From 4f5d26dc534201214849fad3af0848c3662147ac Mon Sep 17 00:00:00 2001 From: ADanianZE Date: Tue, 17 Nov 2020 00:25:23 -0300 Subject: [PATCH 01/26] distance matrix V1: Andy --- aw1s1.xyz | 6 ------ bw1s1.xyz | 6 ------ check_format.xyz | 8 -------- cw2s1.xyz | 12 ------------ main.py | 6 +++--- matrix_r.py | 46 ++++++++++++++++++++++++++++++++++++++++++++++ 6 files changed, 49 insertions(+), 35 deletions(-) delete mode 100644 aw1s1.xyz delete mode 100644 bw1s1.xyz delete mode 100644 check_format.xyz delete mode 100644 cw2s1.xyz create mode 100644 matrix_r.py diff --git a/aw1s1.xyz b/aw1s1.xyz deleted file mode 100644 index ebf39a5..0000000 --- a/aw1s1.xyz +++ /dev/null @@ -1,6 +0,0 @@ - 4 - file -Hg aaaa 0.0000000026 0.0107392362 -O 1.8213760892 0.0000000800 -0.0901652030 -H -0.7989195366 0.1773102636 -H 2.3259447157 0.7989197348 0.1773102636 diff --git a/bw1s1.xyz b/bw1s1.xyz deleted file mode 100644 index a12b584..0000000 --- a/bw1s1.xyz +++ /dev/null @@ -1,6 +0,0 @@ - 4 - file 'w1s1.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- -14 -0.2251299774 0.0000000026 0.0107392362 -au 1.8213760892 0.0000000800 -0.0901652030 -100 2.3259447762 -0.7989195366 0.1773102636 -12 2.3259447157 0.7989197348 0.1773102636 diff --git a/check_format.xyz b/check_format.xyz deleted file mode 100644 index 0953bb2..0000000 --- a/check_format.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 - -h 0.000 0.000 0.000 -o 1.000 0.000 0.200 -hg 1.000 3.000 0.300 -c 2.000 0.500 0.400 -n 1.500 3.300 0.500 -f 3.500 0.000 0.600 \ No newline at end of file diff --git a/cw2s1.xyz b/cw2s1.xyz deleted file mode 100644 index a419cb9..0000000 --- a/cw2s1.xyz +++ /dev/null @@ -1,12 +0,0 @@ - - file 'w2s1.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- -Hg 0.0000026668 -0.0168497190 -0.0009253493 -O 2.0015531788 -0.0663805205 0.0564370903 -H 2.5270886742 0.6198946447 0.5102376629 -H 2.5320189630 -0.4574182146 -0.6640476515 -O -2.0014461936 -0.0606116324 -0.0622201782 -H -2.5277674475 0.6630733379 -0.4524786753 -H -2.5321508417 -0.5171408960 0.6184161011 - - - diff --git a/main.py b/main.py index e7d9d22..3589e7b 100755 --- a/main.py +++ b/main.py @@ -43,7 +43,7 @@ # ------------------------------------------------------------------------------------ import functions # module with all the individuals function to do analysis import sys # module to recognise input argument form terminal (sys.argv) - +import matrix_r # module to calculate of matriz distance # ------------------------------------------------------------------------------------ # ------ Main body # ------------------------------------------------------------------------------------ @@ -71,14 +71,14 @@ # - CESAR: define a grid for each histogram: bond, angle and dihedral angle - + # - ANDY: Computing matrix distance for each XYZ and create a # dictionary whit a panda data frame with all distances between # all possible atomic pairs - + R_Matrix = matrix_r.Distance_Matrix(files_xyz,coordinates_XYZ) diff --git a/matrix_r.py b/matrix_r.py new file mode 100644 index 0000000..509a341 --- /dev/null +++ b/matrix_r.py @@ -0,0 +1,46 @@ +#!/usr/bin/env python3 + +#---------------------------------------------------------# +# -Start: Build Distance Matrix to each .xyz # +#---------------------------------------------------------# +def Distance_Matrix(files_xyz,coordinates_XYZ): + import pandas as pd + import numpy as np + """[summary] + Computing distance matrix for each XYZ and create a dictionary whit + a panda data frame with all distances between all possible atomic pair + Args: + files_xyz (list) : It is a list with those XYZ file's names to analyse + coordinates_XYZ (dictionary) : KEY: file.xyz (str), + VALUES: pandas dataframe (element, x, y, z) + coordinates_xyz = {file.xyz: (element, x, y, z)} + Return: + R_Matrix (dictonary) : KEY: file.xyz (str), + VALUES: pandas dataframe (Distance between atoms) + R_Matrix = {file.xyz: (distance_iatom_jatom)} + """ + nfiles_xyz = len(files_xyz) #Number of files .xyz + R_Matrix = {} + for ifile in range(nfiles_xyz): + XYZ = pd.DataFrame(coordinates_XYZ[files_xyz[ifile]],\ + columns=['x-coordinate','y-coordinate','z-coordinate']) + natoms=len(XYZ['x-coordinate']) #Number of atoms + temporal_R_Matrix = np.zeros((natoms,natoms),dtype=float) + #Computing distance matrix + for iatom in range(natoms): + for jatom in range(natoms): + distance_ab_x = XYZ['x-coordinate'][jatom] - XYZ['x-coordinate'][iatom] + distance_ab_x *= distance_ab_x + distance_ab_y = XYZ['y-coordinate'][jatom] - XYZ['y-coordinate'][iatom] + distance_ab_y *= distance_ab_y + distance_ab_z = XYZ['z-coordinate'][jatom] - XYZ['z-coordinate'][iatom] + distance_ab_z *= distance_ab_z + temporal_R_Matrix[jatom,iatom] =\ + np.sqrt(distance_ab_x+distance_ab_y+distance_ab_z) + df = pd.DataFrame(temporal_R_Matrix) + #Save distance matrix in dictonary + R_Matrix[files_xyz[ifile]] = df + return R_Matrix +#---------------------------------------------------------# +# -End: Build Distance Matrix to each .xyz # +#---------------------------------------------------------# From 018f271a00959a72888a745d4ed0e68388b13753 Mon Sep 17 00:00:00 2001 From: ADanianZE Date: Tue, 24 Nov 2020 00:48:58 -0300 Subject: [PATCH 02/26] add atoms label: first col and row: Dist-Mat --- matrix_r.py | 28 +++++++++++++++++----------- 1 file changed, 17 insertions(+), 11 deletions(-) diff --git a/matrix_r.py b/matrix_r.py index 509a341..478564c 100644 --- a/matrix_r.py +++ b/matrix_r.py @@ -17,27 +17,33 @@ def Distance_Matrix(files_xyz,coordinates_XYZ): Return: R_Matrix (dictonary) : KEY: file.xyz (str), VALUES: pandas dataframe (Distance between atoms) - R_Matrix = {file.xyz: (distance_iatom_jatom)} + R_Matrix = {file.xyz: ( iatom + jatom distance_jatom_iatom)} """ nfiles_xyz = len(files_xyz) #Number of files .xyz - R_Matrix = {} + R_Matrix = {} #Dictonary with distances matrix for ifile in range(nfiles_xyz): - XYZ = pd.DataFrame(coordinates_XYZ[files_xyz[ifile]],\ - columns=['x-coordinate','y-coordinate','z-coordinate']) - natoms=len(XYZ['x-coordinate']) #Number of atoms + natoms=len(coordinates_XYZ[files_xyz[ifile]]['x-coordinate']) #Number of atoms temporal_R_Matrix = np.zeros((natoms,natoms),dtype=float) + label=[] #Computing distance matrix for iatom in range(natoms): + label.append(coordinates_XYZ[files_xyz[ifile]]['element'][iatom]) #Columns' header of dataframe for jatom in range(natoms): - distance_ab_x = XYZ['x-coordinate'][jatom] - XYZ['x-coordinate'][iatom] + distance_ab_x = coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][jatom]\ + - coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][iatom] distance_ab_x *= distance_ab_x - distance_ab_y = XYZ['y-coordinate'][jatom] - XYZ['y-coordinate'][iatom] + distance_ab_y = coordinates_XYZ[files_xyz[ifile]]['y-coordinate'][jatom]\ + - coordinates_XYZ[files_xyz[ifile]]['y-coordinate'][iatom] distance_ab_y *= distance_ab_y - distance_ab_z = XYZ['z-coordinate'][jatom] - XYZ['z-coordinate'][iatom] + distance_ab_z = coordinates_XYZ[files_xyz[ifile]]['z-coordinate'][jatom]\ + - coordinates_XYZ[files_xyz[ifile]]['z-coordinate'][iatom] distance_ab_z *= distance_ab_z - temporal_R_Matrix[jatom,iatom] =\ - np.sqrt(distance_ab_x+distance_ab_y+distance_ab_z) - df = pd.DataFrame(temporal_R_Matrix) + temporal_R_Matrix[jatom][iatom] =\ + np.sqrt(distance_ab_x+distance_ab_y+distance_ab_z) #Distance between atoms + df=pd.DataFrame(temporal_R_Matrix,columns=[label]) + #first column + df.insert(loc=0, column='atom', value=coordinates_XYZ[files_xyz[ifile]]['element']) #Save distance matrix in dictonary R_Matrix[files_xyz[ifile]] = df return R_Matrix From 7a37be68e42f78547546dfbc3e516b4982f8947f Mon Sep 17 00:00:00 2001 From: ADanianZE Date: Tue, 24 Nov 2020 08:53:39 -0300 Subject: [PATCH 03/26] aprovecho simetria Matriz R, adiciono indice label --- matrix_r.py | 22 +++++++++++++++------- 1 file changed, 15 insertions(+), 7 deletions(-) diff --git a/matrix_r.py b/matrix_r.py index 478564c..488283f 100644 --- a/matrix_r.py +++ b/matrix_r.py @@ -27,9 +27,11 @@ def Distance_Matrix(files_xyz,coordinates_XYZ): temporal_R_Matrix = np.zeros((natoms,natoms),dtype=float) label=[] #Computing distance matrix - for iatom in range(natoms): - label.append(coordinates_XYZ[files_xyz[ifile]]['element'][iatom]) #Columns' header of dataframe - for jatom in range(natoms): + for iatom in range(natoms): #Colums + #Labels of columns and rows : str(element) + str(iatom) + label.append(coordinates_XYZ[files_xyz[ifile]]['element'][iatom] + str(iatom)) + jatom = iatom + while jatom < natoms: #Rows distance_ab_x = coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][jatom]\ - coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][iatom] distance_ab_x *= distance_ab_x @@ -39,13 +41,19 @@ def Distance_Matrix(files_xyz,coordinates_XYZ): distance_ab_z = coordinates_XYZ[files_xyz[ifile]]['z-coordinate'][jatom]\ - coordinates_XYZ[files_xyz[ifile]]['z-coordinate'][iatom] distance_ab_z *= distance_ab_z + #Distance between atoms temporal_R_Matrix[jatom][iatom] =\ - np.sqrt(distance_ab_x+distance_ab_y+distance_ab_z) #Distance between atoms + np.sqrt(distance_ab_x+distance_ab_y+distance_ab_z) + #Symmetric term + temporal_R_Matrix[iatom][jatom] = temporal_R_Matrix[jatom][iatom] + jatom += 1 + #Dateframe with distances df=pd.DataFrame(temporal_R_Matrix,columns=[label]) - #first column - df.insert(loc=0, column='atom', value=coordinates_XYZ[files_xyz[ifile]]['element']) - #Save distance matrix in dictonary + #First column of df + df.insert(loc=0, column='atom', value=np.transpose(label)) + #Save df in dictonary R_Matrix[files_xyz[ifile]] = df + print(R_Matrix[files_xyz[ifile]]) return R_Matrix #---------------------------------------------------------# # -End: Build Distance Matrix to each .xyz # From 779a4f89304e894da213a657846e076bd4960846 Mon Sep 17 00:00:00 2001 From: ADanianZE Date: Tue, 24 Nov 2020 13:16:13 -0300 Subject: [PATCH 04/26] sin indice --- matrix_r.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/matrix_r.py b/matrix_r.py index 488283f..b7bb286 100644 --- a/matrix_r.py +++ b/matrix_r.py @@ -28,8 +28,8 @@ def Distance_Matrix(files_xyz,coordinates_XYZ): label=[] #Computing distance matrix for iatom in range(natoms): #Colums - #Labels of columns and rows : str(element) + str(iatom) - label.append(coordinates_XYZ[files_xyz[ifile]]['element'][iatom] + str(iatom)) + #Labels of columns and rows + label.append(coordinates_XYZ[files_xyz[ifile]]['element'][iatom]) jatom = iatom while jatom < natoms: #Rows distance_ab_x = coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][jatom]\ From 94f62da8bb8999dcbdcab4a5b1f7e1a90c2a37af Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Tue, 1 Dec 2020 18:03:09 +1300 Subject: [PATCH 05/26] New distance matrix script and RDA based on filter DataFrames --- .vscode/settings.json | 2 +- 2020-11-11-Note-13-05.pdf | Bin 0 -> 562770 bytes angle.py | 67 +++++++++++++++++++++++++++++++ distance_matrix.py | 82 ++++++++++++++++++++++++++++++++++++++ main.py | 36 +++++++++++------ matrix_r.py | 45 +++++++++++---------- rda.py | 68 +++++++++++++++++++++++++++++++ 7 files changed, 264 insertions(+), 36 deletions(-) create mode 100644 2020-11-11-Note-13-05.pdf create mode 100644 angle.py create mode 100644 distance_matrix.py create mode 100644 rda.py diff --git a/.vscode/settings.json b/.vscode/settings.json index 1c1edce..dc38585 100644 --- a/.vscode/settings.json +++ b/.vscode/settings.json @@ -1,4 +1,4 @@ { - "python.pythonPath": "/usr/local/bin/python3.8", + "python.pythonPath": "/usr/bin/python", "python.linting.enabled": false } \ No newline at end of file diff --git a/2020-11-11-Note-13-05.pdf b/2020-11-11-Note-13-05.pdf new file mode 100644 index 0000000000000000000000000000000000000000..3b9da640cb03a9a587c749f86e2807e434797f9f GIT binary patch literal 562770 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zd@xQ{PHsjRjQKxX@V}BgMxYS34iW|g{LmnP3Tm}XyWog|11BQ&|6951J literal 0 HcmV?d00001 diff --git a/angle.py b/angle.py new file mode 100644 index 0000000..093d7b5 --- /dev/null +++ b/angle.py @@ -0,0 +1,67 @@ +import pandas as pd +import numpy as np + +dfxyz =\ + pd.DataFrame(np.transpose([['A','B','A','C','C','C'],\ + [0.,2.,3.,0.,1.,2.],[0.,0.,1.,0.,5.,0.],[0.,1.,0.,2.,1.,4.]]),\ + columns=['atom','x','y','z']) + +df =\ + pd.DataFrame(\ + np.transpose([['A','B','A','C','C','C'],\ + [0.0,2.24,3.16,2.00,5.20,4.47],[2.24,0.0,1.73,2.24,5.10,3.00],[3.16,1.73,0.0,3.74,4.58,4.24]]),\ + columns=['atom','A','B','A']) + +ncols = len(df.iloc[0,:]) +nrows = len(df.iloc[:,0]) +for icol in range(ncols): + if df.columns[icol] == 'A': #filtro por label del átomo del vertice + vector_vertice=df.iloc[:, [0,icol]].sort_values(by=['A']) + print('\nDistancias con respecto al vertice seleccionado \n',vector_vertice,'\n') + #Se cuenta desde el segundo átomo, ya se sabe quien es el verice, además el segundo átomo se + #empareja con todos los posibles átomos que están a menos de 3 al verice como el segundo átomo + irow_atom1 = 1 + while irow_atom1 < nrows and float(vector_vertice.iloc[irow_atom1+1,1]) < 3. : + #Número de línea del átomo 1 de interes en el dataframe con las coordenadas + nline_atom1_xyz= vector_vertice.index.values[irow_atom1] + #theta = cos^{-1}(A . B/(|A||B|)) + #Coordenadas del primer átomo a una distancia máxima de 3 al verice + A1 = np.zeros((3),dtype=float) + A1[0]=dfxyz.iloc[nline_atom1_xyz,1] + A1[1]=dfxyz.iloc[nline_atom1_xyz,2] + A1[2]=dfxyz.iloc[nline_atom1_xyz,3] + #contador del 2 atomo al vertice + irow_atom2 = irow_atom1 + 1 + #Filtro por distancia máxima + while irow_atom2 < nrows and float(vector_vertice.iloc[irow_atom2,1]) < 3. : + #Número de línea del átomo 2 de interes en el dataframe con las coordenadas + nline_atom2_xyz= vector_vertice.index.values[irow_atom2] + #Coordenadas del segundo átomo a una distancia máxima de 3 al verice + A2 = np.zeros((3),dtype=float) + A2[0]=dfxyz.iloc[nline_atom2_xyz,1] + A2[1]=dfxyz.iloc[nline_atom2_xyz,2] + A2[2]=dfxyz.iloc[nline_atom2_xyz,3] + A1pA2 = np.dot(A1,A2) + #cos(theta) + costheta =\ + A1pA2/(float(vector_vertice.iloc[irow_atom1,1])\ + *float(vector_vertice.iloc[irow_atom2,1])) + #theta + theta = np.arccos(costheta) + #atomo con indice A1--A0(vertice)--A2 + label_A1 = str(vector_vertice.iloc[irow_atom1,0])\ + + str(vector_vertice.index.values[irow_atom1]) + label_A0 = str(vector_vertice.iloc[0,0])\ + + str(vector_vertice.index.values[0]) + label_A2 = str(vector_vertice.iloc[irow_atom2,0])\ + + str(vector_vertice.index.values[irow_atom2]) + print('Angulo entre (',label_A1,',',label_A0,',',label_A2,') : ',theta) + irow_atom2 += 1 + else: + irow_atom2 = nrows + print('\n No hay un segundo átomo a 3 al vertice ',str(vector_vertice.iloc[0,0])\ + + str(vector_vertice.index.values[0])) + irow_atom1 += 1 + else: + if irow_atom1 == 1: + print('\n No hay 2 átomos que estén a una distancia inferior de 3 al vertice') diff --git a/distance_matrix.py b/distance_matrix.py new file mode 100644 index 0000000..e3a2212 --- /dev/null +++ b/distance_matrix.py @@ -0,0 +1,82 @@ +#!/usr/bin/env python3 +# ------------------------------------------------------------------------------------ +# July 2020 +# +# python3.x script by: +# +# name: Edison Florez (github.com/e-florez/) +# email: edisonffh@gmail.com + +# ------------------------------------------------------------------------------------ +# Main body +# ------------------------------------------------------------------------------------ + +def distance_matrix(distances, grid): + import numpy as np + import pandas as pd + """ + + Args: + + Return: + + """ + + ro, rf, dr = grid + + matrix_d = {} + + for xyz in distances: + data_xyz = distances[xyz] + + num_atoms = data_xyz.shape[0] + + # - distance matrix + # upper triangular matrix. It means that the diagonal and the lower triangular portion are zeros + # The upper triangular part has the distance between every atom for a given XYZ file + distance_matrix = np.zeros((num_atoms, num_atoms), dtype=float) + + # - the header for the distnces matrix + header_distance_matrix = [] + + # -------------------------------------------------------------------- + # - Computing the Radial Distribution Function + coordinates_a = np.zeros(3, dtype=float) + coordinates_b = np.zeros(3, dtype=float) + + atom_a = 0 + while atom_a < num_atoms: + coordinates_a[0] = float(data_xyz.iloc[atom_a, 1]) + coordinates_a[1] = float(data_xyz.iloc[atom_a, 2]) + coordinates_a[2] = float(data_xyz.iloc[atom_a, 3]) + + # - the header for the distnces matrix + header_distance_matrix.append(data_xyz.iloc[atom_a, 0]) + + atom_b = atom_a + 1 + while atom_b < num_atoms: + coordinates_b[0] = float(data_xyz.iloc[atom_b, 1]) + coordinates_b[1] = float(data_xyz.iloc[atom_b, 2]) + coordinates_b[2] = float(data_xyz.iloc[atom_b, 3]) + + # - computing euclidean distance + distance = np.linalg.norm(coordinates_a - coordinates_b) + + # ------------------------------------------------ + # - computing distance matrix + distance_matrix[atom_a, atom_b] = distance + distance_matrix[atom_b, atom_a] = distance + + # ------------------------------------------------ + atom_b += 1 + atom_a += 1 + + df = pd.DataFrame(distance_matrix, + columns=header_distance_matrix + ) + + df.insert(0, 'atoms', header_distance_matrix, True) + + matrix_d[xyz] = df + + return matrix_d diff --git a/main.py b/main.py index 3589e7b..d93130a 100755 --- a/main.py +++ b/main.py @@ -20,6 +20,9 @@ # ------------------------------------------------------------------------------------ # Description: +import matrix_r # module to calculate of matriz distance +import sys # module to recognise input argument form terminal (sys.argv) +import functions # module with all the individuals function to do analysis message = """ ********************************************************** @@ -41,16 +44,13 @@ # ------------------------------------------------------------------------------------ # ------ modules # ------------------------------------------------------------------------------------ -import functions # module with all the individuals function to do analysis -import sys # module to recognise input argument form terminal (sys.argv) -import matrix_r # module to calculate of matriz distance # ------------------------------------------------------------------------------------ # ------ Main body # ------------------------------------------------------------------------------------ if __name__ == '__main__': - # - Working directory: checking permission and existence + # - Working directory: checking permission and existence working_dir = functions.working_directory(sys.argv) # - Function to check if XYZ files exist, list and sort them in working directory @@ -59,27 +59,37 @@ # - Choosing XYZ files (by default all in working directory) files_xyz = functions.what_xyz_files(list_files_XYZ, working_dir) - # - Checking if those files has the XYZ format - # to create a dictionary 'coordinates_XYZ' with all the XYZ file + # - Checking if those files has the XYZ format + # to create a dictionary 'coordinates_XYZ' with all the XYZ file # with their coordinates in a pandas data frame coordinates_XYZ = functions.dict_coordinates_xyz(files_xyz) - #----------------------------------------------------------------------- + # ----------------------------------------------------------------------- # At this point we have loaded all coordinates as a pandas dataframe, # for those XYZ file with a right format. + # - CESAR: define a grid for each histogram: bond, angle and dihedral angle + # - ANDY: Computing matrix distance for each XYZ and create a + # dictionary whit a panda data frame with all distances between + # all possible atomic pairs + R_Matrix = matrix_r.Distance_Matrix(files_xyz, coordinates_XYZ) - # - CESAR: define a grid for each histogram: bond, angle and dihedral angle + # - EDISON: Multihistogram analysis for bond ditribution + # - grid to do a histogram analysis, rmin, rmax and bin width + grid = (0.5, 3.0, 0.01) + # - atomic pairs + atom_pair = ['Hg', 'O'] + # - distance matrix + distances = coordinates_XYZ - # - ANDY: Computing matrix distance for each XYZ and create a - # dictionary whit a panda data frame with all distances between - # all possible atomic pairs - R_Matrix = matrix_r.Distance_Matrix(files_xyz,coordinates_XYZ) + import distance_matrix + matrix_d = distance_matrix.distance_matrix(distances, grid) + import rda - # - EDISON: Multihistogram analysis for bond ditribution + rda.rda(matrix_d, atom_pair, grid) diff --git a/matrix_r.py b/matrix_r.py index b7bb286..25068a1 100644 --- a/matrix_r.py +++ b/matrix_r.py @@ -3,7 +3,7 @@ #---------------------------------------------------------# # -Start: Build Distance Matrix to each .xyz # #---------------------------------------------------------# -def Distance_Matrix(files_xyz,coordinates_XYZ): +def Distance_Matrix(files_xyz, coordinates_XYZ): import pandas as pd import numpy as np """[summary] @@ -20,38 +20,39 @@ def Distance_Matrix(files_xyz,coordinates_XYZ): R_Matrix = {file.xyz: ( iatom jatom distance_jatom_iatom)} """ - nfiles_xyz = len(files_xyz) #Number of files .xyz - R_Matrix = {} #Dictonary with distances matrix + nfiles_xyz = len(files_xyz) # Number of files .xyz + R_Matrix = {} # Dictonary with distances matrix for ifile in range(nfiles_xyz): - natoms=len(coordinates_XYZ[files_xyz[ifile]]['x-coordinate']) #Number of atoms - temporal_R_Matrix = np.zeros((natoms,natoms),dtype=float) - label=[] - #Computing distance matrix - for iatom in range(natoms): #Colums - #Labels of columns and rows + natoms = len(coordinates_XYZ[files_xyz[ifile]] + ['x-coordinate']) # Number of atoms + temporal_R_Matrix = np.zeros((natoms, natoms), dtype=float) + label = [] + # Computing distance matrix + for iatom in range(natoms): # Colums + # Labels of columns and rows label.append(coordinates_XYZ[files_xyz[ifile]]['element'][iatom]) jatom = iatom - while jatom < natoms: #Rows - distance_ab_x = coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][jatom]\ - - coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][iatom] + while jatom < natoms: # Rows + distance_ab_x = coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][jatom]\ + - coordinates_XYZ[files_xyz[ifile]]['x-coordinate'][iatom] distance_ab_x *= distance_ab_x - distance_ab_y = coordinates_XYZ[files_xyz[ifile]]['y-coordinate'][jatom]\ - - coordinates_XYZ[files_xyz[ifile]]['y-coordinate'][iatom] + distance_ab_y = coordinates_XYZ[files_xyz[ifile]]['y-coordinate'][jatom]\ + - coordinates_XYZ[files_xyz[ifile]]['y-coordinate'][iatom] distance_ab_y *= distance_ab_y - distance_ab_z = coordinates_XYZ[files_xyz[ifile]]['z-coordinate'][jatom]\ - - coordinates_XYZ[files_xyz[ifile]]['z-coordinate'][iatom] + distance_ab_z = coordinates_XYZ[files_xyz[ifile]]['z-coordinate'][jatom]\ + - coordinates_XYZ[files_xyz[ifile]]['z-coordinate'][iatom] distance_ab_z *= distance_ab_z - #Distance between atoms + # Distance between atoms temporal_R_Matrix[jatom][iatom] =\ np.sqrt(distance_ab_x+distance_ab_y+distance_ab_z) - #Symmetric term + # Symmetric term temporal_R_Matrix[iatom][jatom] = temporal_R_Matrix[jatom][iatom] jatom += 1 - #Dateframe with distances - df=pd.DataFrame(temporal_R_Matrix,columns=[label]) - #First column of df + # Dateframe with distances + df = pd.DataFrame(temporal_R_Matrix, columns=[label]) + # First column of df df.insert(loc=0, column='atom', value=np.transpose(label)) - #Save df in dictonary + # Save df in dictonary R_Matrix[files_xyz[ifile]] = df print(R_Matrix[files_xyz[ifile]]) return R_Matrix diff --git a/rda.py b/rda.py new file mode 100644 index 0000000..213da18 --- /dev/null +++ b/rda.py @@ -0,0 +1,68 @@ +#!/usr/bin/env python3 +# ------------------------------------------------------------------------------------ +# July 2020 +# +# python3.x script by: +# +# name: Edison Florez (github.com/e-florez/) +# email: edisonffh@gmail.com + +# ------------------------------------------------------------------------------------ +# Main body +# ------------------------------------------------------------------------------------ + +def rda(distances, atom_pair, grid): + import pandas as pd + """ + Asking or taking path of working directory from argument of prompt and + verification of working directory + + Args: + distance (dict): dict with a matrix distance for each XYZ file + atom_pair (list [str]): pair of atoms to get the bond distance analysis + grid (3D tuple [float]): min and max distance and bind width to do the histogram + + Return: + + """ + + rmin, rmax, dr = grid + + print('\n\n --------------STARTING HERE---------------------- \n\n') + + for xyz in distances: + df = distances[xyz] + + print('\n NEW-------- \n') + + new_df = df[df['atoms'] == atom_pair[0]] + + print(f'\n File {xyz}, pair: ' + '-'.join(atom_pair) + '\n') + + # print(new_df[atom_pair[1]]) + + new_df = new_df[atom_pair[1]] + + print(new_df) + + print('\n LAST-------- \n') + + last_df = new_df[(new_df > rmin) & (new_df < rmax)] + + last_df = pd.DataFrame(last_df) + + print(last_df) + + # last_df = last_df.to_string(index=False) + + # print(last_df) + + # print('\n ------ \n') + + # for index, column in last_df.iteritems(): + # print(f'{index}\txxxxxx\t {column}') + + # for + + print('---') + # break From 8bd3ed4ca0b582bc50dcb25a63986b9bf77f6546 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 2 Dec 2020 14:43:26 +1300 Subject: [PATCH 06/26] getting column and row index individually, trying :( --- main.py | 4 ++-- rda.py | 22 ++++++++++++++++------ w1s1.xyz => w1s1.xyz-old | 0 w2s1.xyz => w2s1.xyz-old | 0 w3s3.xyz | 12 ++++++++++++ 5 files changed, 30 insertions(+), 8 deletions(-) rename w1s1.xyz => w1s1.xyz-old (100%) rename w2s1.xyz => w2s1.xyz-old (100%) create mode 100644 w3s3.xyz diff --git a/main.py b/main.py index d93130a..4e4af46 100755 --- a/main.py +++ b/main.py @@ -78,10 +78,10 @@ # - EDISON: Multihistogram analysis for bond ditribution # - grid to do a histogram analysis, rmin, rmax and bin width - grid = (0.5, 3.0, 0.01) + grid = (0.5, 3.7, 0.01) # - atomic pairs - atom_pair = ['Hg', 'O'] + atom_pair = ['O', 'H'] # - distance matrix distances = coordinates_XYZ diff --git a/rda.py b/rda.py index 213da18..d0988e4 100644 --- a/rda.py +++ b/rda.py @@ -29,17 +29,19 @@ def rda(distances, atom_pair, grid): rmin, rmax, dr = grid print('\n\n --------------STARTING HERE---------------------- \n\n') - + for xyz in distances: df = distances[xyz] - print('\n NEW-------- \n') + print(df) new_df = df[df['atoms'] == atom_pair[0]] - print(f'\n File {xyz}, pair: ' + '-'.join(atom_pair) + '\n') + print('\n NEW-------- \n') - # print(new_df[atom_pair[1]]) + print(new_df) + + print(f'\n FILE {xyz}, pair: ' + '-'.join(atom_pair) + '\n') new_df = new_df[atom_pair[1]] @@ -49,10 +51,18 @@ def rda(distances, atom_pair, grid): last_df = new_df[(new_df > rmin) & (new_df < rmax)] - last_df = pd.DataFrame(last_df) + # last_df = pd.DataFrame(last_df) print(last_df) + # - getting indexes for ROWS + print('\n First atoms index (rows) \n') + print(last_df.index.to_list()) + + # - getting indexes for COLUMNS + print('\n Second atoms index (COLUMNS) \n') + print(last_df.columns == atom_pair[1]) + # last_df = last_df.to_string(index=False) # print(last_df) @@ -64,5 +74,5 @@ def rda(distances, atom_pair, grid): # for - print('---') + print(' \n\n *** XXXXXXXXXX ***\n\n') # break diff --git a/w1s1.xyz b/w1s1.xyz-old similarity index 100% rename from w1s1.xyz rename to w1s1.xyz-old diff --git a/w2s1.xyz b/w2s1.xyz-old similarity index 100% rename from w2s1.xyz rename to w2s1.xyz-old diff --git a/w3s3.xyz b/w3s3.xyz new file mode 100644 index 0000000..83fc06f --- /dev/null +++ b/w3s3.xyz @@ -0,0 +1,12 @@ + 10 + file 'w3s3.out' was gotten at: ---' ZORA-SR+SO PBE/QZ4P'--- +Hg -0.6948470000 -0.3997160000 0.0004810000 +O 1.3035710000 2.6479640000 -0.0010920000 +H 1.6496690000 3.1073690000 0.7888160000 +H 1.6587450000 3.1063570000 -0.7872590000 +O 1.2049240000 0.2053020000 -0.0001690000 +H 2.2323150000 -0.7151560000 0.0002380000 +H 1.2685510000 1.3331090000 -0.0005610000 +O 3.0068120000 -1.4937750000 -0.0003070000 +H 3.5716870000 -1.5151740000 -0.8023100000 +H 3.5710710000 -1.5165500000 0.8022210000 From 45a2ffe7636178d9fc494223495975e2c84be3db Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Tue, 15 Dec 2020 11:25:59 +1300 Subject: [PATCH 07/26] from Df to np array, to check is filtering is more efficient --- distance_matrix.py | 6 +++--- main.py | 4 ++-- rda_np.py | 46 ++++++++++++++++++++++++++++++++++++++++ w1s1.xyz-old => w1s1.xyz | 0 w3s3.xyz => w3s3.xyz-old | 0 5 files changed, 51 insertions(+), 5 deletions(-) create mode 100644 rda_np.py rename w1s1.xyz-old => w1s1.xyz (100%) rename w3s3.xyz => w3s3.xyz-old (100%) diff --git a/distance_matrix.py b/distance_matrix.py index e3a2212..523f788 100644 --- a/distance_matrix.py +++ b/distance_matrix.py @@ -71,11 +71,11 @@ def distance_matrix(distances, grid): atom_b += 1 atom_a += 1 - df = pd.DataFrame(distance_matrix, - columns=header_distance_matrix + df = pd.DataFrame(distance_matrix + # columns=header_distance_matrix ) - df.insert(0, 'atoms', header_distance_matrix, True) + # df.insert(0, 'atoms', header_distance_matrix, True) matrix_d[xyz] = df diff --git a/main.py b/main.py index 4e4af46..25aee4e 100755 --- a/main.py +++ b/main.py @@ -90,6 +90,6 @@ matrix_d = distance_matrix.distance_matrix(distances, grid) - import rda + import rda_np - rda.rda(matrix_d, atom_pair, grid) + rda_np.rda(matrix_d, atom_pair, grid) diff --git a/rda_np.py b/rda_np.py new file mode 100644 index 0000000..4ece6e7 --- /dev/null +++ b/rda_np.py @@ -0,0 +1,46 @@ +#!/usr/bin/env python3 +# ------------------------------------------------------------------------------------ +# July 2020 +# +# python3.x script by: +# +# name: Edison Florez (github.com/e-florez/) +# email: edisonffh@gmail.com + +# ------------------------------------------------------------------------------------ +# Main body +# ------------------------------------------------------------------------------------ + +def rda(distances, atom_pair, grid): + import pandas as pd + import numpy as np + + """ + Asking or taking path of working directory from argument of prompt and + verification of working directory + + Args: + distance (dict): dict with a matrix distance for each XYZ file + atom_pair (list [str]): pair of atoms to get the bond distance analysis + grid (3D tuple [float]): min and max distance and bind width to do the histogram + + Return: + + """ + + rmin, rmax, dr = grid + + print('\n\n --------------STARTING HERE---------------------- \n\n') + + for xyz in distances: + df = distances[xyz] + print(df) + + # - from pandas DF to numpy array + df = df.to_numpy() + + print(f'\n *********** \n') + print(df) + + print(' \n\n *** XXXXXXXXXX ***\n\n') + # break diff --git a/w1s1.xyz-old b/w1s1.xyz similarity index 100% rename from w1s1.xyz-old rename to w1s1.xyz diff --git a/w3s3.xyz b/w3s3.xyz-old similarity index 100% rename from w3s3.xyz rename to w3s3.xyz-old From cfe1ab10af7e01a6d2e322e26136b59fa1dfe5e0 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 20 Jan 2021 16:34:51 +1300 Subject: [PATCH 08/26] Numpy array to look up distances and get index --- distance_matrix.py | 11 +++++++---- main.py | 6 +++--- rda_np.py | 6 +++++- 3 files changed, 15 insertions(+), 8 deletions(-) diff --git a/distance_matrix.py b/distance_matrix.py index 523f788..e719d10 100644 --- a/distance_matrix.py +++ b/distance_matrix.py @@ -71,12 +71,15 @@ def distance_matrix(distances, grid): atom_b += 1 atom_a += 1 - df = pd.DataFrame(distance_matrix - # columns=header_distance_matrix - ) + df = pd.DataFrame(distance_matrix) - # df.insert(0, 'atoms', header_distance_matrix, True) + # # - inserting columns' name + # df.columns = header_distance_matrix + + # - inserting rows' name + df.insert(0, 'atoms', header_distance_matrix, True) matrix_d[xyz] = df + # matrix_d[xyz] = distance_matrix return matrix_d diff --git a/main.py b/main.py index 25aee4e..08e2959 100755 --- a/main.py +++ b/main.py @@ -73,7 +73,7 @@ # - ANDY: Computing matrix distance for each XYZ and create a # dictionary whit a panda data frame with all distances between # all possible atomic pairs - R_Matrix = matrix_r.Distance_Matrix(files_xyz, coordinates_XYZ) + # R_Matrix = matrix_r.Distance_Matrix(files_xyz, coordinates_XYZ) # - EDISON: Multihistogram analysis for bond ditribution @@ -90,6 +90,6 @@ matrix_d = distance_matrix.distance_matrix(distances, grid) - import rda_np + import rda - rda_np.rda(matrix_d, atom_pair, grid) + rda.rda(matrix_d, atom_pair, grid) diff --git a/rda_np.py b/rda_np.py index 4ece6e7..66c8d11 100644 --- a/rda_np.py +++ b/rda_np.py @@ -36,11 +36,15 @@ def rda(distances, atom_pair, grid): df = distances[xyz] print(df) + df2 = df.loc[:, df.columns == 'atoms'] + # - from pandas DF to numpy array + df = df.loc[:, df.columns != 'atoms'] + df = df.to_numpy() print(f'\n *********** \n') - print(df) + print(df2) print(' \n\n *** XXXXXXXXXX ***\n\n') # break From 311e35aabb7380a8fd3650d74f9c5c488855f9d9 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Sat, 30 Jan 2021 00:02:56 +1300 Subject: [PATCH 09/26] function to choose atoms (pairing) in a region defined by rmin, rmax --- atoms_index_list.py | 91 ++++++++++++++++++++++++++++++++++++++++ functions.py | 14 ++++++- main.py | 18 ++++---- rda_np.py | 65 +++++++++++++++++++--------- w3s3.xyz-old => w3s3.xyz | 0 5 files changed, 159 insertions(+), 29 deletions(-) create mode 100644 atoms_index_list.py rename w3s3.xyz-old => w3s3.xyz (100%) diff --git a/atoms_index_list.py b/atoms_index_list.py new file mode 100644 index 0000000..2fac283 --- /dev/null +++ b/atoms_index_list.py @@ -0,0 +1,91 @@ +#!/usr/bin/env python3 +# ------------------------------------------------------------------------------------ +# July 2020 +# +# python3.x script by: +# +# name: Edison Florez (github.com/e-florez/) +# email: edisonffh@gmail.com + +# ------------------------------------------------------------------------------------ +# Main body +# ------------------------------------------------------------------------------------ + +def neighbors_atoms_pair(distance_matrix, input_pair, rmin, rmax): + import pandas as pd + + """ + Finding pair of atoms into a regind definded by rmin and rmax + + Args: + distance (dict): dict with a matrix distance for each XYZ file + input_pair (list [str]): pair of atoms to get the bond distance analysis + grid (3D tuple [float]): min and max distance and bind width to do the histogram + + Return: + atoms_pair (list of 2D tuples [int]): list of atoms pair with a distance between rmin and rmax + """ + + # - checking inputs + # if len(input_pair) != 2: + # return atoms_pair + + # - distances matrix (no atoms or labels) + df_dist = distance_matrix.loc[:, distance_matrix.columns != 'atoms'] + + # - filtering atoms labels (one column) + df_label = distance_matrix.loc[:, distance_matrix.columns == 'atoms'] + + # - filtering for the each atom from the input pair + df_first_atom= df_label[df_label['atoms'] == input_pair[0]] + df_second_atom= df_label[df_label['atoms'] == input_pair[1]] + + # - getting the index (in tuples) + first_atom = tuple(df_first_atom.index) + second_atom = tuple(df_second_atom.index) + + # - checking what pairs are into rmin, rmax + atoms_pair = [] + for atom_a in first_atom: + for atom_b in second_atom: + distance = df_dist.iloc[atom_a, atom_b] + + if (rmin <= distance) and (distance <= rmax): + atoms_pair.append((atom_a, atom_b)) + + return atoms_pair +# --------------------------------------------------------------------------------------- + + +def atoms_index_list(distances, input_pair, grid): + """ + + Args: + + Return: + + """ + + + rmin, rmax, dr = grid + + n = 0 + while n < (len(input_pair) - 1): + + pair = [] + if n == 2: + # - only for dihedral [A, B, C, D] to get [A, B]; [B, C]; [B, D] (instead of [C, D]) + pair.append(input_pair[n-1]) + pair.append(input_pair[n+1]) + else: + pair.append(input_pair[n]) + pair.append(input_pair[n+1]) + + print(f'\n {pair}') + + atoms_pair = neighbors_atoms_pair(distances, pair, rmin, rmax) + + + print(atoms_pair) + + n += 1 \ No newline at end of file diff --git a/functions.py b/functions.py index 5066416..e89535d 100755 --- a/functions.py +++ b/functions.py @@ -143,7 +143,7 @@ def reading_files_xyz(working_dir): count = 0 columns = 4 while count < len(list_xyz): - print(f'\t'.join(list_xyz[count:count + columns])) + print(f'\t' + f'\t'.join(list_xyz[count:count + columns])) count += columns @@ -183,7 +183,7 @@ def what_xyz_files(files_list_xyz, working_dir): input_list = input_list.split(',') if len(input_list[0]) == 0 or input_list[0].lower().strip() == 'all': - return files_list_xyz + files_list = list(files_list_xyz) else: @@ -203,6 +203,16 @@ def what_xyz_files(files_list_xyz, working_dir): # - EXITING with a not empty list if len(files_list) > 0: break + + print(f'\tworking files:') + count = 0 + columns = 4 + while count < len(files_list): + print(f'\t' + f'\t'.join(files_list[count:count + columns])) + + count += columns + + print() return files_list # --------------------------------------------------------------------------------------- diff --git a/main.py b/main.py index 08e2959..3b33389 100755 --- a/main.py +++ b/main.py @@ -78,18 +78,20 @@ # - EDISON: Multihistogram analysis for bond ditribution # - grid to do a histogram analysis, rmin, rmax and bin width - grid = (0.5, 3.7, 0.01) + # grid = (0.5, 3.7, 0.01) + grid = (0.5, 3.0, 0.01) # - atomic pairs - atom_pair = ['O', 'H'] + input_pair = ['Hg', 'O', 'H'] # - distance matrix - distances = coordinates_XYZ - import distance_matrix + distances_dict = distance_matrix.distance_matrix(coordinates_XYZ, grid) - matrix_d = distance_matrix.distance_matrix(distances, grid) - - import rda + # - loop over each XYZ file + for xyz in distances_dict: + distances = distances_dict[xyz] - rda.rda(matrix_d, atom_pair, grid) + # - getting atoms list to compute distance, angle or dihedral + import atoms_index_list + atoms_index_list.atoms_index_list(distances, input_pair, grid) diff --git a/rda_np.py b/rda_np.py index 66c8d11..7fa3b90 100644 --- a/rda_np.py +++ b/rda_np.py @@ -11,40 +11,67 @@ # Main body # ------------------------------------------------------------------------------------ -def rda(distances, atom_pair, grid): +def neighbors_atoms_pair(df, input_pair, rmin, rmax): import pandas as pd - import numpy as np """ - Asking or taking path of working directory from argument of prompt and - verification of working directory + Finding pair of atoms into a regind definded by rmin and rmax Args: distance (dict): dict with a matrix distance for each XYZ file - atom_pair (list [str]): pair of atoms to get the bond distance analysis + input_pair (list [str]): pair of atoms to get the bond distance analysis grid (3D tuple [float]): min and max distance and bind width to do the histogram Return: - + atoms_pair (list of 2D tuples [int]): list of atoms pair with a distance between rmin and rmax """ - rmin, rmax, dr = grid + # - checking inputs + # if len(input_pair) != 2: + # return atoms_pair + + # - distances matrix (no atoms or labels) + df_dist = df.loc[:, df.columns != 'atoms'] - print('\n\n --------------STARTING HERE---------------------- \n\n') + # - filtering atoms labels (one column) + df_label = df.loc[:, df.columns == 'atoms'] - for xyz in distances: - df = distances[xyz] - print(df) + # - filtering for the each atom from the input pair + df_first_atom= df_label[df_label['atoms'] == input_pair[0]] + df_second_atom= df_label[df_label['atoms'] == input_pair[1]] + + # - getting the index (in tuples) + first_atom = tuple(df_first_atom.index) + second_atom = tuple(df_second_atom.index) + + # - checking what pairs are into rmin, rmax + atoms_pair = [] + for atom_a in first_atom: + for atom_b in second_atom: + distance = df_dist.iloc[atom_a, atom_b] + + if (rmin <= distance) and (distance <= rmax): + atoms_pair.append((atom_a, atom_b)) + + return atoms_pair - df2 = df.loc[:, df.columns == 'atoms'] - # - from pandas DF to numpy array - df = df.loc[:, df.columns != 'atoms'] +def atoms_index_list(distances, input_pair, grid): + """ + + Args: - df = df.to_numpy() + Return: - print(f'\n *********** \n') - print(df2) + """ + - print(' \n\n *** XXXXXXXXXX ***\n\n') - # break + rmin, rmax, dr = grid + + for xyz in distances: + df = distances[xyz] + + atoms_pair = neighbors_atoms_pair(df, input_pair, rmin, rmax) + + + print(atoms_pair) \ No newline at end of file diff --git a/w3s3.xyz-old b/w3s3.xyz similarity index 100% rename from w3s3.xyz-old rename to w3s3.xyz From 6e8041045406186325edeb53b5947f783ce07ee0 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Tue, 9 Feb 2021 09:29:03 +1300 Subject: [PATCH 10/26] gruopping atoms index --- atoms_index_list.py | 145 ++++++++++++++++++++++++++++++++++++--- main.py | 3 +- w1s1.xyz => w1s1.xyz-old | 0 3 files changed, 137 insertions(+), 11 deletions(-) rename w1s1.xyz => w1s1.xyz-old (100%) diff --git a/atoms_index_list.py b/atoms_index_list.py index 2fac283..21bf49c 100644 --- a/atoms_index_list.py +++ b/atoms_index_list.py @@ -15,7 +15,7 @@ def neighbors_atoms_pair(distance_matrix, input_pair, rmin, rmax): import pandas as pd """ - Finding pair of atoms into a regind definded by rmin and rmax + Finding pair of atoms, neighborhood definded by rmin and rmax Args: distance (dict): dict with a matrix distance for each XYZ file @@ -52,40 +52,165 @@ def neighbors_atoms_pair(distance_matrix, input_pair, rmin, rmax): if (rmin <= distance) and (distance <= rmax): atoms_pair.append((atom_a, atom_b)) + # atoms_pair.append((atom_a+1, atom_b+1)) return atoms_pair # --------------------------------------------------------------------------------------- -def atoms_index_list(distances, input_pair, grid): +def atoms_index_list(distances, input_list, grid): """ + For a list of max 4 elements: bond distance [A, B]; bond angle [A, B, C]; and + dihedral angle [A, B, C, D], we split every list in pairs and compute which of them + are into rmin, rmax. + + WARNING: input_list order MATTER! [A, B, C] != [A, C, B] + + For instance, + input: [A, B, C] splits into [A, B] and [B, C] to find neighbors and returns + atoms index for those between rmin, rmax Args: + distance (dataframe): distances matrix for each XYZ file + input_list (list [str]): list of atoms to define neighbors + grid (3D tuple [float]): min and max distance and bind width to do the histogram + Return: """ + print(f'-'*30) rmin, rmax, dr = grid + list_atoms_index = [] n = 0 - while n < (len(input_pair) - 1): + while n < (len(input_list) - 1): pair = [] if n == 2: # - only for dihedral [A, B, C, D] to get [A, B]; [B, C]; [B, D] (instead of [C, D]) - pair.append(input_pair[n-1]) - pair.append(input_pair[n+1]) + pair.append(input_list[n-1]) + pair.append(input_list[n+1]) else: - pair.append(input_pair[n]) - pair.append(input_pair[n+1]) + pair.append(input_list[n]) + pair.append(input_list[n+1]) - print(f'\n {pair}') + n += 1 atoms_pair = neighbors_atoms_pair(distances, pair, rmin, rmax) + + print(f'\n {pair}') + print(atoms_pair) + + # - list of lists (max 3 lists), for each pair we have a list of index + list_atoms_index.append(atoms_pair) + # - the first list has a key atom (pivot). For [A, B, C] or [A, B, C, D], + # 'B' is pivot atom (which defines the angle) + firts_list = list_atoms_index[0] - print(atoms_pair) + # list of tuples to compute distances, angle or dihedrals + index_to_return = [] + + # - avoiding equivalent trends; i.e., + # [A, B] is equivalent to [B, A] + # [A, B, C] is equivalent to [C, B, A] + # [A, B, C, D] is equivalent to [A, B, D, C] + duplicates_list = [] + + + + + atoms_index = [] + + + + for first_pair in firts_list: + + pivot_atom = first_pair[1] + left_atom = first_pair[0] + + + # - looking for connection through pivot atom; i.e., + # for [A, B] (first_pair) we use 'B' (pivot) to look + # on [B, C] (pair_list) and group them to [A, B, C]. + # for [A, B] (first_pair), where left_atom: 'A', pivot_atom: 'B' + for pair1 in list_atoms_index[1]: + + # - getting index for the list of atoms to return + # pair = [B, C], then pivot must be iqual to 'B' + # and left_atom must not be iqual to C + if (pivot_atom == pair1[0] and left_atom != pair1[1]): + + + + + # - only for dihedral + if len(list_atoms_index) > 2: + for pair2 in list_atoms_index[2]: + + if (pivot_atom == pair2[0] and left_atom != pair2[1] + and pair1[1] != pair2[1]): + + + indexes = [left_atom+1, pivot_atom+1, + pair1[1]+1, pair2[1]+1] + indexes_rev = [left_atom+1, pivot_atom+1, + pair2[1]+1, pair1[1]+1] + + atoms_index.append(indexes) + + else: + pass ################ Warning! no atom found for dihedral + + else: + indexes = [left_atom+1, pivot_atom+1, pair1[1]+1] + indexes_rev = [pair1[1]+1, pivot_atom+1, left_atom+1] + + atoms_index.append(indexes) + + + + + if indexes not in duplicates_list: + duplicates_list.append(indexes) + duplicates_list.append(indexes_rev) + index_to_return.append(atoms_index) + + + + # atoms_index = [(x+1) for x in atoms_index] + + # index_result = tuple(atoms_index) + + # print(f'index: {atoms_index}') + + + # # - deleting duplicates + # if len(atoms_index) == 4: + # # - len([A, B, C, D]) iqual four means dihedral angle; i.e., + # # [A, B, C, D] is equivalent to [A, B, D, C] + # duplicates_list.append(index_result[:2]) # reversed + # duplicates_list.append(index_result[-1]) # reversed + # duplicates_list.append(index_result[-2]) # reversed + # else: + # # - len([A, B, C]) iqual three means plane angle; i.e., + # # [A, B] is equivalent to [B, A] + # # [A, B, C] is equivalent to [C, B, A] + # duplicates_list.append(index_result[::-1]) # reversed + + # if index_result not in duplicates_list: + # duplicates_list.append(index_result) + # index_to_return.append(tuple(index_result)) + + # atoms_index = [] + + + + + print(f'\n***********') + print(f'results: {index_to_return}') - n += 1 \ No newline at end of file + print(f'\n XXXXXXXXXXXXXX \n') \ No newline at end of file diff --git a/main.py b/main.py index 3b33389..1ef56da 100755 --- a/main.py +++ b/main.py @@ -82,7 +82,8 @@ grid = (0.5, 3.0, 0.01) # - atomic pairs - input_pair = ['Hg', 'O', 'H'] + # input_pair = ['Hg', 'O', 'H'] + input_pair = ['Hg', 'O', 'H', 'H'] # - distance matrix import distance_matrix diff --git a/w1s1.xyz b/w1s1.xyz-old similarity index 100% rename from w1s1.xyz rename to w1s1.xyz-old From 72582fbbdc54c3b062ac45d6790491c405dd64af Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 10 Feb 2021 13:34:46 +1300 Subject: [PATCH 11/26] function to get index for atoms to compute distance, angle or dihedral --- atoms_index_list.py | 153 ++++++++++++++++---------------------------- main.py | 16 +++-- 2 files changed, 65 insertions(+), 104 deletions(-) diff --git a/atoms_index_list.py b/atoms_index_list.py index 21bf49c..0e16056 100644 --- a/atoms_index_list.py +++ b/atoms_index_list.py @@ -28,8 +28,8 @@ def neighbors_atoms_pair(distance_matrix, input_pair, rmin, rmax): # - checking inputs # if len(input_pair) != 2: - # return atoms_pair - + # return atoms_pair + # - distances matrix (no atoms or labels) df_dist = distance_matrix.loc[:, distance_matrix.columns != 'atoms'] @@ -37,8 +37,8 @@ def neighbors_atoms_pair(distance_matrix, input_pair, rmin, rmax): df_label = distance_matrix.loc[:, distance_matrix.columns == 'atoms'] # - filtering for the each atom from the input pair - df_first_atom= df_label[df_label['atoms'] == input_pair[0]] - df_second_atom= df_label[df_label['atoms'] == input_pair[1]] + df_first_atom = df_label[df_label['atoms'] == input_pair[0]] + df_second_atom = df_label[df_label['atoms'] == input_pair[1]] # - getting the index (in tuples) first_atom = tuple(df_first_atom.index) @@ -46,7 +46,7 @@ def neighbors_atoms_pair(distance_matrix, input_pair, rmin, rmax): # - checking what pairs are into rmin, rmax atoms_pair = [] - for atom_a in first_atom: + for atom_a in first_atom: for atom_b in second_atom: distance = df_dist.iloc[atom_a, atom_b] @@ -65,7 +65,7 @@ def atoms_index_list(distances, input_list, grid): are into rmin, rmax. WARNING: input_list order MATTER! [A, B, C] != [A, C, B] - + For instance, input: [A, B, C] splits into [A, B] and [B, C] to find neighbors and returns atoms index for those between rmin, rmax @@ -79,15 +79,15 @@ def atoms_index_list(distances, input_list, grid): Return: """ - + print(f'-'*30) rmin, rmax, dr = grid - + list_atoms_index = [] n = 0 - while n < (len(input_list) - 1): - + while n < (len(input_list) - 1): + pair = [] if n == 2: # - only for dihedral [A, B, C, D] to get [A, B]; [B, C]; [B, D] (instead of [C, D]) @@ -95,122 +95,79 @@ def atoms_index_list(distances, input_list, grid): pair.append(input_list[n+1]) else: pair.append(input_list[n]) - pair.append(input_list[n+1]) - + pair.append(input_list[n+1]) + n += 1 - + atoms_pair = neighbors_atoms_pair(distances, pair, rmin, rmax) - print(f'\n {pair}') - print(atoms_pair) - # - list of lists (max 3 lists), for each pair we have a list of index list_atoms_index.append(atoms_pair) - - # - the first list has a key atom (pivot). For [A, B, C] or [A, B, C, D], + + if len(list_atoms_index) == 1: + # - bond distance + index_to_return = list_atoms_index + return index_to_return + + # - the first list has a key atom (pivot). For [A, B, C] or [A, B, C, D], # 'B' is pivot atom (which defines the angle) firts_list = list_atoms_index[0] - + # list of tuples to compute distances, angle or dihedrals index_to_return = [] - - # - avoiding equivalent trends; i.e., + + # - avoiding equivalent trends; i.e., # [A, B] is equivalent to [B, A] # [A, B, C] is equivalent to [C, B, A] - # [A, B, C, D] is equivalent to [A, B, D, C] + # [A, B, C, D] is equivalent to [A, B, D, C] duplicates_list = [] - - - - - atoms_index = [] - - + + # atoms_index = [] for first_pair in firts_list: - + pivot_atom = first_pair[1] left_atom = first_pair[0] - - - # - looking for connection through pivot atom; i.e., + + # - looking for connection through pivot atom; i.e., # for [A, B] (first_pair) we use 'B' (pivot) to look # on [B, C] (pair_list) and group them to [A, B, C]. # for [A, B] (first_pair), where left_atom: 'A', pivot_atom: 'B' - for pair1 in list_atoms_index[1]: - + for pair1 in list_atoms_index[1]: + # - getting index for the list of atoms to return # pair = [B, C], then pivot must be iqual to 'B' # and left_atom must not be iqual to C if (pivot_atom == pair1[0] and left_atom != pair1[1]): - - - # - only for dihedral if len(list_atoms_index) > 2: for pair2 in list_atoms_index[2]: - - if (pivot_atom == pair2[0] and left_atom != pair2[1] - and pair1[1] != pair2[1]): - - - indexes = [left_atom+1, pivot_atom+1, + + if (pivot_atom == pair2[0] + and left_atom != pair2[1] + and pair1[1] != pair2[1]): + + atoms_index = [left_atom+1, pivot_atom+1, pair1[1]+1, pair2[1]+1] - indexes_rev = [left_atom+1, pivot_atom+1, + atoms_index_rev = [left_atom+1, pivot_atom+1, pair2[1]+1, pair1[1]+1] - atoms_index.append(indexes) - else: - pass ################ Warning! no atom found for dihedral - - else: - indexes = [left_atom+1, pivot_atom+1, pair1[1]+1] - indexes_rev = [pair1[1]+1, pivot_atom+1, left_atom+1] - - atoms_index.append(indexes) - - - - - if indexes not in duplicates_list: - duplicates_list.append(indexes) - duplicates_list.append(indexes_rev) - index_to_return.append(atoms_index) - - - - # atoms_index = [(x+1) for x in atoms_index] - - # index_result = tuple(atoms_index) - - # print(f'index: {atoms_index}') - - - # # - deleting duplicates - # if len(atoms_index) == 4: - # # - len([A, B, C, D]) iqual four means dihedral angle; i.e., - # # [A, B, C, D] is equivalent to [A, B, D, C] - # duplicates_list.append(index_result[:2]) # reversed - # duplicates_list.append(index_result[-1]) # reversed - # duplicates_list.append(index_result[-2]) # reversed - # else: - # # - len([A, B, C]) iqual three means plane angle; i.e., - # # [A, B] is equivalent to [B, A] - # # [A, B, C] is equivalent to [C, B, A] - # duplicates_list.append(index_result[::-1]) # reversed - - # if index_result not in duplicates_list: - # duplicates_list.append(index_result) - # index_to_return.append(tuple(index_result)) - - # atoms_index = [] - - - - - print(f'\n***********') - print(f'results: {index_to_return}') - - print(f'\n XXXXXXXXXXXXXX \n') \ No newline at end of file + pass # Warning! no atom found for dihedral + + else: + atoms_index = [left_atom+1, pivot_atom+1, pair1[1]+1] + atoms_index_rev = [pair1[1]+1, pivot_atom+1, left_atom+1] + + if atoms_index not in duplicates_list: + duplicates_list.append(atoms_index) + duplicates_list.append(atoms_index_rev) + index_to_return.append(tuple(atoms_index)) + + return index_to_return + + # print(f'\n***********') + # print(f'results: {index_to_return}') + + # print(f'\n XXXXXXXXXXXXXX \n') diff --git a/main.py b/main.py index 1ef56da..02d967d 100755 --- a/main.py +++ b/main.py @@ -78,21 +78,25 @@ # - EDISON: Multihistogram analysis for bond ditribution # - grid to do a histogram analysis, rmin, rmax and bin width - # grid = (0.5, 3.7, 0.01) grid = (0.5, 3.0, 0.01) - # - atomic pairs - # input_pair = ['Hg', 'O', 'H'] - input_pair = ['Hg', 'O', 'H', 'H'] - # - distance matrix import distance_matrix distances_dict = distance_matrix.distance_matrix(coordinates_XYZ, grid) + # - atomic pairs + # input_pair = ['H', 'O'] + # input_pair = ['H', 'O', 'H'] + input_pair = ['Hg', 'O', 'H', 'H'] + # - loop over each XYZ file for xyz in distances_dict: distances = distances_dict[xyz] # - getting atoms list to compute distance, angle or dihedral import atoms_index_list - atoms_index_list.atoms_index_list(distances, input_pair, grid) + abc = atoms_index_list.atoms_index_list(distances, input_pair, grid) + +print(f'requiring: {input_pair}\n') +print(abc) +print('\n\n') From 3af0fe2414572306952d97b51886db7877c37f6f Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 10 Feb 2021 14:25:12 +1300 Subject: [PATCH 12/26] dictionary with atoms index according to input list --- atoms_index_list.py | 47 +++++++++++++++------------------------------ main.py | 35 ++++++++++++++++++++++++--------- 2 files changed, 42 insertions(+), 40 deletions(-) diff --git a/atoms_index_list.py b/atoms_index_list.py index 0e16056..605cfb8 100644 --- a/atoms_index_list.py +++ b/atoms_index_list.py @@ -79,9 +79,6 @@ def atoms_index_list(distances, input_list, grid): Return: """ - - print(f'-'*30) - rmin, rmax, dr = grid list_atoms_index = [] @@ -99,20 +96,17 @@ def atoms_index_list(distances, input_list, grid): n += 1 + # - computing list of pair into a region atoms_pair = neighbors_atoms_pair(distances, pair, rmin, rmax) - # - list of lists (max 3 lists), for each pair we have a list of index list_atoms_index.append(atoms_pair) + # - list of lists (max 3 lists), for each pair we have a list of index if len(list_atoms_index) == 1: # - bond distance - index_to_return = list_atoms_index + index_to_return = list(list_atoms_index[0]) return index_to_return - # - the first list has a key atom (pivot). For [A, B, C] or [A, B, C, D], - # 'B' is pivot atom (which defines the angle) - firts_list = list_atoms_index[0] - # list of tuples to compute distances, angle or dihedrals index_to_return = [] @@ -122,21 +116,21 @@ def atoms_index_list(distances, input_list, grid): # [A, B, C, D] is equivalent to [A, B, D, C] duplicates_list = [] - # atoms_index = [] + # - the first list has a key atom (pivot). For [A, B, C] or [A, B, C, D], + # 'B' is pivot atom (which defines the angle) + firts_list = list_atoms_index[0] + # for [A, B] (first_pair) we use 'B' (pivot) for first_pair in firts_list: + # for [A, B] (first_pair), left_atom: 'A', pivot_atom: 'B' pivot_atom = first_pair[1] left_atom = first_pair[0] - # - looking for connection through pivot atom; i.e., - # for [A, B] (first_pair) we use 'B' (pivot) to look - # on [B, C] (pair_list) and group them to [A, B, C]. - # for [A, B] (first_pair), where left_atom: 'A', pivot_atom: 'B' + # - looking for connection through pivot atom. for pair1 in list_atoms_index[1]: - # - getting index for the list of atoms to return - # pair = [B, C], then pivot must be iqual to 'B' + # - for pair [B, C], then pivot must be iqual to 'B' # and left_atom must not be iqual to C if (pivot_atom == pair1[0] and left_atom != pair1[1]): @@ -148,17 +142,13 @@ def atoms_index_list(distances, input_list, grid): and left_atom != pair2[1] and pair1[1] != pair2[1]): - atoms_index = [left_atom+1, pivot_atom+1, - pair1[1]+1, pair2[1]+1] - atoms_index_rev = [left_atom+1, pivot_atom+1, - pair2[1]+1, pair1[1]+1] - - else: - pass # Warning! no atom found for dihedral - + atoms_index = [left_atom, pivot_atom, + pair1[1], pair2[1]] + atoms_index_rev = [left_atom, pivot_atom, + pair2[1], pair1[1]] else: - atoms_index = [left_atom+1, pivot_atom+1, pair1[1]+1] - atoms_index_rev = [pair1[1]+1, pivot_atom+1, left_atom+1] + atoms_index = [left_atom, pivot_atom, pair1[1]] + atoms_index_rev = [pair1[1], pivot_atom, left_atom] if atoms_index not in duplicates_list: duplicates_list.append(atoms_index) @@ -166,8 +156,3 @@ def atoms_index_list(distances, input_list, grid): index_to_return.append(tuple(atoms_index)) return index_to_return - - # print(f'\n***********') - # print(f'results: {index_to_return}') - - # print(f'\n XXXXXXXXXXXXXX \n') diff --git a/main.py b/main.py index 02d967d..3ce26b9 100755 --- a/main.py +++ b/main.py @@ -85,18 +85,35 @@ distances_dict = distance_matrix.distance_matrix(coordinates_XYZ, grid) # - atomic pairs - # input_pair = ['H', 'O'] - # input_pair = ['H', 'O', 'H'] - input_pair = ['Hg', 'O', 'H', 'H'] + input_list = ['H', 'O'] + # input_list = ['H', 'O', 'H'] + # input_list = ['Hg', 'O', 'H', 'H'] - # - loop over each XYZ file + # - loop over each XYZ file to get atoms index + index_dict = {} for xyz in distances_dict: distances = distances_dict[xyz] # - getting atoms list to compute distance, angle or dihedral import atoms_index_list - abc = atoms_index_list.atoms_index_list(distances, input_pair, grid) - -print(f'requiring: {input_pair}\n') -print(abc) -print('\n\n') + atoms_index = atoms_index_list.atoms_index_list( + distances, input_list, grid) + + # - dictionary with atoms index according to input list + index_dict[xyz] = atoms_index + + # @@@@ - index starts at zero. + tmp = [] + for t in atoms_index: + tmp2 = [] + for s in t: + tmp2.append(s+1) + tmp.append(tuple(tmp2)) + + print(f'file: {xyz}') + print(f'requiring: {input_list}\n') + # print(atoms_index) + print(tmp) + print('\n\n') + + # - histogram analysis From 9e33c4d8317ab1fa56b728433faf0df71097f23f Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 10 Feb 2021 14:31:31 +1300 Subject: [PATCH 13/26] starting a function to get histograms for bond distance, angle and dihedral --- atoms_index_list.py | 1 + main.py | 13 ++++++++++++- 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/atoms_index_list.py b/atoms_index_list.py index 605cfb8..505bf6c 100644 --- a/atoms_index_list.py +++ b/atoms_index_list.py @@ -150,6 +150,7 @@ def atoms_index_list(distances, input_list, grid): atoms_index = [left_atom, pivot_atom, pair1[1]] atoms_index_rev = [pair1[1], pivot_atom, left_atom] + # - avoiding duplicates if atoms_index not in duplicates_list: duplicates_list.append(atoms_index) duplicates_list.append(atoms_index_rev) diff --git a/main.py b/main.py index 3ce26b9..9ff60f8 100755 --- a/main.py +++ b/main.py @@ -102,7 +102,8 @@ # - dictionary with atoms index according to input list index_dict[xyz] = atoms_index - # @@@@ - index starts at zero. + # @@@ ----------------------------------------------- + # - index starts at zero. tmp = [] for t in atoms_index: tmp2 = [] @@ -115,5 +116,15 @@ # print(atoms_index) print(tmp) print('\n\n') + # @@@ ----------------------------------------------- # - histogram analysis + if len(input_list) == 2: + # - bond distance analysis; i.e., input_list = [A, B] + pass + elif len(input_list) == 3: + # - anglular analysis; i.e., input_list = [A, B, C] + pass + elif len(input_list) == 4: + # - dihedral analysis; i.e., input_list = [A, B, C, D] + pass From d4cd0334da1587140001ed42ec4de7ee2cf7457a Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 10 Feb 2021 22:35:37 +1300 Subject: [PATCH 14/26] starting function to make RDA --- main.py | 11 ++++++----- rda.py | 57 ++++++++++++++------------------------------------------- 2 files changed, 20 insertions(+), 48 deletions(-) diff --git a/main.py b/main.py index 9ff60f8..58f8e94 100755 --- a/main.py +++ b/main.py @@ -96,13 +96,12 @@ # - getting atoms list to compute distance, angle or dihedral import atoms_index_list - atoms_index = atoms_index_list.atoms_index_list( - distances, input_list, grid) + atoms_index = atoms_index_list.atoms_index_list(distances, input_list, grid) # - dictionary with atoms index according to input list index_dict[xyz] = atoms_index - # @@@ ----------------------------------------------- + # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ # - index starts at zero. tmp = [] for t in atoms_index: @@ -116,12 +115,14 @@ # print(atoms_index) print(tmp) print('\n\n') - # @@@ ----------------------------------------------- + # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ # - histogram analysis if len(input_list) == 2: # - bond distance analysis; i.e., input_list = [A, B] - pass + import rda + rda.rda(index_dict, distances_dict, grid) + elif len(input_list) == 3: # - anglular analysis; i.e., input_list = [A, B, C] pass diff --git a/rda.py b/rda.py index d0988e4..f12c193 100644 --- a/rda.py +++ b/rda.py @@ -11,16 +11,12 @@ # Main body # ------------------------------------------------------------------------------------ -def rda(distances, atom_pair, grid): +def rda(index_dict, distances_dict, grid): import pandas as pd """ - Asking or taking path of working directory from argument of prompt and - verification of working directory + Args: - distance (dict): dict with a matrix distance for each XYZ file - atom_pair (list [str]): pair of atoms to get the bond distance analysis - grid (3D tuple [float]): min and max distance and bind width to do the histogram Return: @@ -30,49 +26,24 @@ def rda(distances, atom_pair, grid): print('\n\n --------------STARTING HERE---------------------- \n\n') - for xyz in distances: - df = distances[xyz] - - print(df) - - new_df = df[df['atoms'] == atom_pair[0]] - - print('\n NEW-------- \n') - - print(new_df) - - print(f'\n FILE {xyz}, pair: ' + '-'.join(atom_pair) + '\n') - - new_df = new_df[atom_pair[1]] - - print(new_df) - - print('\n LAST-------- \n') - - last_df = new_df[(new_df > rmin) & (new_df < rmax)] - - # last_df = pd.DataFrame(last_df) - - print(last_df) - - # - getting indexes for ROWS - print('\n First atoms index (rows) \n') - print(last_df.index.to_list()) + for xyz in index_dict: + indexes = index_dict[xyz] + distances_df = distances_dict[xyz] + + # - distances matrix (no atoms or labels) + distances_df = distances_df.loc[:, distances_df.columns != 'atoms'] - # - getting indexes for COLUMNS - print('\n Second atoms index (COLUMNS) \n') - print(last_df.columns == atom_pair[1]) + for atom_a in first_atom: + for atom_b in second_atom: + distance = distances_df.iloc[atom_a, atom_b] - # last_df = last_df.to_string(index=False) + print(distances) - # print(last_df) + for pair in indexes: + - # print('\n ------ \n') - # for index, column in last_df.iteritems(): - # print(f'{index}\txxxxxx\t {column}') - # for print(' \n\n *** XXXXXXXXXX ***\n\n') # break From 225865edc4b917d0f79c3be65f89a90a59e6a600 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Thu, 11 Feb 2021 14:37:32 +1300 Subject: [PATCH 15/26] function to get histograms for distance, angle, and dihedral is DONE (we need to include comments and explain in the best way possible) --- ada_H-O-H.dat | 39 +++++++ atoms_index_list.py | 40 +++++++ dada_Hg-O-H-H.dat | 73 +++++++++++++ dihedral.py | 46 ++++++++ histogram.py | 158 ++++++++++++++++++++++++++++ main.py | 111 +++++++++++++------- mp2_xyz/rda_H-O.dat | 58 ++++++++++ mp2_xyz/w1s1.xyz | 6 ++ mp2_xyz/w2s1.xyz | 9 ++ mp2_xyz/w3s1.xyz | 12 +++ mp2_xyz/w3s2.xyz | 12 +++ mp2_xyz/w3s3.xyz | 12 +++ mp2_xyz/w4s1.xyz | 15 +++ mp2_xyz/w4s2.xyz | 15 +++ mp2_xyz/w4s3.xyz | 15 +++ mp2_xyz/w4s4.xyz | 15 +++ mp2_xyz/w5s1.xyz | 18 ++++ mp2_xyz/w5s10.xyz | 18 ++++ mp2_xyz/w5s2.xyz | 18 ++++ mp2_xyz/w5s3.xyz | 18 ++++ mp2_xyz/w5s4.xyz | 18 ++++ mp2_xyz/w5s5.xyz | 18 ++++ mp2_xyz/w5s6.xyz | 18 ++++ mp2_xyz/w5s7.xyz | 18 ++++ mp2_xyz/w5s8.xyz | 18 ++++ mp2_xyz/w5s9.xyz | 18 ++++ mp2_xyz/w6s1.xyz | 21 ++++ mp2_xyz/w6s10.xyz | 21 ++++ mp2_xyz/w6s11.xyz | 21 ++++ mp2_xyz/w6s12.xyz | 21 ++++ mp2_xyz/w6s13.xyz | 21 ++++ mp2_xyz/w6s14.xyz | 21 ++++ mp2_xyz/w6s15.xyz | 21 ++++ mp2_xyz/w6s16.xyz | 21 ++++ mp2_xyz/w6s18.xyz | 21 ++++ mp2_xyz/w6s19.xyz | 21 ++++ mp2_xyz/w6s2.xyz | 21 ++++ mp2_xyz/w6s21.xyz | 21 ++++ mp2_xyz/w6s22.xyz | 21 ++++ mp2_xyz/w6s23.xyz | 21 ++++ mp2_xyz/w6s24.xyz | 21 ++++ mp2_xyz/w6s3.xyz | 21 ++++ mp2_xyz/w6s4.xyz | 21 ++++ mp2_xyz/w6s5.xyz | 21 ++++ mp2_xyz/w6s6.xyz | 21 ++++ mp2_xyz/w6s8.xyz | 21 ++++ mp2_xyz/w6s9.xyz | 21 ++++ plot_rda.py | 146 ++++++++++++++++++++++++++ rda.py | 49 --------- rda_H-O.dat | 251 ++++++++++++++++++++++++++++++++++++++++++++ rda_np.py | 77 -------------- w3s3.com | 17 +++ 52 files changed, 1634 insertions(+), 163 deletions(-) create mode 100644 ada_H-O-H.dat create mode 100644 dada_Hg-O-H-H.dat create mode 100755 dihedral.py create mode 100644 histogram.py create mode 100644 mp2_xyz/rda_H-O.dat create mode 100644 mp2_xyz/w1s1.xyz create mode 100644 mp2_xyz/w2s1.xyz create mode 100644 mp2_xyz/w3s1.xyz create mode 100644 mp2_xyz/w3s2.xyz create mode 100644 mp2_xyz/w3s3.xyz create mode 100644 mp2_xyz/w4s1.xyz create mode 100644 mp2_xyz/w4s2.xyz create mode 100644 mp2_xyz/w4s3.xyz create mode 100644 mp2_xyz/w4s4.xyz create mode 100644 mp2_xyz/w5s1.xyz create mode 100644 mp2_xyz/w5s10.xyz create mode 100644 mp2_xyz/w5s2.xyz create mode 100644 mp2_xyz/w5s3.xyz create mode 100644 mp2_xyz/w5s4.xyz create mode 100644 mp2_xyz/w5s5.xyz create mode 100644 mp2_xyz/w5s6.xyz create mode 100644 mp2_xyz/w5s7.xyz create mode 100644 mp2_xyz/w5s8.xyz create mode 100644 mp2_xyz/w5s9.xyz create mode 100644 mp2_xyz/w6s1.xyz create mode 100644 mp2_xyz/w6s10.xyz create mode 100644 mp2_xyz/w6s11.xyz create mode 100644 mp2_xyz/w6s12.xyz create mode 100644 mp2_xyz/w6s13.xyz create mode 100644 mp2_xyz/w6s14.xyz create mode 100644 mp2_xyz/w6s15.xyz create mode 100644 mp2_xyz/w6s16.xyz create mode 100644 mp2_xyz/w6s18.xyz create mode 100644 mp2_xyz/w6s19.xyz create mode 100644 mp2_xyz/w6s2.xyz create mode 100644 mp2_xyz/w6s21.xyz create mode 100644 mp2_xyz/w6s22.xyz create mode 100644 mp2_xyz/w6s23.xyz create mode 100644 mp2_xyz/w6s24.xyz create mode 100644 mp2_xyz/w6s3.xyz create mode 100644 mp2_xyz/w6s4.xyz create mode 100644 mp2_xyz/w6s5.xyz create mode 100644 mp2_xyz/w6s6.xyz create mode 100644 mp2_xyz/w6s8.xyz create mode 100644 mp2_xyz/w6s9.xyz create mode 100755 plot_rda.py delete mode 100644 rda.py create mode 100644 rda_H-O.dat delete mode 100644 rda_np.py create mode 100644 w3s3.com diff --git a/ada_H-O-H.dat b/ada_H-O-H.dat new file mode 100644 index 0000000..0a64579 --- /dev/null +++ b/ada_H-O-H.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=7) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 0 +112.972973 2 +118.108108 2 +123.243243 2 +128.378378 0 +133.513514 1 +138.648649 0 +143.783784 0 +148.918919 0 +154.054054 0 +159.189189 0 +164.324324 0 +169.459459 0 +174.594595 0 +179.729730 0 +184.864865 0 +190.000000 0 diff --git a/atoms_index_list.py b/atoms_index_list.py index 505bf6c..afa1969 100644 --- a/atoms_index_list.py +++ b/atoms_index_list.py @@ -157,3 +157,43 @@ def atoms_index_list(distances, input_list, grid): index_to_return.append(tuple(atoms_index)) return index_to_return +# --------------------------------------------------------------------------------------- + + +def atoms_index_dict(distances_dict, input_list, grid): + """ + + Args: + + Return: + + """ + # - loop over each XYZ file to get atoms index + index_dict = {} + for xyz in distances_dict: + distances = distances_dict[xyz] + + # - getting atoms list to compute distance, angle or dihedral + atoms_index = atoms_index_list(distances, input_list, grid) + + # - dictionary with atoms index according to input list + index_dict[xyz] = atoms_index + + # # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + # # - index starts at zero. + # tmp = [] + # for t in atoms_index: + # tmp2 = [] + # for s in t: + # tmp2.append(s+1) + # tmp.append(tuple(tmp2)) + + # print(f'file: {xyz}') + # print(f'requiring: {input_list}\n') + # # print(atoms_index) + # print(tmp) + # print('\n\n') + # # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + + return index_dict +# --------------------------------------------------------------------------------------- diff --git a/dada_Hg-O-H-H.dat b/dada_Hg-O-H-H.dat new file mode 100644 index 0000000..754867b --- /dev/null +++ b/dada_Hg-O-H-H.dat @@ -0,0 +1,73 @@ +# angle [Degrees] occurrence (total=1) +0.000000 0 +5.070423 0 +10.140845 0 +15.211268 0 +20.281690 0 +25.352113 0 +30.422535 0 +35.492958 0 +40.563380 0 +45.633803 0 +50.704225 0 +55.774648 0 +60.845070 0 +65.915493 0 +70.985915 0 +76.056338 0 +81.126761 0 +86.197183 0 +91.267606 0 +96.338028 0 +101.408451 0 +106.478873 0 +111.549296 0 +116.619718 0 +121.690141 0 +126.760563 0 +131.830986 0 +136.901408 0 +141.971831 0 +147.042254 0 +152.112676 0 +157.183099 0 +162.253521 0 +167.323944 0 +172.394366 0 +177.464789 0 +182.535211 1 +187.605634 0 +192.676056 0 +197.746479 0 +202.816901 0 +207.887324 0 +212.957746 0 +218.028169 0 +223.098592 0 +228.169014 0 +233.239437 0 +238.309859 0 +243.380282 0 +248.450704 0 +253.521127 0 +258.591549 0 +263.661972 0 +268.732394 0 +273.802817 0 +278.873239 0 +283.943662 0 +289.014085 0 +294.084507 0 +299.154930 0 +304.225352 0 +309.295775 0 +314.366197 0 +319.436620 0 +324.507042 0 +329.577465 0 +334.647887 0 +339.718310 0 +344.788732 0 +349.859155 0 +354.929577 0 +360.000000 0 diff --git a/dihedral.py b/dihedral.py new file mode 100755 index 0000000..6e57166 --- /dev/null +++ b/dihedral.py @@ -0,0 +1,46 @@ +#!/usr/bin/python3.8 + +def dihedral(p1, p2, p3, p4): + """ ------------------------------------------ + August 2020 + cesar.ibarguen@udea.edu.co + + computing DIHEDRAL angle + p3 + / + p1----p2 + \ + p4 + - order matters! + # ------------------------------------------ + """ + # # LIBRERIES + import numpy as np + # import math + + #--------------- Body ------------ + + # Calculate coordinates for vectors q1, q2 and q3 + q1 = np.subtract(p2, p1) # b - a + q2 = np.subtract(p3, p2) # c - b + q3 = np.subtract(p4, p3) # d - c + + # Calculate cross vectors + q1_x_q2 = np.cross(q1, q2) + q2_x_q3 = np.cross(q2, q3) + + # - protecting for and zero division + if np.linalg.norm(q1_x_q2) < 0.1 or \ + np.linalg.norm(q2_x_q3) < 0.1: + return 0 + + # Calculate normal vectors + n1 = q1_x_q2 / np.linalg.norm(q1_x_q2) + n2 = q2_x_q3 / np.linalg.norm(q2_x_q3) + + cos_theta = np.dot(n1, n2) + + theta = np.arccos(cos_theta) + theta_deg = abs(np.degrees(theta)) + + return theta_deg \ No newline at end of file diff --git a/histogram.py b/histogram.py new file mode 100644 index 0000000..72d2081 --- /dev/null +++ b/histogram.py @@ -0,0 +1,158 @@ +#!/usr/bin/env python3 +# ------------------------------------------------------------------------------------ +# July 2020 +# +# python3.x script by: +# +# name: Edison Florez (github.com/e-florez/) +# email: edisonffh@gmail.com + +# ------------------------------------------------------------------------------------ +# Main body +# ------------------------------------------------------------------------------------ + +import numpy + + +def rda(index_dict, distances_dict, grid, nbins): + import pandas as pd + import numpy as np + """ + Args: + Return: + """ + + rmin, rmax, dr = grid + + occurrences = np.zeros(nbins, dtype=int) + + for xyz in index_dict: + indexes = index_dict[xyz] + distances_df = distances_dict[xyz] + + # - distances matrix (no atoms or labels) + distances_df = distances_df.loc[:, distances_df.columns != 'atoms'] + + for pair in indexes: + distance = distances_df.iloc[pair[0], pair[1]] + + distance_hit = int(round((distance - rmin) / dr)) + if distance_hit > 0 and distance_hit < nbins: + occurrences[distance_hit] += 1 + + return occurrences +# --------------------------------------------------------------------------------------- + + +def angle(atom_A, atom_B, atom_C): + import numpy as np + """ + Computing plane angle between three atoms A-B-C + + Args: + + Return: + + """ + # - Distance between each side atoms and the central one + d_AB = np.subtract(atom_A, atom_B) + d_BC = np.subtract(atom_C, atom_B) + + # - norm + n_AB = np.linalg.norm(d_AB) + n_BC = np.linalg.norm(d_BC) + + # - cosine throuth dot product + Cos = np.dot(d_AB, d_BC) / n_AB / n_BC + + # - angle in rad + angle = np.arccos(Cos) + + return np.degrees(angle) +# --------------------------------------------------------------------------------------- + + +def ada(index_dict, coordinates_XYZ, delta_angle, nbins): + import pandas as pd + import numpy as np + """ + + Args: + + Return: + + """ + + occurrences = np.zeros(nbins, dtype=int) + + for xyz in index_dict: + indexes = index_dict[xyz] + df = coordinates_XYZ[xyz] + + # - distances matrix (no atoms or labels) + coordinates = df.loc[:, df.columns != 'element'] + + for pair in indexes: + coordinates_A = coordinates.iloc[pair[0]] + atom_A = coordinates_A.to_numpy() + + coordinates_B = coordinates.iloc[pair[1]] + atom_B = coordinates_B.to_numpy() + + coordinates_C = coordinates.iloc[pair[2]] + atom_C = coordinates_C.to_numpy() + + # - computing angle A-B-C (using dot product) + angle_deg = angle(atom_A, atom_B, atom_C) + + angle_hit = int(round((angle_deg) / delta_angle)) + if angle_hit > 0 and angle_hit < nbins: + occurrences[angle_hit] += 1 + + return occurrences +# --------------------------------------------------------------------------------------- + + +def dada(index_dict, coordinates_XYZ, delta_angle, nbins): + import pandas as pd + import numpy as np + import dihedral + """ + + Args: + + Return: + + """ + + occurrences = np.zeros(nbins, dtype=int) + + for xyz in index_dict: + indexes = index_dict[xyz] + df = coordinates_XYZ[xyz] + + # - distances matrix (no atoms or labels) + coordinates = df.loc[:, df.columns != 'element'] + + for pair in indexes: + coordinates_A = coordinates.iloc[pair[0]] + atom_A = coordinates_A.to_numpy() + + coordinates_B = coordinates.iloc[pair[1]] + atom_B = coordinates_B.to_numpy() + + coordinates_C = coordinates.iloc[pair[2]] + atom_C = coordinates_C.to_numpy() + + coordinates_D = coordinates.iloc[pair[3]] + atom_D = coordinates_D.to_numpy() + + # - computing dihedral angle A-B-C-D + angle_deg = dihedral.dihedral(atom_A, atom_B, atom_C, atom_D) + + angle_hit = int(round((angle_deg) / delta_angle)) + if angle_hit > 0 and angle_hit < nbins: + occurrences[angle_hit] += 1 + + return occurrences +# --------------------------------------------------------------------------------------- diff --git a/main.py b/main.py index 58f8e94..58d3a07 100755 --- a/main.py +++ b/main.py @@ -19,10 +19,12 @@ # ------ Preamble # ------------------------------------------------------------------------------------ # Description: - -import matrix_r # module to calculate of matriz distance -import sys # module to recognise input argument form terminal (sys.argv) import functions # module with all the individuals function to do analysis +import sys # module to recognise input argument form terminal (sys.argv) +import matrix_r # module to calculate of matriz distance +import numpy as np + + message = """ ********************************************************** @@ -44,6 +46,7 @@ # ------------------------------------------------------------------------------------ # ------ modules # ------------------------------------------------------------------------------------ + # ------------------------------------------------------------------------------------ # ------ Main body # ------------------------------------------------------------------------------------ @@ -78,7 +81,11 @@ # - EDISON: Multihistogram analysis for bond ditribution # - grid to do a histogram analysis, rmin, rmax and bin width - grid = (0.5, 3.0, 0.01) + grid = (0.6, 3.5, 0.05) + + # - number of bins for the accurences + rmin, rmax, dr = grid + nbins = int((rmax - rmin) / dr) # - distance matrix import distance_matrix @@ -89,43 +96,73 @@ # input_list = ['H', 'O', 'H'] # input_list = ['Hg', 'O', 'H', 'H'] - # - loop over each XYZ file to get atoms index - index_dict = {} - for xyz in distances_dict: - distances = distances_dict[xyz] - - # - getting atoms list to compute distance, angle or dihedral - import atoms_index_list - atoms_index = atoms_index_list.atoms_index_list(distances, input_list, grid) - - # - dictionary with atoms index according to input list - index_dict[xyz] = atoms_index - - # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ - # - index starts at zero. - tmp = [] - for t in atoms_index: - tmp2 = [] - for s in t: - tmp2.append(s+1) - tmp.append(tuple(tmp2)) - - print(f'file: {xyz}') - print(f'requiring: {input_list}\n') - # print(atoms_index) - print(tmp) - print('\n\n') - # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + # - getting atoms list to compute distance, angle or dihedral + import atoms_index_list + index_dict = atoms_index_list.atoms_index_dict( + distances_dict, input_list, grid) # - histogram analysis + import histogram if len(input_list) == 2: - # - bond distance analysis; i.e., input_list = [A, B] - import rda - rda.rda(index_dict, distances_dict, grid) + + # - radial (bond) distribution analysis (RDA); i.e., input_list = [A, B] + histogram = histogram.rda(index_dict, distances_dict, grid, nbins) + + # - saving histogram + bond_distance = np.linspace(rmin, rmax, nbins) + pair = f'-'.join(input_list) + + # if sum(histogram) > 0: + histogram_name = 'rda_' + pair + '.dat' + np.savetxt(histogram_name, np.transpose([bond_distance, histogram]), + delimiter=' ', + header='distance [Angstrom] occurrence (total=%i)' + % sum(histogram), + fmt='%.6f %28i') elif len(input_list) == 3: - # - anglular analysis; i.e., input_list = [A, B, C] - pass + # - anglular distribution analysis (ADA); i.e., input_list = [A, B, C] + + # - grid = 0.1 --> 1800 = (180 - 0)/0.1 + delta_angle = 5.0 + min_angle = 0 + max_angle = 190 + nbins = int((max_angle - min_angle) / delta_angle) + + histogram = histogram.ada( + index_dict, coordinates_XYZ, delta_angle, nbins) + + # - saving histogram + angle_distribution = np.linspace(min_angle, max_angle, nbins) + pair = f'-'.join(input_list) + + histogram_name = 'ada_' + pair + '.dat' + np.savetxt(histogram_name, np.transpose([angle_distribution, histogram]), + delimiter=' ', + header='angle [Degrees] occurrence (total=%i)' + % sum(histogram), + fmt='%.6f %28i') + elif len(input_list) == 4: # - dihedral analysis; i.e., input_list = [A, B, C, D] - pass + + # grid = 0.1 --> 3600 = (3600 - 0)/0.1 + delta_angle = 5.0 + min_angle = 0 + max_angle = 360 + + nbins = int((max_angle - min_angle) / delta_angle) + + histogram = histogram.dada( + index_dict, coordinates_XYZ, delta_angle, nbins) + + # - saving histogram + angle_distribution = np.linspace(min_angle, max_angle, nbins) + pair = f'-'.join(input_list) + + histogram_name = 'dada_' + pair + '.dat' + np.savetxt(histogram_name, np.transpose([angle_distribution, histogram]), + delimiter=' ', + header='angle [Degrees] occurrence (total=%i)' + % sum(histogram), + fmt='%.6f %28i') diff --git a/mp2_xyz/rda_H-O.dat b/mp2_xyz/rda_H-O.dat new file mode 100644 index 0000000..d27140a --- /dev/null +++ b/mp2_xyz/rda_H-O.dat @@ -0,0 +1,58 @@ +# distance [Angstrom] occurrence (total=862) +0.600000 0 +0.651786 0 +0.703571 0 +0.755357 0 +0.807143 0 +0.858929 0 +0.910714 0 +0.962500 317 +1.014286 28 +1.066071 43 +1.117857 17 +1.169643 2 +1.221429 3 +1.273214 1 +1.325000 7 +1.376786 16 +1.428571 11 +1.480357 15 +1.532143 11 +1.583929 4 +1.635714 6 +1.687500 4 +1.739286 1 +1.791071 1 +1.842857 2 +1.894643 4 +1.946429 2 +1.998214 1 +2.050000 0 +2.101786 0 +2.153571 3 +2.205357 2 +2.257143 1 +2.308929 2 +2.360714 2 +2.412500 0 +2.464286 0 +2.516071 0 +2.567857 3 +2.619643 1 +2.671429 1 +2.723214 0 +2.775000 0 +2.826786 0 +2.878571 7 +2.930357 6 +2.982143 3 +3.033929 37 +3.085714 40 +3.137500 58 +3.189286 70 +3.241071 33 +3.292857 17 +3.344643 16 +3.396429 32 +3.448214 15 +3.500000 17 diff --git a/mp2_xyz/w1s1.xyz b/mp2_xyz/w1s1.xyz new file mode 100644 index 0000000..844de36 --- /dev/null +++ b/mp2_xyz/w1s1.xyz @@ -0,0 +1,6 @@ + 4 + file 'w1s1.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +Hg -0.2251299774 0.0000000026 0.0107392362 +O 1.8213760892 0.0000000800 -0.0901652030 +H 2.3259447762 -0.7989195366 0.1773102636 +H 2.3259447157 0.7989197348 0.1773102636 diff --git a/mp2_xyz/w2s1.xyz b/mp2_xyz/w2s1.xyz new file mode 100644 index 0000000..0da03f0 --- /dev/null +++ b/mp2_xyz/w2s1.xyz @@ -0,0 +1,9 @@ + 7 + file 'w2s1.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +Hg 0.0000026668 -0.0168497190 -0.0009253493 +O 2.0015531788 -0.0663805205 0.0564370903 +H 2.5270886742 0.6198946447 0.5102376629 +H 2.5320189630 -0.4574182146 -0.6640476515 +O -2.0014461936 -0.0606116324 -0.0622201782 +H -2.5277674475 0.6630733379 -0.4524786753 +H -2.5321508417 -0.5171408960 0.6184161011 diff --git a/mp2_xyz/w3s1.xyz b/mp2_xyz/w3s1.xyz new file mode 100644 index 0000000..a109605 --- /dev/null +++ b/mp2_xyz/w3s1.xyz @@ -0,0 +1,12 @@ + 10 + file 'w3s1.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +Hg -0.7408153572 -0.1665417846 0.0005265718 +O 1.3059831023 2.6439937137 -0.0000355661 +H 1.5670431221 3.1585725126 0.7743967382 +H 1.5669403673 3.1586971739 -0.7744191007 +O 1.1843550066 0.1841042029 -0.0000689965 +H 2.3253303693 -0.8261480309 -0.0001765674 +H 1.2775190974 1.2507307088 -0.0001440881 +O 3.0581723715 -1.5476725211 -0.0000146775 +H 3.6140009812 -1.5481658971 -0.7999421727 +H 3.6139709396 -1.5478420782 0.7999358591 diff --git a/mp2_xyz/w3s2.xyz b/mp2_xyz/w3s2.xyz new file mode 100644 index 0000000..3bf66c7 --- /dev/null +++ b/mp2_xyz/w3s2.xyz @@ -0,0 +1,12 @@ + 10 + file 'w3s2.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +Hg 0.0906070664 -0.1593004296 0.0028947029 +O -1.8064320621 -0.9598233520 0.0783236686 +H -2.0107607837 -1.9048801539 -0.0244121388 +H -2.5682244851 -0.4358993707 -0.2206685738 +O 2.1211150192 0.1165310457 -0.0813481207 +H 2.7488020617 -0.6267086364 -0.0723630725 +H 2.5549982071 0.8918623584 0.3136584710 +O -0.9710607193 1.9141381730 -0.0141111776 +H -0.9906190437 2.5370183945 -0.7552992187 +H -1.2309482606 2.4280999710 0.7644014597 diff --git a/mp2_xyz/w3s3.xyz b/mp2_xyz/w3s3.xyz new file mode 100644 index 0000000..e096c6a --- /dev/null +++ b/mp2_xyz/w3s3.xyz @@ -0,0 +1,12 @@ + 10 + file 'w3s3.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +Hg 0.3825568519 -0.0440846969 -0.0003116735 +O 2.2864606155 0.6394884897 -0.0001927212 +H 2.8506812864 0.5827392720 -0.7901824108 +H 2.8501877184 0.5834763478 0.7902000392 +O -1.4803385792 -0.5921676287 -0.0001886206 +H -2.7896808874 0.0863637932 0.0001643821 +H -1.5394368776 -1.5612749889 -0.0004879542 +O -3.6857662328 0.6150799030 0.0001183695 +H -4.2265120964 0.4814649772 -0.7979119993 +H -4.2269647989 0.4809505317 0.7977545889 diff --git a/mp2_xyz/w4s1.xyz b/mp2_xyz/w4s1.xyz new file mode 100644 index 0000000..281991e --- /dev/null +++ b/mp2_xyz/w4s1.xyz @@ -0,0 +1,15 @@ + 13 + file 'w4s1.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq geom=check'--- +H 1.4651912220 -0.1686880478 -2.4701333318 +O 1.5517215415 -0.1605370221 -1.5058544324 +H 2.3828823390 -0.6093816320 -1.2943790194 +H -2.6998881727 -0.9517935121 0.5095647241 +O -2.2295229791 -0.3657306141 -0.1020915861 +H -2.7554882187 -0.3170634400 -0.9145151090 +H 1.2697899505 -1.8509410768 1.8284478325 +O 1.2517336128 -0.9337106569 1.5206163015 +H 1.6068501501 -0.3969215118 2.2432613327 +H -0.3932700779 2.6685937597 0.9810525873 +O 0.2441515061 2.0884093267 0.5424153604 +H 0.9000058774 2.6695232066 0.1335246960 +Hg -0.1040092815 -0.0758847002 -0.0582188607 diff --git a/mp2_xyz/w4s2.xyz b/mp2_xyz/w4s2.xyz new file mode 100644 index 0000000..6c0704a --- /dev/null +++ b/mp2_xyz/w4s2.xyz @@ -0,0 +1,15 @@ + 13 + file 'w4s2.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +H 3.7391056708 0.0867207449 -0.7946543248 +O 3.2121669812 -0.1123290447 -0.0025667493 +H 3.7402668522 0.0933194570 0.7870577086 +H -1.2730233531 0.9311475198 0.0001367328 +O -0.7362137996 -0.0099558326 -0.0002982238 +H -1.2862552794 -0.9448674412 0.0014369470 +H -2.3363543817 2.4595507852 0.7764908820 +O -1.8588538245 2.1405909550 0.0003020739 +H -2.3375000533 2.4589747852 -0.7754191898 +H -2.3605822696 -2.4625919861 0.7801599879 +O -1.8823177268 -2.1467238831 0.0031720374 +H -2.3623434353 -2.4637966961 -0.7722387208 +Hg 1.1934586190 -0.0299993632 -0.0014391612 diff --git a/mp2_xyz/w4s3.xyz b/mp2_xyz/w4s3.xyz new file mode 100644 index 0000000..f7379fb --- /dev/null +++ b/mp2_xyz/w4s3.xyz @@ -0,0 +1,15 @@ + 13 + file 'w4s3.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +H 4.5532482937 1.2804713574 -0.4229196525 +O 4.1192597332 0.6848153133 0.2039291151 +H 4.8013263647 0.2122513909 0.7006218343 +H -0.2966084789 -0.8303010143 1.4970873527 +O -0.3122478771 -0.4751992449 0.5935684186 +H 1.3767925516 -0.4627720041 -0.1787770551 +H -4.4746189057 1.2546447765 -0.0352616159 +O -4.0227562632 0.4815678015 -0.4102057148 +H -4.6900072881 -0.1936991356 -0.6133426538 +H 3.2006972541 0.0592030932 -0.2140066294 +O 2.2262130560 -0.4875384289 -0.6641741525 +H 2.3593645597 -1.3686375917 -1.0351402655 +Hg -2.1395920001 -0.0319473132 0.1723810186 diff --git a/mp2_xyz/w4s4.xyz b/mp2_xyz/w4s4.xyz new file mode 100644 index 0000000..b274652 --- /dev/null +++ b/mp2_xyz/w4s4.xyz @@ -0,0 +1,15 @@ + 13 + file 'w4s4.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq geom=(checkpoint,newdefinition)'--- +H 3.4586835151 -2.8972513963 -0.1611796088 +O 3.1733031246 -2.1607027132 0.4010704627 +H 3.9533705871 -1.7549540832 0.8096064990 +H -3.2477136264 -0.1615041955 0.0020696606 +O -2.1123530014 0.1719741159 0.4983298820 +H -2.1715319814 0.8029203981 1.2297182759 +H -4.7449366433 0.2019722540 -0.8769909690 +O -4.2130418545 -0.4971484516 -0.4666385062 +H -4.7851112997 -1.0374277346 0.0998635294 +H 1.8860958934 -0.1199357145 -1.3060171998 +O 1.5621635172 -0.6605524638 -0.5716293733 +H 2.4449229382 -1.4461467738 -0.0715113167 +Hg -0.2689463840 -0.2169555926 -0.0368056362 diff --git a/mp2_xyz/w5s1.xyz b/mp2_xyz/w5s1.xyz new file mode 100644 index 0000000..2fa4cc9 --- /dev/null +++ b/mp2_xyz/w5s1.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s1.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +H -3.0911102727 1.7744491343 -0.5517650151 +O -2.9612380747 0.8170456236 -0.5387994859 +H -3.8770986351 0.2579441585 -0.3107458877 +H 3.0614460545 -1.7565751043 -0.5014396369 +O 2.8546006501 -0.8146145836 -0.4308499584 +H 3.7508433584 -0.2115287438 -0.2803076601 +H -5.3988789001 -0.8875687620 -0.8502445367 +O -4.9419652925 -0.4958532506 -0.0958440094 +H -5.6132936454 -0.2520689863 0.5525231103 +H -0.8049116600 0.2168576334 1.6997132497 +O -0.7446516863 0.2112241236 0.7329543579 +H -2.1399298431 0.5778959398 -0.0210404666 +H 5.2585258045 0.9136062927 -0.9191755998 +O 4.7864179578 0.6102158266 -0.1335198722 +H 5.4468739930 0.4586521907 0.5538187763 +Hg 1.0445111916 -0.3139904926 0.2129316348 diff --git a/mp2_xyz/w5s10.xyz b/mp2_xyz/w5s10.xyz new file mode 100644 index 0000000..49d08ae --- /dev/null +++ b/mp2_xyz/w5s10.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s10.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg -0.4632242035 -0.3626567789 -0.4977703549 +O 3.1058594121 0.9503217856 -0.4178494438 +H 3.5783393952 1.3687895827 0.3151826899 +H 3.6927667418 1.0518827987 -1.1796930687 +O -1.4549331878 -0.7486481232 1.6377521924 +H -2.0503037480 -0.1353838406 2.0894335632 +H -0.9995369128 -1.2233341402 2.3457384030 +O 0.6079515881 1.4066907542 -0.5576130911 +H 1.6239639876 1.3271018377 -0.5683755216 +H 0.3217027644 2.1458371805 -1.1128044941 +O 1.5238368965 -1.5147680358 -0.0328133121 +H 1.7144176480 -2.4603440661 -0.0713619847 +H 2.3754066196 -1.0553196660 -0.0716988185 +O -1.7981839585 -1.9327836850 -0.9617425554 +H -2.1749538510 -2.0939053775 -1.8401190583 +H -2.4757981917 -2.1354842260 -0.2987061451 diff --git a/mp2_xyz/w5s2.xyz b/mp2_xyz/w5s2.xyz new file mode 100644 index 0000000..dcdfae8 --- /dev/null +++ b/mp2_xyz/w5s2.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s2.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +H -5.5240509719 -0.8958084257 0.4753818291 +O -4.8546005219 -0.7147063808 -0.1950959423 +H -5.2745912929 -0.8203182045 -1.0575205968 +H 3.3422339358 1.5007599614 -0.1086713692 +O 2.8646118907 0.6886210999 -0.3265595054 +H 3.5443545095 -0.1399168424 -0.5264299724 +H -3.9512758156 0.2365745208 -0.0344547470 +O -3.1610638409 0.9955227273 0.0267383180 +H -3.4591044735 1.8262860839 0.4200205819 +H 4.6115097673 -1.3053663654 -1.7304431805 +O 4.2933227414 -1.1991027914 -0.8250994407 +H 5.0049226616 -1.4848235671 -0.2389143201 +H -2.2855634824 0.7122066916 0.4174130358 +O -0.8110240282 0.3058060040 0.9800265571 +H -0.8207171107 -0.0762286480 1.8701210143 +Hg 1.0235970319 0.4845911363 0.3885597385 diff --git a/mp2_xyz/w5s3.xyz b/mp2_xyz/w5s3.xyz new file mode 100644 index 0000000..52aa066 --- /dev/null +++ b/mp2_xyz/w5s3.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s3.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg 0.3585317057 -2.3836653796 1.2484225121 +O 1.7786302225 -3.4176079703 0.3789803133 +H 2.0435654717 -3.6170243957 -0.8294808553 +H 2.3845076373 -3.8522137700 0.9951221285 +O -1.0850481941 -1.3333436843 2.0354825947 +H -0.8618287075 -0.4036071844 2.4523104364 +H -1.8964486580 -1.8319862620 2.4610464084 +O -3.0114258050 -2.5990934315 2.9301166250 +H -3.1594446890 -2.8117901328 3.8585967945 +H -3.8842686272 -2.4857278364 2.5360896940 +O -0.4778598115 0.8988526018 2.9089157292 +H -0.8593294766 1.6898661893 2.5104978295 +H -0.3172457189 1.1131460266 3.8349321267 +O 2.2336412342 -3.7617803286 -1.9492440388 +H 2.1366544931 -4.6663791791 -2.2826357158 +H 3.0608569233 -3.3903212629 -2.2906935823 diff --git a/mp2_xyz/w5s4.xyz b/mp2_xyz/w5s4.xyz new file mode 100644 index 0000000..e4b8ff1 --- /dev/null +++ b/mp2_xyz/w5s4.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s4.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +Hg -0.2138906233 0.9855450683 1.7722390667 +O 1.6527167764 0.5730543939 1.2525347009 +H 2.2399962267 0.9824381124 0.4254795032 +H 1.9061270535 -0.3238370162 1.5184907096 +O -2.0464234080 1.5482478352 2.2415170257 +H -2.5893636197 2.5640865809 2.0490585924 +H -2.5522673311 0.9296532508 2.7850805272 +O 0.2906770747 -1.3178594567 2.8564184311 +H 0.5558391182 -1.4590834821 3.7743031985 +H -0.0568648840 -2.1740695934 2.5760338291 +O -3.1013709833 3.6448873194 1.7987760607 +H -3.8680789556 3.6511765005 1.2091454550 +H -3.2878325878 4.2389925728 2.5388360085 +O 2.9276835340 1.5743895572 -0.5381131594 +H 3.7461192132 2.0343379791 -0.3122612729 +H 3.0720953962 1.1367573778 -1.3861966763 diff --git a/mp2_xyz/w5s5.xyz b/mp2_xyz/w5s5.xyz new file mode 100644 index 0000000..ca702b0 --- /dev/null +++ b/mp2_xyz/w5s5.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s5.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg -0.9145576447 -2.6439732982 0.6864426514 +O 0.7126828963 -3.6997468258 2.2259813925 +H 1.1082190819 -4.5761441818 2.1507515284 +H 1.0864331072 -3.3247794054 3.0321392812 +O -2.3543123171 -2.6794615708 2.0628710776 +H -2.7032101313 -3.6014593345 2.5594143964 +H -3.0849806335 -2.0567377326 1.9381102104 +O -3.0415698734 -4.7065135457 3.1818642607 +H -3.8220795456 -5.2020299132 2.9019095364 +H -3.0413144891 -4.7029307568 4.1479442620 +O 0.4312929790 -2.5474709309 -0.7793804829 +H 0.0835058932 -2.4670036244 -1.6792732931 +H 1.4008689805 -2.0298789829 -0.6847377993 +O 2.5756858976 -1.4678898801 -0.5121174987 +H 3.3632293442 -1.9836756328 -0.7289855498 +H 2.7340314547 -0.5673153842 -0.8235219734 diff --git a/mp2_xyz/w5s6.xyz b/mp2_xyz/w5s6.xyz new file mode 100644 index 0000000..1339c07 --- /dev/null +++ b/mp2_xyz/w5s6.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s6.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +Hg 1.8181242509 -1.3743992862 -0.7094680060 +O -2.1843738446 -0.4708730917 -1.1284763720 +H -2.5758831377 -0.7400979990 -1.9696307803 +H -2.9211891102 -0.3264347833 -0.3456362001 +O -3.7717068951 -0.0653038739 0.6611175253 +H -4.5477129578 -0.6117357449 0.8316902700 +H -4.0225126831 0.8487022570 0.8417121367 +O 0.1205013383 -4.3620835397 -0.0220636607 +H -0.0583473761 -4.7305587783 0.8498227617 +H -0.0339239812 -5.0867927446 -0.6377005643 +O -0.0423671358 -1.8363798290 -0.6279747716 +H -0.0774491819 -2.8124080823 -0.3943729259 +H -1.3785829571 -1.0325167418 -0.9082951110 +O 3.7664361772 -0.7739384803 -0.8207947400 +H 4.3355667980 -1.0317792499 -1.5628841091 +H 4.3183106961 -0.6894590320 -0.0274944527 diff --git a/mp2_xyz/w5s7.xyz b/mp2_xyz/w5s7.xyz new file mode 100644 index 0000000..acdbfea --- /dev/null +++ b/mp2_xyz/w5s7.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s7.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq'--- +Hg 0.9042129517 -0.0087511077 0.3014187633 +O -0.5803516165 1.0547659587 -1.2298920646 +H -1.5349243687 1.0272420395 -1.0824491072 +H -0.4191773918 1.8798010838 -1.7070204555 +O 0.7625097084 -1.4708143190 -1.2703725405 +H 1.4590951910 -2.1050193651 -1.4963931253 +H 0.3801523365 -1.1473296984 -2.1001487822 +O 4.3327179901 1.3060419978 1.6559122229 +H 4.8715309782 0.8530402613 2.3160389823 +H 4.7628218688 2.1529604411 1.4834469699 +O 1.8966289398 1.2095119001 1.6040823047 +H 2.9641871517 1.2442195362 1.6791964443 +H 1.4895830768 1.3942401125 2.4609193102 +O -1.0755418721 -1.0387337850 1.0370876764 +H -1.5626786849 -0.8833226460 1.8567712558 +H -1.3053868224 -1.9379925266 0.7691197733 diff --git a/mp2_xyz/w5s8.xyz b/mp2_xyz/w5s8.xyz new file mode 100644 index 0000000..947ae66 --- /dev/null +++ b/mp2_xyz/w5s8.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s8.log' was gotten at: ---' #p mp2=full gen pseudo=Read opt freq geom=check'--- +H -0.7952909094 2.7394718451 -0.4840969798 +O -0.0150748124 2.2174873724 -0.2546738184 +H 0.7580861157 2.7501078731 -0.4835350189 +H 3.0052713959 0.0201936662 -0.0692802411 +O 2.2507817093 0.0168683203 -0.6722764349 +H 2.6226808775 0.0219110624 -1.5636765134 +H -0.0053290490 0.7657332876 2.8143585354 +O 0.0000647331 -0.0060743741 2.2343138019 +H 0.0054842514 -0.7805902764 2.8107385660 +H -3.0052763994 -0.0200022059 -0.0692381607 +O -2.2508176290 -0.0133115769 -0.6722450938 +H -2.6227598571 -0.0138116265 -1.5636413335 +H -0.7581317545 -2.7483498700 -0.4992851123 +O 0.0150575151 -2.2169471095 -0.2677150441 +H 0.7952738064 -2.7377176356 -0.4998700044 +Hg 0.0000016694 -0.0003806021 -0.0571474660 diff --git a/mp2_xyz/w5s9.xyz b/mp2_xyz/w5s9.xyz new file mode 100644 index 0000000..371fd2e --- /dev/null +++ b/mp2_xyz/w5s9.xyz @@ -0,0 +1,18 @@ + 16 + file 'w5s9.log' was gotten at: ---' #p mp2=full gen pseudo=Read geom=check freq'--- +Hg 0.4540010009 -0.2304908876 0.0519605200 +O -2.9265482426 -2.0404620059 -0.1191733967 +H -3.4406018777 -2.3999470323 0.6139746343 +H -3.4256013528 -2.2248567604 -0.9234997478 +O -1.5081796830 -0.0822278890 0.2543833847 +H -1.8847572112 0.8424815127 0.0939462319 +H -2.1591023721 -0.8955072565 0.0573341543 +O 2.4684088697 -0.6310880679 -0.0659965524 +H 2.8538231530 -1.3901794671 0.4013654512 +H 2.9407760249 -0.5314843336 -0.9083347762 +O 0.7624176773 2.1354944993 -0.0493942993 +H -0.0198760518 2.7033441167 -0.0889881833 +H 1.5157282021 2.7152302096 0.1171269212 +O -2.1872427558 2.3749175600 -0.0639043525 +H -2.6330967019 2.8009414087 0.6806072727 +H -2.6575316792 2.6922453933 -0.8461942621 diff --git a/mp2_xyz/w6s1.xyz b/mp2_xyz/w6s1.xyz new file mode 100644 index 0000000..0f93556 --- /dev/null +++ b/mp2_xyz/w6s1.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s1-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg -0.0000946814 -0.1060793553 0.0038919705 +O 5.8543184421 -0.3932331444 0.3659647562 +H 6.5058200794 -0.7002108949 -0.2738776177 +H 6.3170421562 -0.2832931461 1.2042029079 +O -5.8547330633 -0.3993503671 -0.3502000646 +H -6.5064191559 -0.6885607389 0.2976812574 +H -6.3173962244 -0.3118258748 -1.1911068262 +O -3.9312378685 1.0562435347 0.1134449950 +H -4.1356077611 1.8073937490 0.6851325557 +H -4.7747927280 0.4409716310 -0.0436154740 +O 3.9318346923 1.0505798236 -0.1368042691 +H 4.7750213723 0.4392015770 0.0367990767 +H 4.1366769968 1.7859735460 -0.7284583454 +O 1.7825774235 -0.0756146357 -0.7888808120 +H 3.0709675768 0.5665317895 -0.4236539325 +H 1.8294541383 -0.6851002253 -1.5374588507 +O -1.7827326162 -0.0533012810 0.7955834085 +H -3.0706420748 0.5795213445 0.4131923924 +H -1.8300327041 -0.6426183318 1.5601138720 diff --git a/mp2_xyz/w6s10.xyz b/mp2_xyz/w6s10.xyz new file mode 100644 index 0000000..fdca120 --- /dev/null +++ b/mp2_xyz/w6s10.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s10-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +Hg -0.1044900000 0.2704300000 -0.1252100000 +O 2.9429800000 2.4546700000 0.3059400000 +H 3.2669800000 2.8918000000 1.1017200000 +H 3.5272900000 2.7343600000 -0.4073700000 +O 3.0298500000 -1.8571700000 0.1157600000 +H 3.6111000000 -2.0316700000 -0.6330400000 +H 3.4274700000 -2.3088600000 0.8689600000 +O -1.9742600000 0.3908000000 -0.8185100000 +H -2.8280600000 0.3999900000 -0.1646800000 +H -2.1294300000 0.9562900000 -1.5879500000 +O -0.8773800000 -1.7218600000 1.1824700000 +H -0.9186300000 -1.8046500000 2.1421100000 +H -1.0135700000 -2.6164500000 0.8498300000 +O -3.8888600000 0.3463400000 0.6894700000 +H -4.5490100000 -0.3459300000 0.5608500000 +H -4.3716900000 1.1450100000 0.9353800000 +O 1.7652700000 0.2620100000 0.4995300000 +H 2.3031200000 1.1351800000 0.3885300000 +H 2.3245800000 -0.5866900000 0.3176100000 diff --git a/mp2_xyz/w6s11.xyz b/mp2_xyz/w6s11.xyz new file mode 100644 index 0000000..32691fd --- /dev/null +++ b/mp2_xyz/w6s11.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s11-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=checkpoint'--- +Hg 0.2833450139 -0.0184282020 -0.9504447408 +O 1.0419653111 -0.3815503391 1.3504014762 +H 0.5020885861 -0.9012496494 1.9611196600 +H 1.8798036654 -0.2213329474 1.7994560374 +O -1.3431729653 -1.9849249163 1.8745529895 +H -1.2606015963 -2.9286176294 2.0641871389 +H -2.0359130463 -1.6722578098 2.4703192052 +O -3.1518966108 -1.2671747938 -2.1357509704 +H -3.3547760815 -2.0444324398 -2.6688075391 +H -3.9906303621 -0.8180361487 -1.9830675434 +O 1.7627866771 1.2094535161 -1.5010963186 +H 2.1251977857 1.2697143070 -2.5158559453 +H 1.8004708062 2.0729702160 -1.0669949395 +O -1.1961409233 -1.2938385476 -0.6113337461 +H -2.0518932163 -1.2819198522 -1.1975542220 +H -1.3500809485 -1.5674528166 0.3456212283 +O 2.5990593259 1.2214499665 -3.7822579752 +H 3.5281090007 1.0034499856 -3.9280326982 +H 2.3618925784 1.8888931010 -4.4374860970 diff --git a/mp2_xyz/w6s12.xyz b/mp2_xyz/w6s12.xyz new file mode 100644 index 0000000..1b0bd5e --- /dev/null +++ b/mp2_xyz/w6s12.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s12-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=checkpoint'--- +H -3.6352684305 2.6275930282 -0.8506862178 +O -3.1363487302 2.4319384857 -0.0498138180 +H -3.6434898636 2.7998438500 0.6829692448 +H 2.4837274921 2.1674418978 -0.0454315139 +O 2.2204958394 1.2525728809 -0.2142968885 +H 3.0339234470 0.5774686078 -0.0633655147 +H -2.0101514131 -0.4286931498 0.1521809318 +O -1.6460839872 0.4919125320 0.3234784355 +H -2.3137915931 1.2657877767 0.1322004773 +H -0.2600350952 -2.2162359356 -0.0797726404 +O 0.5393166466 -1.6709289834 -0.0766480628 +H 1.2849326546 -2.2784042305 -0.1347044218 +H 4.5629211602 -0.4119954782 0.8561707916 +O 4.0289366352 -0.3667299770 0.0529130926 +H 4.6421715957 -0.4682915031 -0.6865179455 +H -2.7803453977 -2.4071626212 0.7435448445 +O -2.3438640737 -1.9829522203 -0.0068412918 +H -2.8249205273 -2.2982199445 -0.7827469264 +Hg 0.3013156408 0.7543549843 0.0467694237 diff --git a/mp2_xyz/w6s13.xyz b/mp2_xyz/w6s13.xyz new file mode 100644 index 0000000..e68dd53 --- /dev/null +++ b/mp2_xyz/w6s13.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s13-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=checkpoint'--- +Hg -0.1314503131 -0.1582476257 0.0138332434 +O 3.0566672995 -2.0128615154 -1.3740744023 +H 3.5479380399 -2.7545642539 -1.0016402614 +H 3.5335811706 -1.7440188438 -2.1675583126 +O -0.3706372708 -0.4401291147 2.4549288234 +H 0.2615933312 -0.9056582906 3.0155385446 +H -1.1990238212 -0.4611671225 2.9488981931 +O -3.2326323562 -1.8663763512 -1.5702821078 +H -3.4423543221 -1.8357286015 -2.5111315091 +H -3.9531587693 -2.3470862652 -1.1453364908 +O 0.6102399986 2.0705712626 0.8484260582 +H 0.7198991110 2.9278530655 0.4185322882 +H 0.4901206034 2.2717813290 1.7846552754 +O 1.8654868905 -0.4873825319 0.1562399454 +H 2.4027714875 -1.0929357383 -0.5108881646 +H 2.3534993325 0.3255225745 0.3527484257 +O -2.1242789062 -0.0602444770 -0.3333134636 +H -2.6213794376 -0.8023132720 -0.9019451081 +H -2.4891197184 0.8113353623 -0.5392015869 diff --git a/mp2_xyz/w6s14.xyz b/mp2_xyz/w6s14.xyz new file mode 100644 index 0000000..bbf865a --- /dev/null +++ b/mp2_xyz/w6s14.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s14-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=checkpoint'--- +Hg 0.4338592270 -0.1863853164 -0.2093464008 +O -2.9100031754 -1.1046098124 1.5495627823 +H -3.6500284868 -1.6599106809 1.2698005732 +H -3.0914794149 -0.9015297614 2.4766347434 +O 1.8424479937 1.2116204696 -0.7437950589 +H 1.6169673782 2.2321289046 -0.7484075968 +H 2.7444653600 1.0857722868 -0.4189878629 +O -0.5744319588 -1.7773916205 0.6896195293 +H -1.4696209461 -1.5874431513 1.1146694050 +H -0.0936124794 -2.4222194127 1.2263741789 +O 0.3455107583 -1.1277344535 -2.4027589620 +H -0.2029763765 -1.8640352167 -2.6975117084 +H 0.9607646175 -0.9599672169 -3.1262357038 +O -1.7133373924 0.8082897613 -0.2685614385 +H -2.4444569582 0.4883355981 0.2792913961 +H -2.0662887873 1.5066100746 -0.8311795452 +O 1.2208095990 3.6052566074 -0.8510493478 +H 1.3487092619 4.2288843903 -0.1264647458 +H 1.4276430482 4.0910210788 -1.6587359813 diff --git a/mp2_xyz/w6s15.xyz b/mp2_xyz/w6s15.xyz new file mode 100644 index 0000000..6935ea6 --- /dev/null +++ b/mp2_xyz/w6s15.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s15-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +H -1.0965300000 2.5957000000 -1.0693900000 +O -1.0885000000 1.6470600000 -1.2446100000 +H -1.6193700000 1.5147300000 -2.0391800000 +H 1.6196500000 2.1236600000 1.3937600000 +O 0.7918900000 1.6336100000 1.4667400000 +H 0.3588500000 1.9527600000 2.2675600000 +H 2.0218000000 0.8678300000 -2.0567000000 +O 1.9048400000 0.2575100000 -1.3187900000 +H 2.7370600000 -0.2224700000 -1.2310200000 +H -2.0190900000 -0.8701100000 2.0594600000 +O -1.9064300000 -0.2598100000 1.3208800000 +H -2.7394900000 0.2194300000 1.2371200000 +H 1.6172700000 -1.5182900000 2.0372300000 +O 1.0871500000 -1.6464400000 1.2414700000 +H 1.0915800000 -2.5946900000 1.0640300000 +H -0.3537800000 -1.9476100000 -2.2666200000 +O -0.7888900000 -1.6320000000 -1.4655200000 +H -1.6166500000 -2.1226700000 -1.3967800000 +Hg -0.0015200000 0.0022100000 0.0011500000 diff --git a/mp2_xyz/w6s16.xyz b/mp2_xyz/w6s16.xyz new file mode 100644 index 0000000..4261240 --- /dev/null +++ b/mp2_xyz/w6s16.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s16-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg 0.2641473657 -0.1178510008 -0.1979039169 +O 1.8201687843 1.7410166543 0.3591957518 +H 2.2186086150 1.7337061136 1.2390088689 +H 1.7726561580 2.6734795207 0.1118424833 +O -2.6110298165 2.3734593586 0.0465127926 +H -3.1390153225 2.6583770694 -0.7078079656 +H -2.9771392357 2.8358395009 0.8093346246 +O 1.3953021503 -0.9717005522 1.7938268348 +H 2.1017248248 -1.6293166611 1.7800035424 +H 0.9933006718 -1.0590123168 2.6669280408 +O 2.0974527438 -0.5401916907 -1.1202819686 +H 2.1801825458 -0.9541244158 -1.9926563553 +H 2.6961642192 0.2236575209 -1.0794521314 +O -1.6376589509 0.0830318915 0.3860426376 +H -2.0822814398 0.9918395250 0.2122965637 +H -2.2636495349 -0.7020109545 0.1651221563 +O -3.0547481363 -1.9309878498 -0.0825531579 +H -3.6204837005 -2.0718814695 -0.8497600321 +H -3.4836459415 -2.3914382438 0.6477322311 diff --git a/mp2_xyz/w6s18.xyz b/mp2_xyz/w6s18.xyz new file mode 100644 index 0000000..f53021d --- /dev/null +++ b/mp2_xyz/w6s18.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s18-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +H 3.9141500000 -1.6426800000 0.7589300000 +O 3.2511400000 -1.7027800000 0.0623400000 +H 3.6854800000 -2.1313500000 -0.6840600000 +H 2.1850300000 -0.7324300000 -0.1588200000 +O 1.3628700000 -0.1362300000 -0.3545000000 +H 1.5730900000 0.8410900000 -0.3504700000 +H -2.0349100000 -1.9251700000 2.2447900000 +O -2.0830300000 -1.3370200000 1.4762400000 +H -2.7792500000 -1.6542000000 0.8784700000 +H 2.1369200000 2.9738600000 0.1964300000 +O 1.5523900000 2.4767200000 -0.3903500000 +H 1.6825800000 2.8796900000 -1.2589100000 +H -0.4332100000 2.3597400000 0.2617400000 +O -1.1064100000 1.7027600000 0.4937000000 +H -1.7645300000 2.1596900000 1.0308600000 +H -2.6929100000 -0.1372500000 -1.5890400000 +O -2.2238200000 -0.9054500000 -1.2389700000 +H -2.2281000000 -1.5461400000 -1.9619600000 +Hg -0.4241200000 -0.5965500000 0.4517200000 diff --git a/mp2_xyz/w6s19.xyz b/mp2_xyz/w6s19.xyz new file mode 100644 index 0000000..210998d --- /dev/null +++ b/mp2_xyz/w6s19.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s19-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg 0.2197808924 0.0433229583 -0.0719314608 +O 1.7287756973 -0.6487546183 -1.6304350830 +H 1.6716397511 -0.5443831645 -2.5889530469 +H 2.3054303963 -1.4073614694 -1.4728588983 +O -1.4081544795 1.5231527946 0.0607290614 +H -1.3835667365 2.4076639063 -0.3239509706 +H -2.3370199224 1.1933009648 0.0342710780 +O -3.7055159429 0.1173969187 0.0852832440 +H -4.3644396584 0.1795214154 -0.6186821156 +H -4.2244883553 0.1134344900 0.9005168462 +O 1.2846607936 -1.2826224752 1.4701508232 +H 0.8510276745 -1.9907345870 1.9632272312 +H 1.9910053619 -0.9512436761 2.0391373282 +O -1.4697199503 -1.5084596146 -0.1148616082 +H -2.3884044192 -1.1751972364 -0.0863472458 +H -1.4820555426 -2.3562087644 -0.5749374405 +O 1.8365517476 1.6341012861 0.5093523091 +H 2.6058626980 1.8393982659 -0.0363178614 +H 1.7527799943 2.3628516058 1.1370708099 diff --git a/mp2_xyz/w6s2.xyz b/mp2_xyz/w6s2.xyz new file mode 100644 index 0000000..8d2a4dd --- /dev/null +++ b/mp2_xyz/w6s2.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s2-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +H 6.0328000000 0.6476300000 -0.0444600000 +O 5.2899500000 0.3867100000 -0.6020800000 +H 5.6581500000 -0.0306600000 -1.3892300000 +H 1.1111700000 1.4848500000 1.3001400000 +O 1.1125000000 1.0437900000 0.4380500000 +H 2.4646100000 1.4439700000 -0.2957800000 +H -2.6055600000 -3.8401000000 0.7408200000 +O -2.5294900000 -2.9952600000 1.1979800000 +H -3.0216400000 -3.0925900000 2.0202700000 +H -3.0833500000 -0.3484100000 -0.3364600000 +O -2.2369000000 -0.8878300000 -0.1196100000 +H -2.4170000000 -1.7330000000 0.4353100000 +H 3.2382000000 2.4213400000 -1.3534200000 +O 3.3423400000 1.8317200000 -0.5965100000 +H 4.2051800000 1.1815100000 -0.6520000000 +H -4.9037300000 0.8296100000 -0.1650900000 +O -4.2134400000 0.5095600000 -0.7557500000 +H -4.6344800000 0.3838600000 -1.6133600000 +Hg -0.5689900000 0.1026400000 0.2125400000 diff --git a/mp2_xyz/w6s21.xyz b/mp2_xyz/w6s21.xyz new file mode 100644 index 0000000..25fec90 --- /dev/null +++ b/mp2_xyz/w6s21.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s21-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=checkpoint'--- +Hg 0.0885354897 0.0757103351 0.0808436837 +O -1.1101784897 1.8127871025 -0.9355626429 +H -1.7304186496 1.7659605477 -1.6740000599 +H -1.4040013517 2.5549405603 -0.3922099644 +O -1.8063887713 -1.2253863397 0.5288279663 +H -2.6083050465 -0.9789742454 1.0067284938 +H -2.0791769767 -1.8875250836 -0.1188652066 +O 0.2026512069 1.6971333743 1.7670697814 +H -0.1457782359 1.6575741043 2.6666294408 +H 0.9798032313 2.2684928766 1.8109940758 +O 0.3422892302 -1.5981890507 -1.5382711786 +H 0.9039915553 -2.3575183210 -1.3376191504 +H 0.3520846937 -1.5107866738 -2.4997505407 +O 1.0502242850 -1.6178337443 1.3826467088 +H 0.4706161465 -2.2030188745 1.8866004140 +H 1.8916385121 -1.6099344074 1.8560778529 +O 1.8569720362 1.3845017767 -0.7230420305 +H 2.7756902640 1.1293995584 -0.8748806038 +H 1.6665412006 2.0775166142 -1.3678808398 diff --git a/mp2_xyz/w6s22.xyz b/mp2_xyz/w6s22.xyz new file mode 100644 index 0000000..7a03489 --- /dev/null +++ b/mp2_xyz/w6s22.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s22-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +Hg 0.7039300000 -0.5464200000 -0.1537300000 +O -0.5817500000 -1.9709600000 0.5232400000 +H -0.5665100000 -2.8352000000 0.0896900000 +H -1.5908500000 -1.6559200000 0.7451300000 +O 1.5709800000 0.8579600000 1.6148600000 +H 1.9707500000 0.5296100000 2.4310900000 +H 1.1408300000 1.6864200000 1.8624100000 +O -2.7721100000 -1.1200100000 1.1036500000 +H -3.2599200000 -0.5459500000 0.4839200000 +H -3.4009200000 -1.6235900000 1.6328700000 +O -0.7263500000 1.1906500000 -0.8269600000 +H -1.7050300000 1.1413500000 -0.8566300000 +H -0.4692800000 1.8832400000 -1.4467200000 +O -3.4917600000 0.8422400000 -0.7067200000 +H -3.9788800000 1.5767600000 -0.3106200000 +H -3.9795200000 0.6437600000 -1.5165400000 +O 2.3529500000 0.4286900000 -1.0711300000 +H 2.9548900000 0.8644300000 -0.4483900000 +H 2.8867000000 0.0386400000 -1.7794700000 diff --git a/mp2_xyz/w6s23.xyz b/mp2_xyz/w6s23.xyz new file mode 100644 index 0000000..9435ab4 --- /dev/null +++ b/mp2_xyz/w6s23.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s23-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg 0.5854007474 -0.1965271570 -0.2486446625 +O -0.7861907974 1.6811907761 0.0739880118 +H -0.4993328034 2.5860439080 -0.0958347179 +H -1.7650821952 1.6852806328 0.0179448463 +O -2.9284314504 -1.2317285704 0.5088862980 +H -3.3889355212 -0.4039729465 0.2763409994 +H -3.5805406878 -1.9162471545 0.6966126293 +O 1.4491954816 0.0571220525 1.9955837745 +H 1.8241312601 -0.6594353617 2.5245642474 +H 1.0337530926 0.6496565235 2.6350861581 +O -0.7471322559 -1.7255233129 -0.4186423368 +H -1.7519816808 -1.5406402038 -0.0708065357 +H -0.7441196184 -2.2380245486 -1.2386756439 +O 2.2769288640 1.0602558414 -0.5194589357 +H 2.8771953694 1.0910229510 0.2412604871 +H 2.8146963429 1.0780737900 -1.3252140751 +O -3.5596976202 1.4097729943 -0.0186776799 +H -4.0349664208 1.6775613935 -0.8158720265 +H -4.0367111064 1.8461103923 0.6994981620 diff --git a/mp2_xyz/w6s24.xyz b/mp2_xyz/w6s24.xyz new file mode 100644 index 0000000..31dd4cc --- /dev/null +++ b/mp2_xyz/w6s24.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s24-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +H -2.2906300000 1.6486400000 0.1093200000 +O -1.6086800000 2.3236000000 0.2750100000 +H -2.0340800000 3.1737500000 0.4316800000 +H 1.1581900000 2.4280500000 -0.9120100000 +O 0.7592600000 1.9796200000 -0.1510300000 +H -0.2775700000 2.2186600000 -0.0390000000 +H -2.0331400000 -3.1742400000 -0.4314200000 +O -1.6079300000 -2.3239800000 -0.2748300000 +H -2.2900600000 -1.6492400000 -0.1090200000 +H 1.1597600000 -2.4273400000 0.9106400000 +O 0.7602000000 -1.9790700000 0.1499000000 +H -0.2764900000 -2.2185500000 0.0384700000 +H -3.8687600000 -0.0292700000 0.7604800000 +O -3.2721900000 -0.0003000000 0.0002700000 +H -3.8690100000 0.0284300000 -0.7597600000 +H 4.0311300000 0.5186000000 0.5652100000 +O 3.4454100000 -0.0003400000 0.0001400000 +H 4.0311800000 -0.5190800000 -0.5650700000 +Hg 1.0296700000 0.0003600000 -0.0006000000 diff --git a/mp2_xyz/w6s3.xyz b/mp2_xyz/w6s3.xyz new file mode 100644 index 0000000..a5e430f --- /dev/null +++ b/mp2_xyz/w6s3.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s3-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +Hg -0.7491900000 -0.4976000000 -0.0894800000 +O 5.4923900000 1.6009700000 -0.4449100000 +H 5.7228300000 2.4352700000 -0.0179900000 +H 6.3429400000 1.0418600000 -0.6844200000 +O 3.6741900000 0.3622700000 0.7337000000 +H 3.7664900000 0.0234100000 1.6286100000 +H 4.7530700000 1.0975200000 0.0711800000 +O 7.4505300000 0.2451000000 -1.0971000000 +H 8.2289300000 0.0757800000 -0.5563300000 +H 7.7436900000 0.2433900000 -2.0145800000 +O -2.2727000000 -1.6925200000 -0.5899900000 +H -3.0349900000 -1.9490000000 0.0982200000 +H -2.6233800000 -1.6314500000 -1.4885400000 +O -3.9445300000 -2.3199500000 1.0865700000 +H -4.8035400000 -1.8935200000 1.1855500000 +H -4.0734500000 -3.2534400000 1.2919300000 +O 0.8016300000 0.5348300000 0.3935400000 +H 2.7228400000 0.4152700000 0.5463100000 +H 0.5058700000 1.4273600000 0.6282800000 diff --git a/mp2_xyz/w6s4.xyz b/mp2_xyz/w6s4.xyz new file mode 100644 index 0000000..00de8ba --- /dev/null +++ b/mp2_xyz/w6s4.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s4-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +H -3.3029500000 0.5424300000 0.6790200000 +O -2.6759600000 -0.1605900000 0.2728300000 +H -3.1219500000 -0.7599400000 -0.4307400000 +H 3.7183800000 0.8662300000 1.5922400000 +O 3.3859700000 0.2558600000 0.9201700000 +H 4.1869100000 -0.1619900000 0.3398900000 +H -0.2481300000 1.4364200000 -1.1733700000 +O -0.2468100000 0.7898600000 -0.4520300000 +H -1.8124500000 0.2116400000 -0.0225800000 +H -3.9627200000 -2.6030900000 -1.1434200000 +O -3.7072300000 -1.7115100000 -1.4021300000 +H -4.2669400000 -1.4764200000 -2.1489200000 +H -4.7701700000 2.1439300000 0.9378000000 +O -4.1579200000 1.5380100000 1.3670800000 +H -4.5118100000 1.3762000000 2.2478500000 +H 5.5242500000 -1.6027300000 -0.1180400000 +O 5.1284200000 -0.7786600000 -0.4269800000 +H 5.8267300000 -0.2809300000 -0.8688200000 +Hg 1.5614000000 0.5791400000 0.1893500000 diff --git a/mp2_xyz/w6s5.xyz b/mp2_xyz/w6s5.xyz new file mode 100644 index 0000000..c005d5b --- /dev/null +++ b/mp2_xyz/w6s5.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s5-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg 0.0000471007 0.1099667560 0.0007745327 +O -1.9431260146 0.1454111509 0.1782115712 +H -2.4316559251 -0.6278765524 0.6715572578 +H -2.5085039722 0.6611369940 -0.5257126821 +O -3.0097929909 -1.6938775536 1.4494494836 +H -3.4632496786 -2.4495941922 1.0593674700 +H -3.4643683000 -1.5053830206 2.2786034163 +O 1.9432495265 0.1451126562 -0.1764943749 +H 2.4311816466 -0.6257720922 -0.6741469595 +H 2.5089390266 0.6562170113 0.5305450467 +O 3.1899583729 1.4672630334 1.5050827550 +H 3.6570149083 1.1072685758 2.2673771867 +H 3.6755842234 2.2563067304 1.2382864191 +O 3.0085446737 -1.6878434699 -1.4580449659 +H 3.4631467799 -1.4950167390 -2.2861878152 +H 3.4615301595 -2.4460542920 -1.0722792527 +O -3.1889267757 1.4784330148 -1.4954294609 +H -3.6563730615 1.1232589077 -2.2597438191 +H -3.6738466995 2.2663340814 -1.2240138086 diff --git a/mp2_xyz/w6s6.xyz b/mp2_xyz/w6s6.xyz new file mode 100644 index 0000000..b95d653 --- /dev/null +++ b/mp2_xyz/w6s6.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s6-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=check'--- +Hg -0.5509814266 -0.1066552179 -0.1613526362 +O 1.1435548427 3.0238320421 0.1189234640 +H 1.5092717136 3.5347374446 -0.6106188727 +H 1.1137170456 3.6342458936 0.8629528344 +O -2.3789493108 -0.7416678451 -0.6398984077 +H -3.2325879831 -0.6333606088 -0.0052668342 +H -2.6297339434 -0.7585147597 -1.5730140348 +O 1.2348475775 0.4168938981 0.3297441586 +H 1.2884204809 1.4124028346 0.2710158092 +H 2.4307943635 -0.3667119450 0.7202468047 +O -4.2613529821 -0.5398000912 0.8942856880 +H -4.9375349169 0.1442899329 0.8230417642 +H -4.7070248329 -1.3427542378 1.1903317865 +O 3.2173612318 -0.9638832628 1.0092010272 +H 4.0856654891 -0.9326780937 0.4083691548 +H 3.4226721248 -0.8514526681 1.9460891304 +O 5.1907117758 -0.9703425180 -0.4524851698 +H 5.9428822389 -0.3730597936 -0.3771033692 +H 5.5377725118 -1.8163070041 -0.7576132973 diff --git a/mp2_xyz/w6s8.xyz b/mp2_xyz/w6s8.xyz new file mode 100644 index 0000000..8e16799 --- /dev/null +++ b/mp2_xyz/w6s8.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s8-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +Hg 0.3534100000 -0.4223100000 -0.1312500000 +O -3.6149800000 0.5554200000 0.6326400000 +H -4.4521300000 0.1552300000 0.1047800000 +H -3.8398800000 0.7931000000 1.5416500000 +O -5.4905800000 -0.3222000000 -0.6647000000 +H -6.1504300000 -0.9406700000 -0.3313200000 +H -5.9420200000 0.2632800000 -1.2836900000 +O -1.4353600000 -0.7583300000 0.5769100000 +H -2.7573200000 0.0069700000 0.6000400000 +H -1.5366700000 -1.7033100000 0.7577100000 +O 4.0688300000 0.3858100000 0.5456600000 +H 4.7008500000 -0.2766200000 0.8485000000 +H 4.5775500000 1.1886800000 0.3829600000 +O 0.7477200000 1.9482700000 0.7383800000 +H 0.7923700000 2.2310800000 1.6582200000 +H 0.7558500000 2.7658800000 0.2286100000 +O 2.1704300000 -0.1346400000 -0.9425600000 +H 2.9952700000 0.0625100000 -0.3217100000 +H 2.4366200000 -0.7317500000 -1.6554200000 diff --git a/mp2_xyz/w6s9.xyz b/mp2_xyz/w6s9.xyz new file mode 100644 index 0000000..28f754e --- /dev/null +++ b/mp2_xyz/w6s9.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s9-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq'--- +Hg 0.3318200000 0.0717000000 -0.2604900000 +O 4.1209800000 1.0564700000 -0.0671600000 +H 4.5904600000 1.7606200000 -0.5332200000 +H 4.8109200000 0.4967100000 0.3114800000 +O -5.5329600000 1.0067900000 -0.3460200000 +H -5.9799000000 1.3081600000 -1.1455700000 +H -6.1874000000 1.0125700000 0.3615800000 +O -3.7358300000 -0.6287700000 -0.5646700000 +H -3.9966300000 -1.5385400000 -0.3711800000 +H -4.5419000000 0.0629100000 -0.4338300000 +O 1.5177100000 1.7328500000 1.2201400000 +H 1.1477800000 2.4374800000 1.7633700000 +H 2.4747900000 1.8208900000 1.3027400000 +O 2.1021700000 0.0957100000 -1.2380700000 +H 2.9519800000 0.4415600000 -0.7781900000 +H 2.3204000000 -0.6291500000 -1.8389800000 +O -1.4790000000 -0.0395500000 0.4684000000 +H -1.4387300000 0.0213000000 1.4327500000 +H -2.8551900000 -0.3934100000 -0.1154800000 diff --git a/plot_rda.py b/plot_rda.py new file mode 100755 index 0000000..cf056fd --- /dev/null +++ b/plot_rda.py @@ -0,0 +1,146 @@ +#!/usr/bin/python3.8 + +# --------------------------------------------------------------------------------------------------------- +# ------ moules +# --------------------------------------------------------------------------------------------------------- +import matplotlib.pyplot as plt +import matplotlib.ticker as plticker # - ticks +import numpy as np +import sys # to get System-specific parameters +import os # contains some useful functions on pathnames +import glob # - Unix style pathname pattern expansion +from scipy.interpolate import make_interp_spline, BSpline # - to smooth out your data + +# --------------------------------------------------------------------------------------------------------- +# ------ body +# --------------------------------------------------------------------------------------------------------- +print(f'\nPlotting Radial Distribution Analisys (RDA)\n') + +# ----------------------------------------------------------- +# - working directory +print(f"\nCurrent working directory: {os.getcwd()}") + +##### if uncomment the section to change the working dir, must change +##### len(sys.argv) < 3 +##### input_arguments = + +# if len(sys.argv) <= 1: +# tmp_dir = input(f'\nDirectory (whit the XYZ files) to make the RDA [default: empty]: ') +# tmp_dir = tmp_dir.strip() + +# if tmp_dir == '.' or len(tmp_dir) < 1: +# working_dir = os.getcwd() +# else: +# working_dir = os.getcwd() + '/' + tmp_dir +# else: +# working_dir = os.getcwd() + '/' + sys.argv[1] + +# print(f'\nWorking directiry: {working_dir}') + +# # Check if New path exists +# if os.path.exists(working_dir) : +# # Change the current working Directory +# os.chdir(working_dir) +# else: +# print(f'\n*** ERROR ***') +# exit(f"Can't change the Working Directory, {working_dir} doesn't exist") +# ----------------------------------------------------------- +# - RDA files to plot +rda_files = [] +if len(sys.argv) < 2: + input_files = input(f"List of files to plot RDA, **separated by space** [Default: all '.dat']: ") + + # - by default reading elements for the first XYZ file + if len(input_files.split()) < 1: + for file_rda in glob.glob('*.dat'): + rda_files.append(file_rda) + else: + rda_files = input_files.split() +else: + input_arguments = 1 + while input_arguments < len(sys.argv): + rda_files.append(sys.argv[input_arguments]) + input_arguments += 1 + +# - checking if there is any file to plot +if len(rda_files) > 0: + # print(f'\nList of files:\n\n{rda_files}\n') + print(f'\nList of files:\n') + print('\n'.join(rda_files)) + for file_rda in rda_files: + if not os.path.exists(file_rda): + exit(f'\n*** Warinnig ***\n file {file_rda} does not exits \n') +else: + exit(f'\n *** ERROR ***\n No files found to plot\n') + +# ----------------------------------------------------------- +# - plotting: defining frames and designing the area to plot +fig = plt.figure(figsize=(10, 8)) # inches WxH +fig.suptitle('Distribution Analisys', fontsize=20) #, fontweight='bold') + +ax1 = plt.subplot(111) +ax1.grid() + +# - legends for the main plot +plt.ylabel('Relative Number of Ocurrences', fontsize=12) #, fontweight='bold') +# plt.xlabel('Bond Distance [Angstrom]', fontsize=12) #, fontweight='bold') + +# ----------------------------------------------------------- +# - loading files to read and plot them +for rda in rda_files: + x, y = [], [] + for line in open(rda, 'r'): + # skipping the header + if line.startswith("#"): + label = [header.title() for header in line.split()] + label_x = ' '.join(label[1:3]) + continue + + values = [float(s) for s in line.split()] + x.append(values[0]) + y.append(values[1]) + + # total number of distances + total = sum(y) + + # - to smooth the curve (BSpline) + smooth_x = np.linspace(x[0], x[-1], len(x)*100) + + # smooth curve BSpline, degree k=3, cubic + smooth = make_interp_spline(x, y, k=3) + smooth_y = smooth(smooth_x) + + # - Bspline fitting + ax1.plot(smooth_x, smooth_y / total, label=' %s \n Total= %i' %(rda, total)) + + # - raw data, no Bspline fitting + # ax1.plot(x, y, label='%s' %rda) + +# - ticks for the x-axis +# delta_x = (x[-1] - x[0]) / 10 +# ax1.xaxis.set_major_locator(plticker.MultipleLocator(base=delta_x)) +ax1.xaxis.set_major_locator(plt.MaxNLocator(12)) + +if len(label_x) < 1: + label_x = input(f'Please, insert a name for x-axis: ') + +plt.xlabel(label_x, fontsize=12) #, fontweight='bold') +# ----------------------------------------------------------- +# - Ending the plot + +# plt.legend(loc=0) +# Put a legend below current axis +plt.legend(loc='lower center', bbox_to_anchor=(1.32, 0.6, 0.0, 0.0), + fancybox=True, shadow=True, ncol=1, fontsize=11) + +# - Shrink current axis's height by 10% on the bottom +box = ax1.get_position() +ax1.set_position([box.x0, box.y0, box.width * 0.7, box.height]) + +# --------------------------------------------------------------------------------------------------------- +# - ENDING the plots +plt.show() + +print(f'\n *** DONE ***\n') +# ---------------------------- END +exit() diff --git a/rda.py b/rda.py deleted file mode 100644 index f12c193..0000000 --- a/rda.py +++ /dev/null @@ -1,49 +0,0 @@ -#!/usr/bin/env python3 -# ------------------------------------------------------------------------------------ -# July 2020 -# -# python3.x script by: -# -# name: Edison Florez (github.com/e-florez/) -# email: edisonffh@gmail.com - -# ------------------------------------------------------------------------------------ -# Main body -# ------------------------------------------------------------------------------------ - -def rda(index_dict, distances_dict, grid): - import pandas as pd - """ - - - Args: - - Return: - - """ - - rmin, rmax, dr = grid - - print('\n\n --------------STARTING HERE---------------------- \n\n') - - for xyz in index_dict: - indexes = index_dict[xyz] - distances_df = distances_dict[xyz] - - # - distances matrix (no atoms or labels) - distances_df = distances_df.loc[:, distances_df.columns != 'atoms'] - - for atom_a in first_atom: - for atom_b in second_atom: - distance = distances_df.iloc[atom_a, atom_b] - - print(distances) - - for pair in indexes: - - - - - - print(' \n\n *** XXXXXXXXXX ***\n\n') - # break diff --git a/rda_H-O.dat b/rda_H-O.dat new file mode 100644 index 0000000..ecaa60c --- /dev/null +++ b/rda_H-O.dat @@ -0,0 +1,251 @@ +# distance [Angstrom] occurrence (total=580) +0.500000 0 +0.510040 0 +0.520080 0 +0.530120 0 +0.540161 0 +0.550201 0 +0.560241 0 +0.570281 0 +0.580321 0 +0.590361 0 +0.600402 0 +0.610442 0 +0.620482 0 +0.630522 0 +0.640562 0 +0.650602 0 +0.660643 0 +0.670683 0 +0.680723 0 +0.690763 0 +0.700803 0 +0.710843 0 +0.720884 0 +0.730924 0 +0.740964 0 +0.751004 0 +0.761044 0 +0.771084 0 +0.781124 0 +0.791165 0 +0.801205 0 +0.811245 0 +0.821285 0 +0.831325 0 +0.841365 0 +0.851406 0 +0.861446 0 +0.871486 0 +0.881526 0 +0.891566 0 +0.901606 0 +0.911647 0 +0.921687 0 +0.931727 0 +0.941767 0 +0.951807 0 +0.961847 110 +0.971888 207 +0.981928 12 +0.991968 2 +1.002008 6 +1.012048 5 +1.022088 3 +1.032129 15 +1.042169 9 +1.052209 4 +1.062249 6 +1.072289 9 +1.082329 8 +1.092369 3 +1.102410 4 +1.112450 0 +1.122490 2 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+1.965863 0 +1.975904 0 +1.985944 0 +1.995984 0 +2.006024 0 +2.016064 0 +2.026104 0 +2.036145 0 +2.046185 0 +2.056225 0 +2.066265 0 +2.076305 0 +2.086345 0 +2.096386 2 +2.106426 1 +2.116466 0 +2.126506 0 +2.136546 0 +2.146586 1 +2.156627 0 +2.166667 1 +2.176707 0 +2.186747 0 +2.196787 1 +2.206827 0 +2.216867 0 +2.226908 0 +2.236948 0 +2.246988 0 +2.257028 0 +2.267068 0 +2.277108 2 +2.287149 0 +2.297189 0 +2.307229 0 +2.317269 1 +2.327309 1 +2.337349 0 +2.347390 0 +2.357430 0 +2.367470 0 +2.377510 0 +2.387550 0 +2.397590 0 +2.407631 0 +2.417671 0 +2.427711 0 +2.437751 0 +2.447791 0 +2.457831 0 +2.467871 0 +2.477912 0 +2.487952 1 +2.497992 1 +2.508032 0 +2.518072 0 +2.528112 1 +2.538153 0 +2.548193 0 +2.558233 0 +2.568273 1 +2.578313 0 +2.588353 0 +2.598394 1 +2.608434 0 +2.618474 0 +2.628514 0 +2.638554 0 +2.648594 0 +2.658635 0 +2.668675 0 +2.678715 0 +2.688755 0 +2.698795 0 +2.708835 0 +2.718876 0 +2.728916 0 +2.738956 0 +2.748996 0 +2.759036 0 +2.769076 0 +2.779116 0 +2.789157 2 +2.799197 0 +2.809237 0 +2.819277 0 +2.829317 5 +2.839357 1 +2.849398 1 +2.859438 3 +2.869478 0 +2.879518 1 +2.889558 1 +2.899598 1 +2.909639 0 +2.919679 0 +2.929719 1 +2.939759 3 +2.949799 4 +2.959839 5 +2.969880 13 +2.979920 12 +2.989960 7 +3.000000 9 diff --git a/rda_np.py b/rda_np.py deleted file mode 100644 index 7fa3b90..0000000 --- a/rda_np.py +++ /dev/null @@ -1,77 +0,0 @@ -#!/usr/bin/env python3 -# ------------------------------------------------------------------------------------ -# July 2020 -# -# python3.x script by: -# -# name: Edison Florez (github.com/e-florez/) -# email: edisonffh@gmail.com - -# ------------------------------------------------------------------------------------ -# Main body -# ------------------------------------------------------------------------------------ - -def neighbors_atoms_pair(df, input_pair, rmin, rmax): - import pandas as pd - - """ - Finding pair of atoms into a regind definded by rmin and rmax - - Args: - distance (dict): dict with a matrix distance for each XYZ file - input_pair (list [str]): pair of atoms to get the bond distance analysis - grid (3D tuple [float]): min and max distance and bind width to do the histogram - - Return: - atoms_pair (list of 2D tuples [int]): list of atoms pair with a distance between rmin and rmax - """ - - # - checking inputs - # if len(input_pair) != 2: - # return atoms_pair - - # - distances matrix (no atoms or labels) - df_dist = df.loc[:, df.columns != 'atoms'] - - # - filtering atoms labels (one column) - df_label = df.loc[:, df.columns == 'atoms'] - - # - filtering for the each atom from the input pair - df_first_atom= df_label[df_label['atoms'] == input_pair[0]] - df_second_atom= df_label[df_label['atoms'] == input_pair[1]] - - # - getting the index (in tuples) - first_atom = tuple(df_first_atom.index) - second_atom = tuple(df_second_atom.index) - - # - checking what pairs are into rmin, rmax - atoms_pair = [] - for atom_a in first_atom: - for atom_b in second_atom: - distance = df_dist.iloc[atom_a, atom_b] - - if (rmin <= distance) and (distance <= rmax): - atoms_pair.append((atom_a, atom_b)) - - return atoms_pair - - -def atoms_index_list(distances, input_pair, grid): - """ - - Args: - - Return: - - """ - - - rmin, rmax, dr = grid - - for xyz in distances: - df = distances[xyz] - - atoms_pair = neighbors_atoms_pair(df, input_pair, rmin, rmax) - - - print(atoms_pair) \ No newline at end of file diff --git a/w3s3.com b/w3s3.com new file mode 100644 index 0000000..f21f8ba --- /dev/null +++ b/w3s3.com @@ -0,0 +1,17 @@ +%chk=w3s3.chk + +#p hf/cc-pVTZ + + file 'w3s3.out' was gotten at: ---' ZORA-SR+SO PBE/QZ4P'--- + +2 0 +Hg -0.6948470000 -0.3997160000 0.0004810000 +O 1.3035710000 2.6479640000 -0.0010920000 +H 1.6496690000 3.1073690000 0.7888160000 +H 1.6587450000 3.1063570000 -0.7872590000 +O 1.2049240000 0.2053020000 -0.0001690000 +H 2.2323150000 -0.7151560000 0.0002380000 +H 1.2685510000 1.3331090000 -0.0005610000 +O 3.0068120000 -1.4937750000 -0.0003070000 +H 3.5716870000 -1.5151740000 -0.8023100000 +H 3.5710710000 -1.5165500000 0.8022210000 From 6d67afd0a4a91337e8c8d1dce70e598ffb4d756b Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Mon, 22 Feb 2021 09:47:19 +1300 Subject: [PATCH 16/26] starting Stern-Limbach atom transfer analysis --- ada_O-H-O.dat | 39 ++++++++++++ atoms_transfer.py | 157 ++++++++++++++++++++++++++++++++++++++++++++++ main.py | 49 +++++++++++++-- 3 files changed, 240 insertions(+), 5 deletions(-) create mode 100644 ada_O-H-O.dat create mode 100644 atoms_transfer.py diff --git a/ada_O-H-O.dat b/ada_O-H-O.dat new file mode 100644 index 0000000..61af14f --- /dev/null +++ b/ada_O-H-O.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=10) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 2 +41.081081 0 +46.216216 4 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 0 +112.972973 0 +118.108108 0 +123.243243 0 +128.378378 0 +133.513514 0 +138.648649 0 +143.783784 0 +148.918919 1 +154.054054 1 +159.189189 0 +164.324324 0 +169.459459 0 +174.594595 0 +179.729730 1 +184.864865 1 +190.000000 0 diff --git a/atoms_transfer.py b/atoms_transfer.py new file mode 100644 index 0000000..d81041e --- /dev/null +++ b/atoms_transfer.py @@ -0,0 +1,157 @@ +#!/usr/bin/env python3 + +# ------------------------------------------------------------------------------------ +# python3.x function to analyse atom transfer according to Stern-Limbach +# +# A - X - B +# r1 = r[AX] and r2 = r[XB] +# +# this function compute q1 = 0.5 * (r1 - r2) and q2 = r1 + r2 +# +# see DOI: 10.1560/IJC.49.2.199 or DOI: 10.1098/rsif.2013.0518 +# +# *** February 2021 by particula94h@gmail.com *** +# ------------------------------------------------------------------------------------ + + +def atom_transfer(transfer_list, coordinates_XYZ, distances_dict): + import pandas as pd + import numpy as np + + """ + *** September 2020 by particula94h@gmail.com *** + + python3.x function to analyse atom transfer according to Stern-Limbach + see DOI: 10.1560/IJC.49.2.199 or DOI: 10.1098/rsif.2013.0518 + + for a list of three atoms A - X - B + r1 = r[AX] and r2 = r[XB] + + this function compute q1 = 0.5 * (r1 - r2) and q2 = r1 + r2 + + Args: + transfer_list ([list, str]): List of three atoms A-X-B (order matters!) to make the analysis + header_distance_matrix (list, str): List of atoms for the distance matrix + data_xyz (Pandas data frame): data frame with the symbols and XYZ coordinates for each XYZ file + distance_matrix (numpy matrix, float): distance matrix + + Returns: + natural_bond_coordinates [(q1, q2) type: floats]: list of tuples q1, q2 (floats) + """ + + max_distance = 2.0 + min_distance = 0.5 + + + last_result = {} + + for xyz in coordinates_XYZ: + df = coordinates_XYZ[xyz] + distance_matrix = distances_dict[xyz] + + coordinates_first = np.zeros(3, dtype=float) + coordinates_central = np.zeros(3, dtype=float) + coordinates_second = np.zeros(3, dtype=float) + + # - list to save all (q1, q2) pairs + natural_bond_coordinates = [] + + first_atom = transfer_list[0] + central_atom = transfer_list[1] + second_atom = transfer_list[2] + + # - coordinates matrix (no atoms or labels) + data_xyz = df.loc[:, df.columns != 'element'] + + # - list of elements + # header_distance_matrix = df.loc[:, df.columns == 'element'] + header_distance_matrix = df['element'].tolist() + + # - atom index from XYZ file + list_idx_central_atom = [i for i, x in enumerate(header_distance_matrix) + if x == central_atom] + list_idx_first_atom = [i for i, x in enumerate(header_distance_matrix) + if x == first_atom] + list_idx_second_atom = [i for i, x in enumerate(header_distance_matrix) + if x == second_atom] + + + for central in list_idx_central_atom: + coordinates_central[0] = float(data_xyz.iloc[central, 1]) + coordinates_central[1] = float(data_xyz.iloc[central, 2]) + coordinates_central[2] = float(data_xyz.iloc[central, 3]) + + # - initial value to choose the min + min_first = 10000 + + for first in list_idx_first_atom: + + if central == first: + continue + + if distance_matrix[central, first] > min_distance \ + and distance_matrix[central, first] < max_distance: + distance_first = distance_matrix[central, first] + elif distance_matrix[first, central] > min_distance \ + and distance_matrix[first, central] < max_distance: + distance_first = distance_matrix[first, central] + else: + continue + + if min_first != min(min_first, distance_first): + min_first = min(min_first, distance_first) + choose_first = first + + coordinates_first[0] = float(data_xyz.iloc[first, 1]) + coordinates_first[1] = float(data_xyz.iloc[first, 2]) + coordinates_first[2] = float(data_xyz.iloc[first, 3]) + + # - vectorial distance between the central and first atom + central_first = np.subtract(coordinates_central, coordinates_first) + + r1 = np.linalg.norm(central_first) + + if r1 > max_distance: + continue + + # - initial value to choose the min + min_second = 10000 + + for second in list_idx_second_atom: + + if choose_first == second or central == second: + continue + + if distance_matrix[central, second] > min_distance \ + and distance_matrix[central, second] < max_distance: + distance_second = distance_matrix[central, second] + elif distance_matrix[second, central] > min_distance \ + and distance_matrix[second, central] < max_distance: + distance_second = distance_matrix[second, central] + else: + continue + + if min_second != min(min_second, distance_second): + min_second = min(min_second, distance_second) + + coordinates_second[0] = float(data_xyz.iloc[second, 1]) + coordinates_second[1] = float(data_xyz.iloc[second, 2]) + coordinates_second[2] = float(data_xyz.iloc[second, 3]) + + # - vectorial distance between the central and second atom + central_second = np.subtract(coordinates_central, coordinates_second) + + r2 = np.linalg.norm(central_second) + + if r2 > max_distance: + continue + + # - atoms transfer analysis compute q1 = 0.5 * (r1 - r2) and q2 = r1 + r2 + q1 = 0.5 * (r1 - r2) + q2 = r1 + r2 + + natural_bond_coordinates.append((q1, q2)) + + last_result[xyz] = natural_bond_coordinates + + return last_result diff --git a/main.py b/main.py index 58d3a07..2502fb5 100755 --- a/main.py +++ b/main.py @@ -80,6 +80,8 @@ # - EDISON: Multihistogram analysis for bond ditribution + #@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + # - grid to do a histogram analysis, rmin, rmax and bin width grid = (0.6, 3.5, 0.05) @@ -93,13 +95,50 @@ # - atomic pairs input_list = ['H', 'O'] - # input_list = ['H', 'O', 'H'] - # input_list = ['Hg', 'O', 'H', 'H'] + input_list = ['H', 'O', 'H'] + # input_list = ['O', 'H', 'O'] # Stern-Limbach + input_list = ['Hg', 'O', 'H', 'H'] # - getting atoms list to compute distance, angle or dihedral import atoms_index_list - index_dict = atoms_index_list.atoms_index_dict( - distances_dict, input_list, grid) + index_dict = atoms_index_list.atoms_index_dict(distances_dict, input_list, grid) + + + + + # # - Stern-Limbach analisys for atom tranfers + # if len(input_list) == 3: + + + # transfer_list = ["O", "H", "O"] + + # import atoms_transfer as transfer + + # pairs_q1_q2 = transfer.atom_transfer(transfer_list, coordinates_XYZ, distances_dict) + + # for pair in pairs_q1_q2: + # natural_bond_coordinates.append(pair) + + # triplets = '-'.join(transfer_list) + # transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' + + # print(f'') + # print( + # f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') + # print( + # f'Transfer of atoms {transfer_list[1]} ' + + # f'between {transfer_list[0]} and {transfer_list[2]}, ' + + # f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + + # f'r1: distance[{transfer_list[0]}{transfer_list[1]}] and r2: distance[{transfer_list[1]}{transfer_list[2]}]') + # print(f'') + + # np.savetxt(transfer_name, natural_bond_coordinates, + # delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', + # fmt='%15.10f %15.10f') + + + # #@@@@@@@@@@@@@@@@@@@@@ + # exit() # - histogram analysis import histogram @@ -111,7 +150,7 @@ # - saving histogram bond_distance = np.linspace(rmin, rmax, nbins) pair = f'-'.join(input_list) - + # if sum(histogram) > 0: histogram_name = 'rda_' + pair + '.dat' np.savetxt(histogram_name, np.transpose([bond_distance, histogram]), From 4bf65944c1b8fa1fa66510b9af7179d676b9232b Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 24 Feb 2021 11:49:53 +1300 Subject: [PATCH 17/26] fixing RDA indixes duplicates --- ada_H-O-H.dat | 10 +- ada_Hg-O-H.dat | 39 +++ ada_O-Hg-O.dat | 39 +++ atoms_index_list.py | 24 +- histogram.py | 59 +++-- main.py | 26 +- mp2_xyz/ada_H-O-H.dat | 39 +++ mp2_xyz/ada_O-Hg-O.dat | 39 +++ mp2_xyz/dada_Hg-O-H-H.dat | 73 +++++ mp2_xyz/rda_O-H.dat | 58 ++++ old_tools/radial_distribution_analisys.py | 148 +++++------ rda_H-O.dat | 309 ++++------------------ rda_Hg-O.dat | 58 ++++ rda_O-O.dat | 48 ++++ w3s3.xyz => w3s3.xyz-old | 0 w6s14.xyz | 21 ++ 16 files changed, 612 insertions(+), 378 deletions(-) create mode 100644 ada_Hg-O-H.dat create mode 100644 ada_O-Hg-O.dat create mode 100644 mp2_xyz/ada_H-O-H.dat create mode 100644 mp2_xyz/ada_O-Hg-O.dat create mode 100644 mp2_xyz/dada_Hg-O-H-H.dat create mode 100644 mp2_xyz/rda_O-H.dat create mode 100644 rda_Hg-O.dat create mode 100644 rda_O-O.dat rename w3s3.xyz => w3s3.xyz-old (100%) create mode 100644 w6s14.xyz diff --git a/ada_H-O-H.dat b/ada_H-O-H.dat index 0a64579..6c669f3 100644 --- a/ada_H-O-H.dat +++ b/ada_H-O-H.dat @@ -1,11 +1,11 @@ -# angle [Degrees] occurrence (total=7) +# angle [Degrees] occurrence (total=27) 0.000000 0 5.135135 0 10.270270 0 -15.405405 0 +15.405405 6 20.540541 0 25.675676 0 -30.810811 0 +30.810811 2 35.945946 0 41.081081 0 46.216216 0 @@ -21,9 +21,9 @@ 97.567568 0 102.702703 0 107.837838 0 -112.972973 2 +112.972973 8 118.108108 2 -123.243243 2 +123.243243 8 128.378378 0 133.513514 1 138.648649 0 diff --git a/ada_Hg-O-H.dat b/ada_Hg-O-H.dat new file mode 100644 index 0000000..b138baf --- /dev/null +++ b/ada_Hg-O-H.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=6) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 0 +112.972973 1 +118.108108 2 +123.243243 1 +128.378378 2 +133.513514 0 +138.648649 0 +143.783784 0 +148.918919 0 +154.054054 0 +159.189189 0 +164.324324 0 +169.459459 0 +174.594595 0 +179.729730 0 +184.864865 0 +190.000000 0 diff --git a/ada_O-Hg-O.dat b/ada_O-Hg-O.dat new file mode 100644 index 0000000..f8f9e70 --- /dev/null +++ b/ada_O-Hg-O.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=6) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 1 +92.432432 0 +97.567568 3 +102.702703 0 +107.837838 0 +112.972973 1 +118.108108 0 +123.243243 0 +128.378378 0 +133.513514 0 +138.648649 0 +143.783784 0 +148.918919 0 +154.054054 0 +159.189189 0 +164.324324 0 +169.459459 1 +174.594595 0 +179.729730 0 +184.864865 0 +190.000000 0 diff --git a/atoms_index_list.py b/atoms_index_list.py index afa1969..7fb2e9f 100644 --- a/atoms_index_list.py +++ b/atoms_index_list.py @@ -101,12 +101,6 @@ def atoms_index_list(distances, input_list, grid): list_atoms_index.append(atoms_pair) - # - list of lists (max 3 lists), for each pair we have a list of index - if len(list_atoms_index) == 1: - # - bond distance - index_to_return = list(list_atoms_index[0]) - return index_to_return - # list of tuples to compute distances, angle or dihedrals index_to_return = [] @@ -116,6 +110,24 @@ def atoms_index_list(distances, input_list, grid): # [A, B, C, D] is equivalent to [A, B, D, C] duplicates_list = [] + # - list of lists (max 3 lists), for each pair we have a list of index + if len(list_atoms_index) == 1: + # - bond distance + + # - avoiding duplicates + for pair0 in list_atoms_index[0]: + + atoms_index = [pair0[0], pair0[1]] + atoms_index_rev = [pair0[1], pair0[0]] + + # - avoiding duplicates + if atoms_index not in duplicates_list: + duplicates_list.append(atoms_index) + duplicates_list.append(atoms_index_rev) + index_to_return.append(tuple(atoms_index)) + + return index_to_return + # - the first list has a key atom (pivot). For [A, B, C] or [A, B, C, D], # 'B' is pivot atom (which defines the angle) firts_list = list_atoms_index[0] diff --git a/histogram.py b/histogram.py index 72d2081..9ff3b62 100644 --- a/histogram.py +++ b/histogram.py @@ -11,8 +11,6 @@ # Main body # ------------------------------------------------------------------------------------ -import numpy - def rda(index_dict, distances_dict, grid, nbins): import pandas as pd @@ -89,25 +87,30 @@ def ada(index_dict, coordinates_XYZ, delta_angle, nbins): indexes = index_dict[xyz] df = coordinates_XYZ[xyz] + # print(indexes) + # - distances matrix (no atoms or labels) coordinates = df.loc[:, df.columns != 'element'] - for pair in indexes: - coordinates_A = coordinates.iloc[pair[0]] - atom_A = coordinates_A.to_numpy() + for pair in indexes: + coordinates_A = coordinates.iloc[pair[0]] + atom_A = coordinates_A.to_numpy() - coordinates_B = coordinates.iloc[pair[1]] - atom_B = coordinates_B.to_numpy() + coordinates_B = coordinates.iloc[pair[1]] + atom_B = coordinates_B.to_numpy() - coordinates_C = coordinates.iloc[pair[2]] - atom_C = coordinates_C.to_numpy() + coordinates_C = coordinates.iloc[pair[2]] + atom_C = coordinates_C.to_numpy() - # - computing angle A-B-C (using dot product) - angle_deg = angle(atom_A, atom_B, atom_C) + # - computing angle A-B-C (using dot product) + angle_deg = angle(atom_A, atom_B, atom_C) - angle_hit = int(round((angle_deg) / delta_angle)) - if angle_hit > 0 and angle_hit < nbins: - occurrences[angle_hit] += 1 + if angle_deg < 50: + print(xyz, indexes) + + angle_hit = int(round((angle_deg) / delta_angle)) + if angle_hit > 0 and angle_hit < nbins: + occurrences[angle_hit] += 1 return occurrences # --------------------------------------------------------------------------------------- @@ -134,25 +137,25 @@ def dada(index_dict, coordinates_XYZ, delta_angle, nbins): # - distances matrix (no atoms or labels) coordinates = df.loc[:, df.columns != 'element'] - for pair in indexes: - coordinates_A = coordinates.iloc[pair[0]] - atom_A = coordinates_A.to_numpy() + for pair in indexes: + coordinates_A = coordinates.iloc[pair[0]] + atom_A = coordinates_A.to_numpy() - coordinates_B = coordinates.iloc[pair[1]] - atom_B = coordinates_B.to_numpy() + coordinates_B = coordinates.iloc[pair[1]] + atom_B = coordinates_B.to_numpy() - coordinates_C = coordinates.iloc[pair[2]] - atom_C = coordinates_C.to_numpy() + coordinates_C = coordinates.iloc[pair[2]] + atom_C = coordinates_C.to_numpy() - coordinates_D = coordinates.iloc[pair[3]] - atom_D = coordinates_D.to_numpy() + coordinates_D = coordinates.iloc[pair[3]] + atom_D = coordinates_D.to_numpy() - # - computing dihedral angle A-B-C-D - angle_deg = dihedral.dihedral(atom_A, atom_B, atom_C, atom_D) + # - computing dihedral angle A-B-C-D + angle_deg = dihedral.dihedral(atom_A, atom_B, atom_C, atom_D) - angle_hit = int(round((angle_deg) / delta_angle)) - if angle_hit > 0 and angle_hit < nbins: - occurrences[angle_hit] += 1 + angle_hit = int(round((angle_deg) / delta_angle)) + if angle_hit > 0 and angle_hit < nbins: + occurrences[angle_hit] += 1 return occurrences # --------------------------------------------------------------------------------------- diff --git a/main.py b/main.py index 2502fb5..23fc808 100755 --- a/main.py +++ b/main.py @@ -80,7 +80,7 @@ # - EDISON: Multihistogram analysis for bond ditribution - #@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ # - grid to do a histogram analysis, rmin, rmax and bin width grid = (0.6, 3.5, 0.05) @@ -94,21 +94,20 @@ distances_dict = distance_matrix.distance_matrix(coordinates_XYZ, grid) # - atomic pairs - input_list = ['H', 'O'] - input_list = ['H', 'O', 'H'] - # input_list = ['O', 'H', 'O'] # Stern-Limbach - input_list = ['Hg', 'O', 'H', 'H'] + # input_list = ['H', 'O'] + # input_list = ['O', 'H'] + # input_list = ['H', 'O', 'H'] + # input_list = ['O', 'Hg', 'O'] + input_list = ['O', 'H', 'O'] # Stern-Limbach + # input_list = ['Hg', 'O', 'H', 'H'] # - getting atoms list to compute distance, angle or dihedral import atoms_index_list - index_dict = atoms_index_list.atoms_index_dict(distances_dict, input_list, grid) - - - + index_dict = atoms_index_list.atoms_index_dict( + distances_dict, input_list, grid) # # - Stern-Limbach analisys for atom tranfers # if len(input_list) == 3: - # transfer_list = ["O", "H", "O"] @@ -118,7 +117,7 @@ # for pair in pairs_q1_q2: # natural_bond_coordinates.append(pair) - + # triplets = '-'.join(transfer_list) # transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' @@ -135,8 +134,7 @@ # np.savetxt(transfer_name, natural_bond_coordinates, # delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', # fmt='%15.10f %15.10f') - - + # #@@@@@@@@@@@@@@@@@@@@@ # exit() @@ -150,7 +148,7 @@ # - saving histogram bond_distance = np.linspace(rmin, rmax, nbins) pair = f'-'.join(input_list) - + # if sum(histogram) > 0: histogram_name = 'rda_' + pair + '.dat' np.savetxt(histogram_name, np.transpose([bond_distance, histogram]), diff --git a/mp2_xyz/ada_H-O-H.dat b/mp2_xyz/ada_H-O-H.dat new file mode 100644 index 0000000..843a61c --- /dev/null +++ b/mp2_xyz/ada_H-O-H.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=1663) +0.000000 0 +5.135135 3 +10.270270 57 +15.405405 156 +20.540541 56 +25.675676 22 +30.810811 91 +35.945946 4 +41.081081 9 +46.216216 12 +51.351351 24 +56.486486 8 +61.621622 16 +66.756757 6 +71.891892 8 +77.027027 6 +82.162162 10 +87.297297 14 +92.432432 6 +97.567568 15 +102.702703 28 +107.837838 233 +112.972973 225 +118.108108 235 +123.243243 218 +128.378378 98 +133.513514 25 +138.648649 12 +143.783784 4 +148.918919 9 +154.054054 9 +159.189189 9 +164.324324 9 +169.459459 12 +174.594595 8 +179.729730 6 +184.864865 0 +190.000000 0 diff --git a/mp2_xyz/ada_O-Hg-O.dat b/mp2_xyz/ada_O-Hg-O.dat new file mode 100644 index 0000000..d7d2bd1 --- /dev/null +++ b/mp2_xyz/ada_O-Hg-O.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=150) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 1 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 5 +82.162162 13 +87.297297 10 +92.432432 31 +97.567568 17 +102.702703 5 +107.837838 11 +112.972973 5 +118.108108 5 +123.243243 1 +128.378378 1 +133.513514 0 +138.648649 3 +143.783784 0 +148.918919 0 +154.054054 1 +159.189189 1 +164.324324 0 +169.459459 7 +174.594595 7 +179.729730 19 +184.864865 7 +190.000000 0 diff --git a/mp2_xyz/dada_Hg-O-H-H.dat b/mp2_xyz/dada_Hg-O-H-H.dat new file mode 100644 index 0000000..4922a9a --- /dev/null +++ b/mp2_xyz/dada_Hg-O-H-H.dat @@ -0,0 +1,73 @@ +# angle [Degrees] occurrence (total=365) +0.000000 0 +5.070423 2 +10.140845 6 +15.211268 1 +20.281690 1 +25.352113 7 +30.422535 1 +35.492958 4 +40.563380 2 +45.633803 2 +50.704225 0 +55.774648 3 +60.845070 5 +65.915493 15 +70.985915 10 +76.056338 16 +81.126761 13 +86.197183 12 +91.267606 16 +96.338028 9 +101.408451 10 +106.478873 9 +111.549296 18 +116.619718 17 +121.690141 9 +126.760563 12 +131.830986 11 +136.901408 11 +141.971831 15 +147.042254 11 +152.112676 25 +157.183099 18 +162.253521 20 +167.323944 15 +172.394366 16 +177.464789 15 +182.535211 8 +187.605634 0 +192.676056 0 +197.746479 0 +202.816901 0 +207.887324 0 +212.957746 0 +218.028169 0 +223.098592 0 +228.169014 0 +233.239437 0 +238.309859 0 +243.380282 0 +248.450704 0 +253.521127 0 +258.591549 0 +263.661972 0 +268.732394 0 +273.802817 0 +278.873239 0 +283.943662 0 +289.014085 0 +294.084507 0 +299.154930 0 +304.225352 0 +309.295775 0 +314.366197 0 +319.436620 0 +324.507042 0 +329.577465 0 +334.647887 0 +339.718310 0 +344.788732 0 +349.859155 0 +354.929577 0 +360.000000 0 diff --git a/mp2_xyz/rda_O-H.dat b/mp2_xyz/rda_O-H.dat new file mode 100644 index 0000000..d27140a --- /dev/null +++ b/mp2_xyz/rda_O-H.dat @@ -0,0 +1,58 @@ +# distance [Angstrom] occurrence (total=862) +0.600000 0 +0.651786 0 +0.703571 0 +0.755357 0 +0.807143 0 +0.858929 0 +0.910714 0 +0.962500 317 +1.014286 28 +1.066071 43 +1.117857 17 +1.169643 2 +1.221429 3 +1.273214 1 +1.325000 7 +1.376786 16 +1.428571 11 +1.480357 15 +1.532143 11 +1.583929 4 +1.635714 6 +1.687500 4 +1.739286 1 +1.791071 1 +1.842857 2 +1.894643 4 +1.946429 2 +1.998214 1 +2.050000 0 +2.101786 0 +2.153571 3 +2.205357 2 +2.257143 1 +2.308929 2 +2.360714 2 +2.412500 0 +2.464286 0 +2.516071 0 +2.567857 3 +2.619643 1 +2.671429 1 +2.723214 0 +2.775000 0 +2.826786 0 +2.878571 7 +2.930357 6 +2.982143 3 +3.033929 37 +3.085714 40 +3.137500 58 +3.189286 70 +3.241071 33 +3.292857 17 +3.344643 16 +3.396429 32 +3.448214 15 +3.500000 17 diff --git a/old_tools/radial_distribution_analisys.py b/old_tools/radial_distribution_analisys.py index 02d25c3..828f334 100755 --- a/old_tools/radial_distribution_analisys.py +++ b/old_tools/radial_distribution_analisys.py @@ -14,12 +14,13 @@ # ------------------------------------------------------------------------------------ # ------ moules # ------------------------------------------------------------------------------------ +import functions as fn import sys # to get System-specific parameters import os # - to check id a file or dir exits -> os.path.exists() # - to smooth out your data from scipy.interpolate import make_interp_spline, BSpline import glob # - Unix style pathname pattern expansion -#from natsort import natsorted # Simple yet flexible natural sorting in Python. +# from natsort import natsorted # Simple yet flexible natural sorting in Python. # - complete data analysis tool (it can replace matplotlib or numpy, as it is built on top of both) import pandas as pd import numpy as np # - arrays and matrix manipulation @@ -28,13 +29,12 @@ from matplotlib import rc rc('text', usetex=True) # --- enable TeX mode for matplotlib -import functions as fn # ------------------------------------------------------------------------------------ # ------ body # ------------------------------------------------------------------------------------ print(f'\n****************************************************') print(f'* Radial, Angle, and Dihedral *') -print(f'* Distribution Analisys for XYZ files *') #Borrar lo de Radial +print(f'* Distribution Analisys for XYZ files *') # Borrar lo de Radial print(f'* "RADDA" *') print(f'****************************************************') @@ -42,14 +42,14 @@ # print(f"\nCurrent working directory: {os.getcwd()}") -#Get path of Working Directory or Ask +# Get path of Working Directory or Ask working_dir = fn.working_path(sys.argv) -#Chage to Working Directory +# Chage to Working Directory fn.cd_path(working_dir) -##########################Lineas transladadas a functions.py -#if len(sys.argv) <= 1: +# Lineas transladadas a functions.py +# if len(sys.argv) <= 1: # tmp_dir = input(f'\nDirectory (whit the XYZ files) to make the RDA [default: empty]: ') # tmp_dir = tmp_dir.strip() @@ -57,18 +57,18 @@ # working_dir = os.getcwd() # else: # working_dir = os.getcwd() + '/' + tmp_dir -#else: +# else: # working_dir = os.getcwd() + '/' + sys.argv[1] # print(f'\nWorking directiry: {working_dir}') # Check if the working dir exists -#if os.path.exists(working_dir) : +# if os.path.exists(working_dir) : # Change the current working Directory # os.chdir(working_dir) -#else: +# else: # print(f'\n*** ERROR ***') # exit(f"Can't change the Working Directory, {working_dir} doesn't exist") -##########################Lineas transladadas a functions.py +# Lineas transladadas a functions.py # - reading files repited_list_xyz = [] # repited files (if any) @@ -83,7 +83,7 @@ if unique_input_xyz not in list_xyz: list_xyz.append(unique_input_xyz) -list_xyz = ["w3s2.xyz"] +# list_xyz = ["w3s2.xyz"] # list_xyz = ["w1s1.xyz", "w2s1.xyz"] # list_xyz = ["w1s1.xyz", "w2s1.xyz", "w3s1.xyz"] @@ -112,20 +112,19 @@ # ------------------------------------------------------------------------------- # - Elements list to do radial distribution analisys -###############################Filas transladadas a functions.py -#def all_elements(file_xyz): +# Filas transladadas a functions.py +# def all_elements(file_xyz): # """ Function to get atomic pairs from a XYZ file """ # elements = pd.read_csv(list_xyz[0], delim_whitespace=True, # skiprows=2, header=None, # names=["element", "x-coordinate", "y-coordinate", "z-coordinate"]) - # - if XYZ file has no coordinates (by mistake) # if elements.shape[0] <= 1: # elements = [] # print(f'\n*** WARNING *** \nNo coordinates found in {file_xyz}') # return elements - # return '*** WARNING *** No coordinates found in ', file_xyz + # return '*** WARNING *** No coordinates found in ', file_xyz # elements = elements['element'].tolist() @@ -151,12 +150,11 @@ # return element_list -#def sort_input_pairs(elements): +# def sort_input_pairs(elements): # """sorting uniques atomic pair A-B from an input list """ # - deleting comma used to split atomic pairs (if any) # elements = [pair.replace(',','') for pair in elements] - # - creating a list of lists to capitalize each atom # elements = [pair.split('-') for pair in elements] @@ -170,7 +168,7 @@ # pair += 2 # return element_list -###############################Filas transladadas a functions.py +# Filas transladadas a functions.py # -------------------------------------------------------------------------- @@ -644,15 +642,15 @@ # -------------------------------------------------------------------- # atom transfer according to Stern-limbach model - transfer_list = ["O", "H", "O"] + # transfer_list = ["O", "H", "O"] - import atoms_transfer as transfer + # import atoms_transfer as transfer - pairs_q1_q2 = transfer.atom_transfer( - transfer_list, header_distance_matrix, data_xyz, distance_matrix) + # pairs_q1_q2 = transfer.atom_transfer( + # transfer_list, header_distance_matrix, data_xyz, distance_matrix) - for pair in pairs_q1_q2: - natural_bond_coordinates.append(pair) + # for pair in pairs_q1_q2: + # natural_bond_coordinates.append(pair) # -------------------------------------------------------------------- @@ -668,69 +666,70 @@ # --------------------------------------------------------------------------------------- # - bond angle based on the previous grid for the RDA -total_transfer = len(natural_bond_coordinates) +# total_transfer = len(natural_bond_coordinates) -triplets = '-'.join(transfer_list) -transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' +# triplets = '-'.join(transfer_list) +# transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' -if total_transfer > 0: +# if total_transfer > 0: - print(f'') - print( - f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') - print( - f'Transfer of atoms {transfer_list[1]} ' + - f'between {transfer_list[0]} and {transfer_list[2]}, ' + - f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + - f'r1: distance[{transfer_list[0]}{transfer_list[1]}] and r2: distance[{transfer_list[1]}{transfer_list[2]}]') - print(f'') - - np.savetxt(transfer_name, natural_bond_coordinates, - delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', - fmt='%15.10f %15.10f') -else: - print(f'\n*** Warning ***') - print(f'No distance (q1, q2) found for {triplets} in XYZ files\n') +# print(f'') +# print( +# f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') +# print( +# f'Transfer of atoms {transfer_list[1]} ' + +# f'between {transfer_list[0]} and {transfer_list[2]}, ' + +# f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + +# f'r1: distance[{transfer_list[0]}{transfer_list[1]}] and r2: distance[{transfer_list[1]}{transfer_list[2]}]') +# print(f'') +# np.savetxt(transfer_name, natural_bond_coordinates, +# delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', +# fmt='%15.10f %15.10f') +# else: +# print(f'\n*** Warning ***') +# print(f'No distance (q1, q2) found for {triplets} in XYZ files\n') -# --------------------------------------------------------------------------- -# - Stern-Limbach plot -fig = plt.figure(figsize=(10, 8)) # inches WxH -fig.suptitle(f'Stern-Limbach for {transfer_list[0]}-{transfer_list[1]}---{transfer_list[2]}', fontsize=20) #, fontweight='bold') -ax1 = plt.subplot(111) -ax1.grid() +# # --------------------------------------------------------------------------- +# # - Stern-Limbach plot +# fig = plt.figure(figsize=(10, 8)) # inches WxH +# # , fontweight='bold') +# fig.suptitle(f'Stern-Limbach for {transfer_list[0]}-{transfer_list[1]}---{transfer_list[2]}', fontsize=20) -# - legends for the main plot -plt.xlabel('q1=(r1-r2)/2 [Angstrom]', fontsize=18) #, fontweight='bold') -plt.ylabel('q2=r1+r2 [Angstrom]', fontsize=18) #, fontweight='bold') +# ax1 = plt.subplot(111) +# ax1.grid() -# - loading files to read and plot them -x, y = [], [] -for q1, q2 in natural_bond_coordinates: - x.append(q1) - y.append(q2) +# # - legends for the main plot +# plt.xlabel('q1=(r1-r2)/2 [Angstrom]', fontsize=18) # , fontweight='bold') +# plt.ylabel('q2=r1+r2 [Angstrom]', fontsize=18) # , fontweight='bold') -ax1.plot(x, y, 'o', label='Transfer %s--%s-----%s' %(transfer_list[0], transfer_list[1], transfer_list[2])) +# # - loading files to read and plot them +# x, y = [], [] +# for q1, q2 in natural_bond_coordinates: +# x.append(q1) +# y.append(q2) -ax1.xaxis.set_major_locator(plt.MaxNLocator(12)) +# ax1.plot(x, y, 'o', label='Transfer %s--%s-----%s' % +# (transfer_list[0], transfer_list[1], transfer_list[2])) -# ----------------------------------------------------------- -# - Ending the plot +# ax1.xaxis.set_major_locator(plt.MaxNLocator(12)) -plt.legend(loc=0) -# Put a legend below current axis -# plt.legend(loc='lower center', bbox_to_anchor=(1.32, 0.6, 0.0, 0.0), - # fancybox=True, shadow=True, ncol=1, fontsize=11) +# # ----------------------------------------------------------- +# # - Ending the plot -# - Shrink current axis's height by 10% on the bottom -# box = ax1.get_position() -# ax1.set_position([box.x0, box.y0, box.width * 0.7, box.height]) +# plt.legend(loc=0) +# # Put a legend below current axis +# # plt.legend(loc='lower center', bbox_to_anchor=(1.32, 0.6, 0.0, 0.0), +# # fancybox=True, shadow=True, ncol=1, fontsize=11) -# --------------------------------------------------------------------------------------------------------- -# - ENDING the plots -plt.show() +# # - Shrink current axis's height by 10% on the bottom +# # box = ax1.get_position() +# # ax1.set_position([box.x0, box.y0, box.width * 0.7, box.height]) +# # --------------------------------------------------------------------------------------------------------- +# # - ENDING the plots +# plt.show() # --------------------------------------------------------------------------------------- @@ -772,7 +771,8 @@ print(f' {dihedral_list[3]}') print(f'') -bond_angle = np.linspace(min_dihedral_angle, max_dihedral_angle, nbins_dihedral_angle) +bond_angle = np.linspace( + min_dihedral_angle, max_dihedral_angle, nbins_dihedral_angle) total_dihedral_angles = sum(occurrences_dihedral_angle) diff --git a/rda_H-O.dat b/rda_H-O.dat index ecaa60c..d0bee0a 100644 --- a/rda_H-O.dat +++ b/rda_H-O.dat @@ -1,251 +1,58 @@ -# distance [Angstrom] occurrence (total=580) -0.500000 0 -0.510040 0 -0.520080 0 -0.530120 0 -0.540161 0 -0.550201 0 -0.560241 0 -0.570281 0 -0.580321 0 -0.590361 0 -0.600402 0 -0.610442 0 -0.620482 0 -0.630522 0 -0.640562 0 -0.650602 0 -0.660643 0 -0.670683 0 -0.680723 0 -0.690763 0 -0.700803 0 -0.710843 0 -0.720884 0 -0.730924 0 -0.740964 0 -0.751004 0 -0.761044 0 -0.771084 0 -0.781124 0 -0.791165 0 -0.801205 0 -0.811245 0 -0.821285 0 -0.831325 0 -0.841365 0 -0.851406 0 -0.861446 0 -0.871486 0 -0.881526 0 -0.891566 0 -0.901606 0 -0.911647 0 -0.921687 0 -0.931727 0 -0.941767 0 -0.951807 0 -0.961847 110 -0.971888 207 -0.981928 12 -0.991968 2 -1.002008 6 -1.012048 5 -1.022088 3 -1.032129 15 -1.042169 9 -1.052209 4 -1.062249 6 -1.072289 9 -1.082329 8 -1.092369 3 -1.102410 4 -1.112450 0 -1.122490 2 -1.132530 0 -1.142570 1 -1.152610 0 -1.162651 0 -1.172691 1 -1.182731 0 -1.192771 1 -1.202811 1 -1.212851 0 -1.222892 1 -1.232932 0 -1.242972 0 -1.253012 1 -1.263052 0 -1.273092 0 -1.283133 2 -1.293173 0 -1.303213 0 -1.313253 2 -1.323293 3 -1.333333 2 -1.343373 3 -1.353414 4 -1.363454 2 -1.373494 5 -1.383534 2 -1.393574 3 -1.403614 4 -1.413655 0 -1.423695 2 -1.433735 4 -1.443775 5 -1.453815 1 -1.463855 2 -1.473896 3 -1.483936 6 -1.493976 3 -1.504016 1 -1.514056 0 -1.524096 1 -1.534137 1 -1.544177 2 -1.554217 0 -1.564257 0 -1.574297 1 -1.584337 3 -1.594378 1 -1.604418 1 -1.614458 1 -1.624498 0 -1.634538 3 -1.644578 1 -1.654618 0 -1.664659 0 -1.674699 0 -1.684739 0 -1.694779 0 -1.704819 0 -1.714859 0 -1.724900 1 -1.734940 0 -1.744980 1 -1.755020 0 -1.765060 0 -1.775100 0 -1.785141 0 -1.795181 0 -1.805221 0 -1.815261 0 -1.825301 2 -1.835341 0 -1.845382 1 -1.855422 2 -1.865462 1 -1.875502 0 -1.885542 0 -1.895582 0 -1.905622 0 -1.915663 0 -1.925703 2 -1.935743 1 -1.945783 0 -1.955823 0 -1.965863 0 -1.975904 0 -1.985944 0 -1.995984 0 -2.006024 0 -2.016064 0 -2.026104 0 -2.036145 0 -2.046185 0 -2.056225 0 -2.066265 0 -2.076305 0 -2.086345 0 -2.096386 2 -2.106426 1 -2.116466 0 -2.126506 0 -2.136546 0 -2.146586 1 -2.156627 0 -2.166667 1 -2.176707 0 -2.186747 0 -2.196787 1 -2.206827 0 -2.216867 0 -2.226908 0 -2.236948 0 -2.246988 0 -2.257028 0 -2.267068 0 -2.277108 2 -2.287149 0 -2.297189 0 -2.307229 0 -2.317269 1 -2.327309 1 -2.337349 0 -2.347390 0 -2.357430 0 -2.367470 0 -2.377510 0 -2.387550 0 -2.397590 0 -2.407631 0 -2.417671 0 -2.427711 0 -2.437751 0 -2.447791 0 -2.457831 0 -2.467871 0 -2.477912 0 -2.487952 1 -2.497992 1 -2.508032 0 -2.518072 0 -2.528112 1 -2.538153 0 -2.548193 0 -2.558233 0 -2.568273 1 -2.578313 0 -2.588353 0 -2.598394 1 -2.608434 0 -2.618474 0 -2.628514 0 -2.638554 0 -2.648594 0 -2.658635 0 -2.668675 0 -2.678715 0 -2.688755 0 -2.698795 0 -2.708835 0 -2.718876 0 -2.728916 0 -2.738956 0 -2.748996 0 -2.759036 0 -2.769076 0 -2.779116 0 -2.789157 2 -2.799197 0 -2.809237 0 -2.819277 0 -2.829317 5 -2.839357 1 -2.849398 1 -2.859438 3 -2.869478 0 -2.879518 1 -2.889558 1 -2.899598 1 -2.909639 0 -2.919679 0 -2.929719 1 -2.939759 3 -2.949799 4 -2.959839 5 -2.969880 13 -2.979920 12 -2.989960 7 -3.000000 9 +# distance [Angstrom] occurrence (total=25) +0.600000 0 +0.651786 0 +0.703571 0 +0.755357 0 +0.807143 0 +0.858929 0 +0.910714 0 +0.962500 10 +1.014286 1 +1.066071 1 +1.117857 0 +1.169643 0 +1.221429 0 +1.273214 0 +1.325000 0 +1.376786 0 +1.428571 0 +1.480357 1 +1.532143 0 +1.583929 0 +1.635714 1 +1.687500 0 +1.739286 0 +1.791071 0 +1.842857 0 +1.894643 0 +1.946429 0 +1.998214 0 +2.050000 0 +2.101786 0 +2.153571 1 +2.205357 0 +2.257143 0 +2.308929 0 +2.360714 0 +2.412500 0 +2.464286 0 +2.516071 0 +2.567857 0 +2.619643 0 +2.671429 0 +2.723214 0 +2.775000 0 +2.826786 0 +2.878571 1 +2.930357 0 +2.982143 0 +3.033929 1 +3.085714 1 +3.137500 1 +3.189286 1 +3.241071 2 +3.292857 1 +3.344643 0 +3.396429 0 +3.448214 1 +3.500000 1 diff --git a/rda_Hg-O.dat b/rda_Hg-O.dat new file mode 100644 index 0000000..a454d8a --- /dev/null +++ b/rda_Hg-O.dat @@ -0,0 +1,58 @@ +# distance [Angstrom] occurrence (total=1) +0.600000 0 +0.651786 0 +0.703571 0 +0.755357 0 +0.807143 0 +0.858929 0 +0.910714 0 +0.962500 0 +1.014286 0 +1.066071 0 +1.117857 0 +1.169643 0 +1.221429 0 +1.273214 0 +1.325000 0 +1.376786 0 +1.428571 0 +1.480357 0 +1.532143 0 +1.583929 0 +1.635714 0 +1.687500 0 +1.739286 0 +1.791071 0 +1.842857 0 +1.894643 0 +1.946429 0 +1.998214 0 +2.050000 1 +2.101786 0 +2.153571 0 +2.205357 0 +2.257143 0 +2.308929 0 +2.360714 0 +2.412500 0 +2.464286 0 +2.516071 0 +2.567857 0 +2.619643 0 +2.671429 0 +2.723214 0 +2.775000 0 +2.826786 0 +2.878571 0 +2.930357 0 +2.982143 0 +3.033929 0 +3.085714 0 +3.137500 0 +3.189286 0 +3.241071 0 +3.292857 0 +3.344643 0 +3.396429 0 +3.448214 0 +3.500000 0 diff --git a/rda_O-O.dat b/rda_O-O.dat new file mode 100644 index 0000000..0984070 --- /dev/null +++ b/rda_O-O.dat @@ -0,0 +1,48 @@ +# distance [Angstrom] occurrence (total=2) +0.600000 0 +0.652174 0 +0.704348 0 +0.756522 0 +0.808696 0 +0.860870 0 +0.913043 0 +0.965217 0 +1.017391 0 +1.069565 0 +1.121739 0 +1.173913 0 +1.226087 0 +1.278261 0 +1.330435 0 +1.382609 0 +1.434783 0 +1.486957 0 +1.539130 0 +1.591304 0 +1.643478 0 +1.695652 0 +1.747826 0 +1.800000 0 +1.852174 0 +1.904348 0 +1.956522 0 +2.008696 0 +2.060870 0 +2.113043 0 +2.165217 0 +2.217391 0 +2.269565 0 +2.321739 0 +2.373913 0 +2.426087 0 +2.478261 0 +2.530435 1 +2.582609 1 +2.634783 0 +2.686957 0 +2.739130 0 +2.791304 0 +2.843478 0 +2.895652 0 +2.947826 0 +3.000000 0 diff --git a/w3s3.xyz b/w3s3.xyz-old similarity index 100% rename from w3s3.xyz rename to w3s3.xyz-old diff --git a/w6s14.xyz b/w6s14.xyz new file mode 100644 index 0000000..bbf865a --- /dev/null +++ b/w6s14.xyz @@ -0,0 +1,21 @@ + 19 + file 'w6s14-Final.log' was gotten at: ---' #p mp2=full gen pseudo=Read freq geom=checkpoint'--- +Hg 0.4338592270 -0.1863853164 -0.2093464008 +O -2.9100031754 -1.1046098124 1.5495627823 +H -3.6500284868 -1.6599106809 1.2698005732 +H -3.0914794149 -0.9015297614 2.4766347434 +O 1.8424479937 1.2116204696 -0.7437950589 +H 1.6169673782 2.2321289046 -0.7484075968 +H 2.7444653600 1.0857722868 -0.4189878629 +O -0.5744319588 -1.7773916205 0.6896195293 +H -1.4696209461 -1.5874431513 1.1146694050 +H -0.0936124794 -2.4222194127 1.2263741789 +O 0.3455107583 -1.1277344535 -2.4027589620 +H -0.2029763765 -1.8640352167 -2.6975117084 +H 0.9607646175 -0.9599672169 -3.1262357038 +O -1.7133373924 0.8082897613 -0.2685614385 +H -2.4444569582 0.4883355981 0.2792913961 +H -2.0662887873 1.5066100746 -0.8311795452 +O 1.2208095990 3.6052566074 -0.8510493478 +H 1.3487092619 4.2288843903 -0.1264647458 +H 1.4276430482 4.0910210788 -1.6587359813 From 061c08121ebd90f070581aac26bfaab4635e42d7 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 24 Feb 2021 14:14:54 +1300 Subject: [PATCH 18/26] Stern-Limbach atom transfer analysis is working --- atoms_transfer.py | 129 +++++++------------------------------ main.py | 88 ++++++++++++++++++------- mp2_xyz/transfer_O-H-O.dat | 102 +++++++++++++++++++++++++++++ transfer_O-H-O.dat | 11 ++++ w3s3.xyz-old => w3s3.xyz | 0 w6s14.xyz => w6s14.xyz-old | 0 6 files changed, 201 insertions(+), 129 deletions(-) create mode 100644 mp2_xyz/transfer_O-H-O.dat create mode 100644 transfer_O-H-O.dat rename w3s3.xyz-old => w3s3.xyz (100%) rename w6s14.xyz => w6s14.xyz-old (100%) diff --git a/atoms_transfer.py b/atoms_transfer.py index d81041e..c43bbac 100644 --- a/atoms_transfer.py +++ b/atoms_transfer.py @@ -14,10 +14,10 @@ # ------------------------------------------------------------------------------------ -def atom_transfer(transfer_list, coordinates_XYZ, distances_dict): +def atom_transfer(index_dict, input_list, distances_dict): import pandas as pd import numpy as np - + """ *** September 2020 by particula94h@gmail.com *** @@ -42,116 +42,35 @@ def atom_transfer(transfer_list, coordinates_XYZ, distances_dict): max_distance = 2.0 min_distance = 0.5 + # last_result = {} + natural_bond_coordinates = [] - last_result = {} - - for xyz in coordinates_XYZ: - df = coordinates_XYZ[xyz] - distance_matrix = distances_dict[xyz] - - coordinates_first = np.zeros(3, dtype=float) - coordinates_central = np.zeros(3, dtype=float) - coordinates_second = np.zeros(3, dtype=float) - - # - list to save all (q1, q2) pairs - natural_bond_coordinates = [] - - first_atom = transfer_list[0] - central_atom = transfer_list[1] - second_atom = transfer_list[2] - - # - coordinates matrix (no atoms or labels) - data_xyz = df.loc[:, df.columns != 'element'] - - # - list of elements - # header_distance_matrix = df.loc[:, df.columns == 'element'] - header_distance_matrix = df['element'].tolist() - - # - atom index from XYZ file - list_idx_central_atom = [i for i, x in enumerate(header_distance_matrix) - if x == central_atom] - list_idx_first_atom = [i for i, x in enumerate(header_distance_matrix) - if x == first_atom] - list_idx_second_atom = [i for i, x in enumerate(header_distance_matrix) - if x == second_atom] - - - for central in list_idx_central_atom: - coordinates_central[0] = float(data_xyz.iloc[central, 1]) - coordinates_central[1] = float(data_xyz.iloc[central, 2]) - coordinates_central[2] = float(data_xyz.iloc[central, 3]) - - # - initial value to choose the min - min_first = 10000 - - for first in list_idx_first_atom: - - if central == first: - continue - - if distance_matrix[central, first] > min_distance \ - and distance_matrix[central, first] < max_distance: - distance_first = distance_matrix[central, first] - elif distance_matrix[first, central] > min_distance \ - and distance_matrix[first, central] < max_distance: - distance_first = distance_matrix[first, central] - else: - continue - - if min_first != min(min_first, distance_first): - min_first = min(min_first, distance_first) - choose_first = first + for xyz in index_dict: + indexes = index_dict[xyz] + distances_df = distances_dict[xyz] - coordinates_first[0] = float(data_xyz.iloc[first, 1]) - coordinates_first[1] = float(data_xyz.iloc[first, 2]) - coordinates_first[2] = float(data_xyz.iloc[first, 3]) + # - distances matrix (no atoms or labels) + distances_df = distances_df.loc[:, distances_df.columns != 'atoms'] - # - vectorial distance between the central and first atom - central_first = np.subtract(coordinates_central, coordinates_first) + # natural_bond_coordinates = [] - r1 = np.linalg.norm(central_first) - - if r1 > max_distance: - continue - - # - initial value to choose the min - min_second = 10000 - - for second in list_idx_second_atom: - - if choose_first == second or central == second: - continue - - if distance_matrix[central, second] > min_distance \ - and distance_matrix[central, second] < max_distance: - distance_second = distance_matrix[central, second] - elif distance_matrix[second, central] > min_distance \ - and distance_matrix[second, central] < max_distance: - distance_second = distance_matrix[second, central] - else: - continue - - if min_second != min(min_second, distance_second): - min_second = min(min_second, distance_second) - - coordinates_second[0] = float(data_xyz.iloc[second, 1]) - coordinates_second[1] = float(data_xyz.iloc[second, 2]) - coordinates_second[2] = float(data_xyz.iloc[second, 3]) - - # - vectorial distance between the central and second atom - central_second = np.subtract(coordinates_central, coordinates_second) - - r2 = np.linalg.norm(central_second) - - if r2 > max_distance: - continue + for pair in indexes: + r1 = distances_df.iloc[pair[0], pair[1]] + r2 = distances_df.iloc[pair[1], pair[2]] # - atoms transfer analysis compute q1 = 0.5 * (r1 - r2) and q2 = r1 + r2 q1 = 0.5 * (r1 - r2) q2 = r1 + r2 - natural_bond_coordinates.append((q1, q2)) - - last_result[xyz] = natural_bond_coordinates - + if q2 > 3.4: + print(xyz, [x+1 for x in pair], q2) + print(r1, r2) + print() + + if q2 < 3.5: + natural_bond_coordinates.append((q1, q2)) + + # last_result[xyz] = natural_bond_coordinates + last_result = natural_bond_coordinates + return last_result diff --git a/main.py b/main.py index 23fc808..ffa3391 100755 --- a/main.py +++ b/main.py @@ -83,7 +83,7 @@ # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ # - grid to do a histogram analysis, rmin, rmax and bin width - grid = (0.6, 3.5, 0.05) + grid = (0.6, 2.6, 0.05) # - number of bins for the accurences rmin, rmax, dr = grid @@ -106,37 +106,77 @@ index_dict = atoms_index_list.atoms_index_dict( distances_dict, input_list, grid) - # # - Stern-Limbach analisys for atom tranfers - # if len(input_list) == 3: + # - Stern-Limbach analisys for atom tranfers + if len(input_list) == 3: - # transfer_list = ["O", "H", "O"] + import atoms_transfer as transfer - # import atoms_transfer as transfer + transfer_list = list(input_list) - # pairs_q1_q2 = transfer.atom_transfer(transfer_list, coordinates_XYZ, distances_dict) + natural_bond_coordinates = transfer.atom_transfer( + index_dict, input_list, distances_dict) - # for pair in pairs_q1_q2: - # natural_bond_coordinates.append(pair) + triplets = '-'.join(transfer_list) + transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' - # triplets = '-'.join(transfer_list) - # transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' + print(f'') + print( + f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') + print( + f'Transfer of atoms {transfer_list[1]} ' + + f'between {transfer_list[0]} and {transfer_list[2]}, ' + + f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + + f'r1: distance[{transfer_list[0]}{transfer_list[1]}] and r2: distance[{transfer_list[1]}{transfer_list[2]}]') + print(f'') - # print(f'') - # print( - # f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') - # print( - # f'Transfer of atoms {transfer_list[1]} ' + - # f'between {transfer_list[0]} and {transfer_list[2]}, ' + - # f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + - # f'r1: distance[{transfer_list[0]}{transfer_list[1]}] and r2: distance[{transfer_list[1]}{transfer_list[2]}]') - # print(f'') + np.savetxt(transfer_name, natural_bond_coordinates, + delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', + fmt='%15.10f %15.10f') - # np.savetxt(transfer_name, natural_bond_coordinates, - # delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', - # fmt='%15.10f %15.10f') + # --------------------------------------------------------------------------- + import matplotlib.pyplot as plt # - plotting tools + # - Stern-Limbach plot + fig = plt.figure(figsize=(10, 8)) # inches WxH + # , fontweight='bold') + fig.suptitle(f'Stern-Limbach for {transfer_list[0]}-{transfer_list[1]}---{transfer_list[2]}', fontsize=20) - # #@@@@@@@@@@@@@@@@@@@@@ - # exit() + ax1 = plt.subplot(111) + ax1.grid() + + # - legends for the main plot + # , fontweight='bold') + plt.xlabel('q1=(r1-r2)/2 [Angstrom]', fontsize=18) + plt.ylabel('q2=r1+r2 [Angstrom]', fontsize=18) # , fontweight='bold') + + # - loading files to read and plot them + x, y = [], [] + for q1, q2 in natural_bond_coordinates: + x.append(q1) + y.append(q2) + + ax1.plot(x, y, 'o', label='Transfer %s--%s-----%s' % + (transfer_list[0], transfer_list[1], transfer_list[2])) + + ax1.xaxis.set_major_locator(plt.MaxNLocator(12)) + + # ----------------------------------------------------------- + # - Ending the plot + + plt.legend(loc=0) + # Put a legend below current axis + # plt.legend(loc='lower center', bbox_to_anchor=(1.32, 0.6, 0.0, 0.0), + # fancybox=True, shadow=True, ncol=1, fontsize=11) + + # - Shrink current axis's height by 10% on the bottom + # box = ax1.get_position() + # ax1.set_position([box.x0, box.y0, box.width * 0.7, box.height]) + + # --------------------------------------------------------------------------------------------------------- + # - ENDING the plots + plt.show() + + # @@@@@@@@@@@@@@@@@@@@@ + exit() # - histogram analysis import histogram diff --git a/mp2_xyz/transfer_O-H-O.dat b/mp2_xyz/transfer_O-H-O.dat new file mode 100644 index 0000000..c030161 --- /dev/null +++ b/mp2_xyz/transfer_O-H-O.dat @@ -0,0 +1,102 @@ +# q1 [Angstrom] q2 [Angstrom] + 0.1614331329 2.4642412041 + 0.2477649863 2.5523770902 + 0.2171385294 2.5151515606 + -0.1302088107 2.4272957498 + -0.1284163489 2.4262642880 + -0.0086493187 2.3920137484 + 0.4393247767 2.8359322732 + -0.0793466393 2.4076587516 + 0.0794011845 2.4075380140 + -0.1126242374 2.4192434229 + -0.3139502511 2.6277146783 + -0.1197111861 2.4208223869 + 0.1121446717 2.4189938214 + -0.1205027875 2.4213480741 + -0.3150072625 2.6294100225 + 0.0540810330 2.3980988885 + -0.1947644158 2.4756566781 + -0.1946149719 2.4754894603 + -0.1148577301 2.4174197197 + -0.6759789591 3.2903733212 + -0.0270270570 2.3896505511 + -0.1044321165 2.4164555253 + -0.1052789869 2.4168546763 + -0.1294188278 2.4282596019 + -0.2888933934 2.5909656976 + 0.3009053077 2.6102246400 + 0.1496821191 2.4408845297 + 0.1647279976 2.4497881163 + -0.2793521486 2.5812157977 + -0.6123897323 3.1597258125 + 0.2586270928 2.5556176679 + 0.5970064804 3.1307895410 + 0.1731620270 2.4580865969 + 0.1732196861 2.4581328229 + -0.2282972762 2.5135220367 + -0.2283613719 2.5135916450 + 0.1319406319 2.4275310043 + 0.2920118993 2.5951911694 + 0.2260410503 2.5060388142 + -0.2263285827 2.5064102776 + -0.1898914693 2.4711024595 + -0.2157016926 2.4967409877 + -0.4799510837 2.9020564708 + -0.1674563441 2.4519871210 + -0.2279553780 2.5075870429 + -0.2270962474 2.5066429789 + -0.3688672320 2.7089998050 + -0.1441082878 2.4356134969 + -0.2007460951 2.4799775156 + -0.1997121966 2.4789769744 + -0.2007737060 2.4800075576 + -0.1997130614 2.4789808983 + 0.3131914995 2.6237383682 + -0.1502920083 2.4389821782 + 0.2265945615 2.5111449668 + -0.1724586766 2.4576643657 + -0.1551531225 2.4453550389 + -0.2545643523 2.5462254997 + 0.1832441205 2.4685670887 + 0.6546494339 3.2386261371 + 0.2368929493 2.5263734099 + 0.1506240301 2.4416117423 + -0.2600122608 2.5524543929 + 0.2186277618 2.5002916081 + 0.2172423546 2.4996377326 + -0.1437803292 2.4384233365 + -0.5874892958 3.1084014128 + 0.2888901286 2.5920544417 + 0.2042391122 2.4831912057 + -0.1368985448 2.4322319620 + 0.1993828921 2.4784807633 + -0.1544068493 2.4444265211 + -0.2964622784 2.6023053039 + -0.5652357205 3.0657570966 + 0.1859391712 2.4699053575 + 0.1692515825 2.4561593995 + 0.7738138595 3.4842086632 + 0.2855813323 2.5891925364 + 0.5609573338 3.0579407154 + -0.1938411628 2.4779457056 + 0.6478259265 3.2384211387 + 0.2310246255 2.5151524346 + -0.2271658235 2.5105051226 + 0.2120962385 2.4927109497 + -0.3182827813 2.6359285329 + -0.6713411525 3.2844901366 + 0.5621895351 3.0620337371 + -0.3777441251 2.7275868943 + 0.4378530074 2.8310658641 + -0.1328024565 2.4259457970 + 0.7574310096 3.4539403764 + -0.4340016471 2.8189710054 + -0.4187077171 2.7981554387 + -0.4177532583 2.7965123116 + -0.4350716244 2.8208566446 + 0.1340519957 2.4267089810 + 0.7588041060 3.4566394473 + -0.4741882634 2.8957645007 + 0.1508781913 2.4415762736 + -0.4743436361 2.8960633125 + 0.1510259009 2.4416718348 diff --git a/transfer_O-H-O.dat b/transfer_O-H-O.dat new file mode 100644 index 0000000..71c4195 --- /dev/null +++ b/transfer_O-H-O.dat @@ -0,0 +1,11 @@ +# q1 [Angstrom] q2 [Angstrom] + -1.0314894571 4.0172475018 + -1.0315493075 4.0168962142 + 1.0547959806 4.8684144363 + 1.1953901701 4.5872260574 + 0.0928604686 2.4449218385 + -1.0016181041 4.6338789839 + 0.1405941895 2.4776340962 + -1.0944785727 4.4481580466 + 1.0263907758 4.0151785500 + 1.0265208548 4.0156502905 diff --git a/w3s3.xyz-old b/w3s3.xyz similarity index 100% rename from w3s3.xyz-old rename to w3s3.xyz diff --git a/w6s14.xyz b/w6s14.xyz-old similarity index 100% rename from w6s14.xyz rename to w6s14.xyz-old From 5def9ca0431b5207baf6151655d5c3133f493b18 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 24 Feb 2021 18:51:37 +1300 Subject: [PATCH 19/26] Stern-Limbach analysis is DONE. We need to thing about how to choose each analysis --- atoms_transfer.py | 8 +- ca/transfer_O-H-O.dat | 70 +++++++++++++++++ ca/w3s1-Ca.xyz | 12 +++ ca/w3s2-Ca.xyz | 12 +++ ca/w3s4-Ca.xyz | 12 +++ ca/w3s6-Ca.xyz | 12 +++ ca/w4s1-Ca.xyz | 15 ++++ ca/w4s10-Ca.xyz | 15 ++++ ca/w4s2-Ca.xyz | 15 ++++ ca/w4s3-Ca.xyz | 15 ++++ ca/w4s4-Ca.xyz | 15 ++++ ca/w4s5-Ca.xyz | 15 ++++ ca/w4s6-Ca.xyz | 15 ++++ ca/w4s7-Ca.xyz | 15 ++++ ca/w4s8-Ca.xyz | 15 ++++ ca/w5s1-Ca.xyz | 18 +++++ ca/w5s10-Ca.xyz | 18 +++++ ca/w5s13-Ca.xyz | 18 +++++ ca/w5s2-Ca.xyz | 18 +++++ ca/w5s3-Ca.xyz | 18 +++++ ca/w5s4-Ca.xyz | 18 +++++ ca/w5s5-Ca.xyz | 18 +++++ ca/w5s7-Ca.xyz | 18 +++++ ca/w5s9-Ca.xyz | 18 +++++ ca/w6s1-Ca.xyz | 21 ++++++ ca/w6s11-Ca.xyz | 21 ++++++ ca/w6s14-Ca.xyz | 21 ++++++ ca/w6s2-Ca.xyz | 21 ++++++ ca/w6s4-Ca.xyz | 21 ++++++ ca/w6s5-Ca.xyz | 21 ++++++ ca/w6s6-Ca.xyz | 21 ++++++ ca/w6s8-Ca.xyz | 21 ++++++ main.py | 2 +- mg/transfer_O-H-O.dat | 85 +++++++++++++++++++++ mg/w3s1-Mg.xyz | 12 +++ mg/w3s3-Mg.xyz | 12 +++ mg/w3s5-Mg.xyz | 12 +++ mg/w3s6-Mg.xyz | 12 +++ mg/w4s1-Mg.xyz | 15 ++++ mg/w4s10-Mg.xyz | 15 ++++ mg/w4s3-Mg.xyz | 15 ++++ mg/w4s4-Mg.xyz | 15 ++++ mg/w4s6-Mg.xyz | 15 ++++ mg/w4s7-Mg.xyz | 15 ++++ mg/w4s9-Mg.xyz | 15 ++++ mg/w5s1-Mg.xyz | 18 +++++ mg/w5s11-Mg.xyz | 18 +++++ mg/w5s13-Mg.xyz | 18 +++++ mg/w5s2-Mg.xyz | 18 +++++ mg/w5s3-Mg.xyz | 18 +++++ mg/w5s5-Mg.xyz | 18 +++++ mg/w5s6-Mg.xyz | 18 +++++ mg/w5s7-Mg.xyz | 18 +++++ mg/w5s8-Mg.xyz | 18 +++++ mg/w6s1-Mg.xyz | 21 ++++++ mg/w6s10-Mg.xyz | 21 ++++++ mg/w6s11-Mg.xyz | 21 ++++++ mg/w6s12-Mg.xyz | 21 ++++++ mg/w6s13-Mg.xyz | 21 ++++++ mg/w6s14-Mg.xyz | 21 ++++++ mg/w6s15-Mg.xyz | 21 ++++++ mg/w6s2-Mg.xyz | 21 ++++++ mg/w6s3-Mg.xyz | 21 ++++++ mg/w6s4-Mg.xyz | 21 ++++++ mg/w6s5-Mg.xyz | 21 ++++++ mg/w6s6-Mg.xyz | 21 ++++++ mg/w6s7-Mg.xyz | 21 ++++++ mg/w6s8-Mg.xyz | 21 ++++++ mg/w6s9-Mg.xyz | 21 ++++++ old_tools/atoms_transfer.py | 12 +++ old_tools/radial_distribution_analisys.py | 92 ++++++++++++----------- transfer_O-H-O.dat | 12 +-- 72 files changed, 1364 insertions(+), 60 deletions(-) create mode 100644 ca/transfer_O-H-O.dat create mode 100644 ca/w3s1-Ca.xyz create mode 100644 ca/w3s2-Ca.xyz create mode 100644 ca/w3s4-Ca.xyz create mode 100644 ca/w3s6-Ca.xyz create mode 100644 ca/w4s1-Ca.xyz create mode 100644 ca/w4s10-Ca.xyz create mode 100644 ca/w4s2-Ca.xyz create mode 100644 ca/w4s3-Ca.xyz create mode 100644 ca/w4s4-Ca.xyz create mode 100644 ca/w4s5-Ca.xyz create mode 100644 ca/w4s6-Ca.xyz create mode 100644 ca/w4s7-Ca.xyz create mode 100644 ca/w4s8-Ca.xyz create mode 100644 ca/w5s1-Ca.xyz create mode 100644 ca/w5s10-Ca.xyz create mode 100644 ca/w5s13-Ca.xyz create mode 100644 ca/w5s2-Ca.xyz create mode 100644 ca/w5s3-Ca.xyz create mode 100644 ca/w5s4-Ca.xyz create mode 100644 ca/w5s5-Ca.xyz create mode 100644 ca/w5s7-Ca.xyz create mode 100644 ca/w5s9-Ca.xyz create mode 100644 ca/w6s1-Ca.xyz create mode 100644 ca/w6s11-Ca.xyz create mode 100644 ca/w6s14-Ca.xyz create mode 100644 ca/w6s2-Ca.xyz create mode 100644 ca/w6s4-Ca.xyz create mode 100644 ca/w6s5-Ca.xyz create mode 100644 ca/w6s6-Ca.xyz create mode 100644 ca/w6s8-Ca.xyz create mode 100644 mg/transfer_O-H-O.dat create mode 100644 mg/w3s1-Mg.xyz create mode 100644 mg/w3s3-Mg.xyz create mode 100644 mg/w3s5-Mg.xyz create mode 100644 mg/w3s6-Mg.xyz create mode 100644 mg/w4s1-Mg.xyz create mode 100644 mg/w4s10-Mg.xyz create mode 100644 mg/w4s3-Mg.xyz create mode 100644 mg/w4s4-Mg.xyz create mode 100644 mg/w4s6-Mg.xyz create mode 100644 mg/w4s7-Mg.xyz create mode 100644 mg/w4s9-Mg.xyz create mode 100644 mg/w5s1-Mg.xyz create mode 100644 mg/w5s11-Mg.xyz create mode 100644 mg/w5s13-Mg.xyz create mode 100644 mg/w5s2-Mg.xyz create mode 100644 mg/w5s3-Mg.xyz create mode 100644 mg/w5s5-Mg.xyz create mode 100644 mg/w5s6-Mg.xyz create mode 100644 mg/w5s7-Mg.xyz create mode 100644 mg/w5s8-Mg.xyz create mode 100644 mg/w6s1-Mg.xyz create mode 100644 mg/w6s10-Mg.xyz create mode 100644 mg/w6s11-Mg.xyz create mode 100644 mg/w6s12-Mg.xyz create mode 100644 mg/w6s13-Mg.xyz create mode 100644 mg/w6s14-Mg.xyz create mode 100644 mg/w6s15-Mg.xyz create mode 100644 mg/w6s2-Mg.xyz create mode 100644 mg/w6s3-Mg.xyz create mode 100644 mg/w6s4-Mg.xyz create mode 100644 mg/w6s5-Mg.xyz create mode 100644 mg/w6s6-Mg.xyz create mode 100644 mg/w6s7-Mg.xyz create mode 100644 mg/w6s8-Mg.xyz create mode 100644 mg/w6s9-Mg.xyz diff --git a/atoms_transfer.py b/atoms_transfer.py index c43bbac..7d13081 100644 --- a/atoms_transfer.py +++ b/atoms_transfer.py @@ -59,13 +59,11 @@ def atom_transfer(index_dict, input_list, distances_dict): r2 = distances_df.iloc[pair[1], pair[2]] # - atoms transfer analysis compute q1 = 0.5 * (r1 - r2) and q2 = r1 + r2 - q1 = 0.5 * (r1 - r2) + q1 = 0.5 * (r2 - r1) q2 = r1 + r2 - if q2 > 3.4: - print(xyz, [x+1 for x in pair], q2) - print(r1, r2) - print() + if r2 > 2.0: + continue if q2 < 3.5: natural_bond_coordinates.append((q1, q2)) diff --git a/ca/transfer_O-H-O.dat b/ca/transfer_O-H-O.dat new file mode 100644 index 0000000..058fd7d --- /dev/null +++ b/ca/transfer_O-H-O.dat @@ -0,0 +1,70 @@ +# q1 [Angstrom] q2 [Angstrom] + -0.4107449087 2.7900463260 + 0.4107486827 2.7900543970 + 0.2529334599 2.5425280117 + -0.2801673596 2.5764928551 + -0.2801583503 2.5764815319 + 0.4234789260 2.8096904625 + 0.4233994097 2.8095467340 + -0.2773706667 2.5714364635 + -0.2666519092 2.5583331291 + 0.2666521271 2.5583337570 + -0.2667333801 2.5579940852 + 0.2668012962 2.5580872562 + -0.3058632336 2.6096714675 + -0.3058587508 2.6096640549 + -0.3461529931 2.6842212960 + -0.3461924698 2.6842898162 + 0.3044596634 2.6106376584 + -0.2467566367 2.5368730605 + -0.2467081536 2.5368070026 + -0.4731227403 2.8931508158 + 0.4731710167 2.8932336705 + -0.4306773018 2.8194771132 + -0.4306508642 2.8194309563 + 0.4284991092 2.8172867162 + 0.4274179518 2.8152469828 + -0.2862603990 2.5825197995 + 0.4065442779 2.7788035664 + 0.4904338660 2.9275399284 + -0.4065610983 2.7788345643 + -0.4903986281 2.9274734709 + 0.2892823974 2.5863261007 + -0.2892773752 2.5863194042 + 0.5187448109 2.9810551773 + 0.3905332152 2.7509307090 + -0.3013471495 2.6006385187 + -0.3165237165 2.6270838432 + 0.3605412848 2.7043316333 + 0.3605423562 2.7043410388 + -0.3241805352 2.6379808770 + 0.3138579465 2.6328092644 + 0.4486830351 2.8553939413 + -0.2945235832 2.5911066472 + -0.4133826556 2.7874083921 + 0.2288006390 2.5164878282 + -0.3571803697 2.6871056030 + 0.4133821700 2.7874078652 + -0.2288346942 2.5165243394 + -0.4338446139 2.8216564543 + -0.4392226993 2.8320482946 + -0.3073284311 2.6102392917 + -0.4349157088 2.8256074058 + 0.4352472584 2.8263345535 + 0.3215675461 2.6286185978 + -0.5087788560 2.9594212074 + 0.4044469169 2.7720542816 + 0.3069175572 2.6094109075 + -0.3058852992 2.6082973092 + 0.3097839825 2.6118210110 + -0.2962859048 2.5953954640 + -0.5166831470 2.9757449786 + -0.3986845106 2.7636058487 + -0.3234441279 2.6367099595 + 0.3682750499 2.7153183255 + 0.3682823128 2.7153237094 + 0.2932157046 2.5912791144 + 0.3156049963 2.6197151102 + 0.3344741594 2.6527397507 + 0.4489733053 2.8532988530 + 0.3342419694 2.6611590913 diff --git a/ca/w3s1-Ca.xyz b/ca/w3s1-Ca.xyz new file mode 100644 index 0000000..1c6ee31 --- /dev/null +++ b/ca/w3s1-Ca.xyz @@ -0,0 +1,12 @@ + 10 + DOI10.1007/s00894-012-1716-5 +H -2.461211000 -1.696379000 0.483640000 +O -1.621948000 -1.673376000 0.000368000 +H -1.619352000 -2.513212000 -0.482446000 +H -1.365120000 2.658975000 -0.485576000 +O -0.638678000 2.241064000 0.000302000 +H -0.241830000 2.978954000 0.486585000 +H 2.986426000 -0.143394000 -0.480839000 +O 2.260419000 -0.567488000 0.000304000 +H 2.700185000 -1.283934000 0.481709000 +Ca 0.000128000 -0.000130000 -0.000543000 diff --git a/ca/w3s2-Ca.xyz b/ca/w3s2-Ca.xyz new file mode 100644 index 0000000..3e2a2f0 --- /dev/null +++ b/ca/w3s2-Ca.xyz @@ -0,0 +1,12 @@ + 10 + DOI10.1007/s00894-012-1716-5 +H 0.195500000 -2.501678000 -0.000085000 +O 0.150483000 -1.535545000 -0.000026000 +H 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ffa3391..7d6cd4a 100755 --- a/main.py +++ b/main.py @@ -83,7 +83,7 @@ # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ # - grid to do a histogram analysis, rmin, rmax and bin width - grid = (0.6, 2.6, 0.05) + grid = (0.5, 2.0, 0.05) # - number of bins for the accurences rmin, rmax, dr = grid diff --git a/mg/transfer_O-H-O.dat b/mg/transfer_O-H-O.dat new file mode 100644 index 0000000..af4892a --- /dev/null +++ b/mg/transfer_O-H-O.dat @@ -0,0 +1,85 @@ +# q1 [Angstrom] q2 [Angstrom] + 0.1518868065 2.4457501866 + -0.1247715443 2.4232311071 + -0.3050077103 2.6215260798 + 0.2175119543 2.5022997779 + 0.2175104798 2.5022973031 + 0.4120036226 2.7944336476 + 0.4126540005 2.7955961423 + -0.2195002983 2.5031471719 + 0.1821232582 2.4680321272 + 0.1821305712 2.4680383792 + 0.2492919759 2.5355144948 + 0.2493251530 2.5355508064 + -0.1827918901 2.4648009770 + -0.2151355758 2.5074758123 + 0.1785684421 2.4674676144 + 0.1785385289 2.4674413125 + 0.4594653430 2.8708599259 + -0.4594663386 2.8708583276 + 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-1.339678000 1.705610000 1.695866000 +O -1.396716000 1.022495000 1.017024000 +H -2.346166000 0.849733000 0.845376000 +H -1.339299000 -1.705537000 -1.695949000 +O -1.396501000 -1.022451000 -1.017093000 +H -2.345989000 -0.849911000 -0.845458000 +Mg 0.000000000 0.000125000 0.000021000 diff --git a/mg/w6s4-Mg.xyz b/mg/w6s4-Mg.xyz new file mode 100644 index 0000000..d0060d8 --- /dev/null +++ b/mg/w6s4-Mg.xyz @@ -0,0 +1,21 @@ + 19 + DOI10.1007/s00894-012-1716-5 +H -2.015498000 0.335864000 1.840426000 +O -1.742954000 0.114493000 0.942340000 +H -2.457593000 -0.496693000 0.571865000 +H 1.948484000 1.177088000 1.892109000 +O 1.666486000 0.631493000 1.148295000 +H 2.391550000 0.002606000 0.947712000 +H -4.338218000 -1.099505000 -0.433003000 +O -3.482642000 -1.432685000 -0.109784000 +H -3.649066000 -2.336472000 0.210719000 +H 1.633994000 -1.204728000 -0.984772000 +O 0.748767000 -0.830789000 -1.177807000 +H 0.414049000 -1.258893000 -1.974627000 +H 3.369247000 -2.169214000 0.434912000 +O 3.183572000 -1.325156000 -0.018746000 +H 4.011091000 -1.099537000 -0.484807000 +H 0.231563000 2.866336000 -1.372789000 +O -0.377987000 2.326793000 -0.852125000 +H -1.213491000 2.812071000 -0.841766000 +Mg -0.024004000 0.549824000 0.061387000 diff --git a/mg/w6s5-Mg.xyz b/mg/w6s5-Mg.xyz new file mode 100644 index 0000000..2b63c2e --- /dev/null +++ b/mg/w6s5-Mg.xyz @@ -0,0 +1,21 @@ + 19 + DOI10.1007/s00894-012-1716-5 +H 3.397022000 -2.365666000 0.475467000 +O 2.814285000 -2.041403000 -0.220257000 +H 3.252213000 -2.282311000 -1.044179000 +H 1.829170000 -0.822763000 -0.055061000 +O 1.133982000 -0.108821000 0.054797000 +H 1.579467000 0.754271000 0.063367000 +H -0.976854000 -1.574263000 2.346430000 +O -1.504813000 -1.299962000 1.584458000 +H -2.404860000 -1.597286000 1.773335000 +H 1.726296000 3.238871000 0.823724000 +O 1.380899000 2.760469000 0.057907000 +H 1.747493000 3.241821000 -0.696096000 +H -0.319426000 2.366971000 0.028834000 +O -1.125223000 1.798641000 0.014319000 +H -1.893022000 2.370379000 0.130113000 +H -2.229536000 -0.467326000 -2.281750000 +O -1.898575000 -0.957760000 -1.517092000 +H -2.100878000 -1.885343000 -1.698616000 +Mg -0.834294000 -0.182223000 0.028448000 diff --git a/mg/w6s6-Mg.xyz b/mg/w6s6-Mg.xyz new file mode 100644 index 0000000..6b81685 --- /dev/null +++ b/mg/w6s6-Mg.xyz @@ -0,0 +1,21 @@ + 19 + DOI10.1007/s00894-012-1716-5 +H 3.288285000 -2.096476000 -0.375105000 +O 2.430324000 -2.343966000 -0.012351000 +H 2.549966000 -3.240148000 0.322251000 +H -1.554336000 -0.180187000 2.611671000 +O -1.391282000 -0.696557000 1.811162000 +H -1.420554000 -1.621797000 2.088232000 +H -0.612850000 2.653467000 0.203121000 +O -0.116186000 1.832324000 0.110340000 +H 0.856742000 2.097385000 0.075380000 +H 1.082253000 -1.807565000 -0.567802000 +O 0.199011000 -1.430499000 -0.874976000 +H -0.003810000 -1.867948000 -1.710037000 +H 2.878220000 2.715933000 0.779652000 +O 2.373835000 2.423217000 0.011876000 +H 2.779504000 2.871403000 -0.739229000 +H -3.488327000 -0.182499000 -0.766654000 +O -2.638217000 0.202044000 -1.018973000 +H -2.812649000 0.706124000 -1.825005000 +Mg -0.866861000 0.004984000 -0.026091000 diff --git a/mg/w6s7-Mg.xyz b/mg/w6s7-Mg.xyz new file mode 100644 index 0000000..57965f2 --- /dev/null +++ b/mg/w6s7-Mg.xyz @@ -0,0 +1,21 @@ + 19 + DOI10.1007/s00894-012-1716-5 +H -4.762242000 1.050290000 0.414868000 +O -4.196209000 0.643046000 -0.249514000 +H -4.756181000 0.557378000 -1.028458000 +H 3.804220000 -0.920025000 0.557747000 +O 2.959358000 -1.113400000 0.129163000 +H 3.019658000 -2.036784000 -0.152292000 +H -0.014701000 -0.965321000 -2.203308000 +O 0.000990000 -0.770222000 -1.259362000 +H -0.909289000 -0.920969000 -0.893381000 +H -0.927518000 -0.183836000 1.255668000 +O -0.023982000 0.170295000 1.463246000 +H 0.014771000 0.370174000 2.405566000 +H -2.501155000 -1.739760000 0.568862000 +O -2.138826000 -0.890358000 0.284927000 +H -2.940719000 -0.329455000 0.089002000 +H 2.867831000 2.132795000 -0.896823000 +O 2.100743000 1.897755000 -0.357253000 +H 1.719850000 2.739398000 -0.071036000 +Mg 1.314073000 0.062433000 -0.011339000 diff --git a/mg/w6s8-Mg.xyz b/mg/w6s8-Mg.xyz new file mode 100644 index 0000000..55afa33 --- /dev/null +++ b/mg/w6s8-Mg.xyz @@ -0,0 +1,21 @@ + 19 + DOI10.1007/s00894-012-1716-5 +H -3.088526000 3.148801000 -0.765388000 +O -2.670859000 2.739154000 0.000856000 +H -3.088636000 3.148337000 0.767285000 +H 1.983969000 2.051678000 -0.002376000 +O 1.932045000 1.087632000 -0.001228000 +H 2.892961000 0.745101000 -0.000640000 +H -2.239024000 -0.281528000 -0.001982000 +O -1.585012000 0.435925000 -0.000772000 +H -2.072465000 1.321232000 -0.000096000 +H -0.706051000 -2.364529000 0.000877000 +O 0.205511000 -1.978307000 0.001068000 +H 0.845694000 -2.700090000 0.001838000 +H 4.843992000 0.126260000 0.767543000 +O 4.259337000 0.107638000 0.000396000 +H 4.844279000 0.124246000 -0.766579000 +H -2.874024000 -2.751944000 0.759922000 +O -2.421767000 -2.361786000 -0.000613000 +H -2.872689000 -2.753875000 -0.760949000 +Mg 0.314707000 -0.004645000 0.000240000 diff --git a/mg/w6s9-Mg.xyz b/mg/w6s9-Mg.xyz new file mode 100644 index 0000000..71942fe --- /dev/null +++ b/mg/w6s9-Mg.xyz @@ -0,0 +1,21 @@ + 19 + DOI10.1007/s00894-012-1716-5 +H 4.279188000 -0.194491000 0.803159000 +O 3.692288000 -0.214305000 0.023667000 +H 4.294546000 -0.181379000 -0.743748000 +H -2.608326000 -0.537599000 -0.000580000 +O -1.730561000 -0.028338000 -0.014269000 +H -1.916479000 0.926184000 -0.012851000 +H -1.226545000 3.325701000 -0.772851000 +O -1.015893000 2.765961000 -0.002315000 +H -1.236108000 3.318968000 0.770780000 +H 1.697156000 -2.793048000 -0.025462000 +O 1.613446000 -1.831543000 -0.016005000 +H 2.521632000 -1.427623000 -0.001197000 +H 0.641190000 2.017115000 0.004592000 +O 1.131501000 1.168553000 0.001502000 +H 2.089374000 1.305943000 0.012858000 +H -4.422019000 -1.523833000 0.809474000 +O -3.863359000 -1.400710000 0.022376000 +H -4.436934000 -1.541358000 -0.750783000 +Mg 0.141995000 -0.530961000 -0.017754000 diff --git a/old_tools/atoms_transfer.py b/old_tools/atoms_transfer.py index f865f70..b25ffda 100644 --- a/old_tools/atoms_transfer.py +++ b/old_tools/atoms_transfer.py @@ -135,6 +135,18 @@ def atom_transfer(transfer_list, header_distance_matrix, data_xyz, distance_matr q1 = 0.5 * (r1 - r2) q2 = r1 + r2 + if q1 > -0.00001 and q1 < 0.00001: + pass + # print(file_xyz) + # print(coordinates_first) + # print(coordinates_central) + # print(coordinates_second) + # print(r1, r2) + + # print(q1, q2) + print(r1, r2) + # print() + natural_bond_coordinates.append((q1, q2)) return natural_bond_coordinates diff --git a/old_tools/radial_distribution_analisys.py b/old_tools/radial_distribution_analisys.py index 828f334..3dc7151 100755 --- a/old_tools/radial_distribution_analisys.py +++ b/old_tools/radial_distribution_analisys.py @@ -640,17 +640,17 @@ # print() # -------------------------------------------------------------------- - # atom transfer according to Stern-limbach model + # - atom transfer according to Stern-limbach model - # transfer_list = ["O", "H", "O"] + transfer_list = ["O", "H", "O"] - # import atoms_transfer as transfer + import atoms_transfer as transfer - # pairs_q1_q2 = transfer.atom_transfer( - # transfer_list, header_distance_matrix, data_xyz, distance_matrix) + pairs_q1_q2 = transfer.atom_transfer( + transfer_list, header_distance_matrix, data_xyz, distance_matrix) - # for pair in pairs_q1_q2: - # natural_bond_coordinates.append(pair) + for pair in pairs_q1_q2: + natural_bond_coordinates.append(pair) # -------------------------------------------------------------------- @@ -666,54 +666,58 @@ # --------------------------------------------------------------------------------------- # - bond angle based on the previous grid for the RDA -# total_transfer = len(natural_bond_coordinates) +total_transfer = len(natural_bond_coordinates) -# triplets = '-'.join(transfer_list) -# transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' +triplets = '-'.join(transfer_list) +transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' -# if total_transfer > 0: +if total_transfer > 0: -# print(f'') -# print( -# f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') -# print( -# f'Transfer of atoms {transfer_list[1]} ' + -# f'between {transfer_list[0]} and {transfer_list[2]}, ' + -# f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + -# f'r1: distance[{transfer_list[0]}{transfer_list[1]}] and r2: distance[{transfer_list[1]}{transfer_list[2]}]') -# print(f'') + print(f'') + print( + f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') + print( + f'Transfer of atoms {transfer_list[1]} ' + + f'between {transfer_list[0]} and {transfer_list[2]}, ' + + f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + + f'r1: distance[{transfer_list[0]}{transfer_list[1]}] and r2: distance[{transfer_list[1]}{transfer_list[2]}]') + print(f'') -# np.savetxt(transfer_name, natural_bond_coordinates, -# delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', -# fmt='%15.10f %15.10f') -# else: -# print(f'\n*** Warning ***') -# print(f'No distance (q1, q2) found for {triplets} in XYZ files\n') + np.savetxt(transfer_name, natural_bond_coordinates, + delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', + fmt='%15.10f %15.10f') +else: + print(f'\n*** Warning ***') + print(f'No distance (q1, q2) found for {triplets} in XYZ files\n') -# # --------------------------------------------------------------------------- -# # - Stern-Limbach plot -# fig = plt.figure(figsize=(10, 8)) # inches WxH -# # , fontweight='bold') -# fig.suptitle(f'Stern-Limbach for {transfer_list[0]}-{transfer_list[1]}---{transfer_list[2]}', fontsize=20) +# --------------------------------------------------------------------------- +# - Stern-Limbach plot +fig = plt.figure(figsize=(10, 8)) # inches WxH +# , fontweight='bold') +fig.suptitle(f'Stern-Limbach for {transfer_list[0]}-{transfer_list[1]}---{transfer_list[2]}', fontsize=20) -# ax1 = plt.subplot(111) -# ax1.grid() +ax1 = plt.subplot(111) +ax1.grid() -# # - legends for the main plot -# plt.xlabel('q1=(r1-r2)/2 [Angstrom]', fontsize=18) # , fontweight='bold') -# plt.ylabel('q2=r1+r2 [Angstrom]', fontsize=18) # , fontweight='bold') +# - legends for the main plot +plt.xlabel('q1=(r1-r2)/2 [Angstrom]', fontsize=18) # , fontweight='bold') +plt.ylabel('q2=r1+r2 [Angstrom]', fontsize=18) # , fontweight='bold') -# # - loading files to read and plot them -# x, y = [], [] -# for q1, q2 in natural_bond_coordinates: -# x.append(q1) -# y.append(q2) +# - loading files to read and plot them +x, y = [], [] +for q1, q2 in natural_bond_coordinates: + x.append(q1) + y.append(q2) + + if q1 > -0.00001 and q1 < 0.00001: + print(file_xyz) + # print(q1, q2) -# ax1.plot(x, y, 'o', label='Transfer %s--%s-----%s' % -# (transfer_list[0], transfer_list[1], transfer_list[2])) +ax1.plot(x, y, 'o', label='Transfer %s--%s-----%s' % + (transfer_list[0], transfer_list[1], transfer_list[2])) -# ax1.xaxis.set_major_locator(plt.MaxNLocator(12)) +ax1.xaxis.set_major_locator(plt.MaxNLocator(12)) # # ----------------------------------------------------------- # # - Ending the plot diff --git a/transfer_O-H-O.dat b/transfer_O-H-O.dat index 71c4195..8d433e5 100644 --- a/transfer_O-H-O.dat +++ b/transfer_O-H-O.dat @@ -1,11 +1,3 @@ # q1 [Angstrom] q2 [Angstrom] - -1.0314894571 4.0172475018 - -1.0315493075 4.0168962142 - 1.0547959806 4.8684144363 - 1.1953901701 4.5872260574 - 0.0928604686 2.4449218385 - -1.0016181041 4.6338789839 - 0.1405941895 2.4776340962 - -1.0944785727 4.4481580466 - 1.0263907758 4.0151785500 - 1.0265208548 4.0156502905 + 0.1821232582 2.4680321272 + 0.1821305712 2.4680383792 From 1ef79d3ce66b45b754992c46c5e501590c587d48 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 24 Feb 2021 23:52:59 +1300 Subject: [PATCH 20/26] function to plot a Stern-Limbach analysis --- atoms_transfer.py | 23 ++---- main.py | 106 ++++++++----------------- mg/transfer_O-H-O.dat | 174 ++++++++++++++++++++++-------------------- plot_stern-limbach.py | 131 +++++++++++++++++++++++++++++++ 4 files changed, 257 insertions(+), 177 deletions(-) create mode 100644 plot_stern-limbach.py diff --git a/atoms_transfer.py b/atoms_transfer.py index 7d13081..0f2ef9f 100644 --- a/atoms_transfer.py +++ b/atoms_transfer.py @@ -38,12 +38,7 @@ def atom_transfer(index_dict, input_list, distances_dict): Returns: natural_bond_coordinates [(q1, q2) type: floats]: list of tuples q1, q2 (floats) """ - - max_distance = 2.0 - min_distance = 0.5 - - # last_result = {} - natural_bond_coordinates = [] + q1_q2_coordinates = [] for xyz in index_dict: indexes = index_dict[xyz] @@ -52,23 +47,15 @@ def atom_transfer(index_dict, input_list, distances_dict): # - distances matrix (no atoms or labels) distances_df = distances_df.loc[:, distances_df.columns != 'atoms'] - # natural_bond_coordinates = [] - for pair in indexes: r1 = distances_df.iloc[pair[0], pair[1]] r2 = distances_df.iloc[pair[1], pair[2]] # - atoms transfer analysis compute q1 = 0.5 * (r1 - r2) and q2 = r1 + r2 - q1 = 0.5 * (r2 - r1) + # q1 = np.abs(0.5 * (r2 - r1)) + q1 = (0.5 * (r1 - r2)) q2 = r1 + r2 - if r2 > 2.0: - continue - - if q2 < 3.5: - natural_bond_coordinates.append((q1, q2)) - - # last_result[xyz] = natural_bond_coordinates - last_result = natural_bond_coordinates + q1_q2_coordinates.append((q1, q2)) - return last_result + return q1_q2_coordinates diff --git a/main.py b/main.py index 7d6cd4a..7dc193d 100755 --- a/main.py +++ b/main.py @@ -83,7 +83,7 @@ # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ # - grid to do a histogram analysis, rmin, rmax and bin width - grid = (0.5, 2.0, 0.05) + grid = (0.6, 2.5, 0.05) # - number of bins for the accurences rmin, rmax, dr = grid @@ -103,81 +103,9 @@ # - getting atoms list to compute distance, angle or dihedral import atoms_index_list - index_dict = atoms_index_list.atoms_index_dict( - distances_dict, input_list, grid) - - # - Stern-Limbach analisys for atom tranfers - if len(input_list) == 3: - - import atoms_transfer as transfer - - transfer_list = list(input_list) - - natural_bond_coordinates = transfer.atom_transfer( - index_dict, input_list, distances_dict) - - triplets = '-'.join(transfer_list) - transfer_name = 'transfer_' + '-'.join(transfer_list) + '.dat' - - print(f'') - print( - f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') - print( - f'Transfer of atoms {transfer_list[1]} ' + - f'between {transfer_list[0]} and {transfer_list[2]}, ' + - f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + - f'r1: distance[{transfer_list[0]}{transfer_list[1]}] and r2: distance[{transfer_list[1]}{transfer_list[2]}]') - print(f'') - - np.savetxt(transfer_name, natural_bond_coordinates, - delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', - fmt='%15.10f %15.10f') - - # --------------------------------------------------------------------------- - import matplotlib.pyplot as plt # - plotting tools - # - Stern-Limbach plot - fig = plt.figure(figsize=(10, 8)) # inches WxH - # , fontweight='bold') - fig.suptitle(f'Stern-Limbach for {transfer_list[0]}-{transfer_list[1]}---{transfer_list[2]}', fontsize=20) - - ax1 = plt.subplot(111) - ax1.grid() - - # - legends for the main plot - # , fontweight='bold') - plt.xlabel('q1=(r1-r2)/2 [Angstrom]', fontsize=18) - plt.ylabel('q2=r1+r2 [Angstrom]', fontsize=18) # , fontweight='bold') - - # - loading files to read and plot them - x, y = [], [] - for q1, q2 in natural_bond_coordinates: - x.append(q1) - y.append(q2) - - ax1.plot(x, y, 'o', label='Transfer %s--%s-----%s' % - (transfer_list[0], transfer_list[1], transfer_list[2])) - - ax1.xaxis.set_major_locator(plt.MaxNLocator(12)) - - # ----------------------------------------------------------- - # - Ending the plot - - plt.legend(loc=0) - # Put a legend below current axis - # plt.legend(loc='lower center', bbox_to_anchor=(1.32, 0.6, 0.0, 0.0), - # fancybox=True, shadow=True, ncol=1, fontsize=11) - - # - Shrink current axis's height by 10% on the bottom - # box = ax1.get_position() - # ax1.set_position([box.x0, box.y0, box.width * 0.7, box.height]) - - # --------------------------------------------------------------------------------------------------------- - # - ENDING the plots - plt.show() - - # @@@@@@@@@@@@@@@@@@@@@ - exit() + index_dict = atoms_index_list.atoms_index_dict(distances_dict, input_list, grid) + # ----------------------------------------------------------- # - histogram analysis import histogram if len(input_list) == 2: @@ -220,6 +148,34 @@ % sum(histogram), fmt='%.6f %28i') + #------------------------------------------------ + # - Stern-Limbach analisys for atom tranfers + + import atoms_transfer as transfer + + input_list = list(input_list) + + natural_bond_coordinates = transfer.atom_transfer( + index_dict, input_list, distances_dict) + + triplets = '-'.join(input_list) + transfer_name = 'transfer_' + '-'.join(input_list) + '.dat' + + print(f'') + print( + f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') + print( + f'Transfer of atoms {input_list[1]} ' + + f'between {input_list[0]} and {input_list[2]}, ' + + f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + + f'r1: distance[{input_list[0]}{input_list[1]}] and r2: distance[{input_list[1]}{input_list[2]}]') + print(f'') + + np.savetxt(transfer_name, natural_bond_coordinates, + delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', + fmt='%15.10f %15.10f') + + elif len(input_list) == 4: # - dihedral analysis; i.e., input_list = [A, B, C, D] diff --git a/mg/transfer_O-H-O.dat b/mg/transfer_O-H-O.dat index af4892a..c636952 100644 --- a/mg/transfer_O-H-O.dat +++ b/mg/transfer_O-H-O.dat @@ -1,85 +1,91 @@ # q1 [Angstrom] q2 [Angstrom] - 0.1518868065 2.4457501866 - -0.1247715443 2.4232311071 - -0.3050077103 2.6215260798 - 0.2175119543 2.5022997779 - 0.2175104798 2.5022973031 - 0.4120036226 2.7944336476 - 0.4126540005 2.7955961423 - -0.2195002983 2.5031471719 - 0.1821232582 2.4680321272 - 0.1821305712 2.4680383792 - 0.2492919759 2.5355144948 - 0.2493251530 2.5355508064 - -0.1827918901 2.4648009770 - -0.2151355758 2.5074758123 - 0.1785684421 2.4674676144 - 0.1785385289 2.4674413125 - 0.4594653430 2.8708599259 - -0.4594663386 2.8708583276 - -0.4189277285 2.8016468503 - -0.4189327938 2.8016546425 - 0.2281887889 2.5114362276 - 0.4173532189 2.8016985836 - 0.4151060118 2.7976970004 - -0.2335741904 2.5168793607 - 0.2335786324 2.5168844524 - -0.2253893337 2.5080624841 - 0.4161353273 2.7991384783 - 0.4163270959 2.7994785480 - -0.3407237137 2.6718626760 - -0.2505609077 2.5341713615 - -0.2808346244 2.5724645419 - -0.0300087811 2.3914608452 - 0.2076964668 2.4875808541 - 0.1689387783 2.4626354130 - 0.2125724786 2.4947061010 - 0.3945859538 2.7578612132 - -0.1544001276 2.4485132358 - 0.3425800127 2.6652114343 - -0.3947186502 2.7580821112 - 0.1546135016 2.4486707862 - 0.4209888655 2.7994445888 - 0.4267387548 2.8107314300 - -0.4248133339 2.8099887423 - -0.4247515678 2.8098788725 - -0.4247612596 2.8098949807 - -0.4248058432 2.8099750067 - 0.2678673544 2.5571292299 - 0.4213641958 2.8037997342 - 0.4249185956 2.8101634176 - -0.2865836090 2.5782291272 - -0.3796712172 2.7316694654 - -0.2726341932 2.5618507083 - 0.2719969044 2.5619813494 - -0.3128747164 2.6217766516 - 0.3553269653 2.6958739267 - 0.3565528061 2.6979226764 - -0.2641928591 2.5496520227 - 0.2438101140 2.5279019642 - 0.3628562002 2.7057252788 - -0.3460543868 2.6802460464 - 0.2542290849 2.5382419515 - -0.4192041451 2.7984816488 - -0.3200008050 2.6399118857 - 0.2436436656 2.5270983199 - 0.2393926974 2.5241191873 - 0.3062038606 2.6124924714 - -0.3498730058 2.6896082854 - -0.3502001724 2.6901409604 - -0.2342309137 2.5169591386 - -0.2336983064 2.5164257637 - -0.3056382451 2.6117519302 - 0.3494073858 2.6889829919 - -0.3493061560 2.6888034087 - 0.4432941335 2.8364702108 - -0.2261069620 2.5067899043 - 0.4432785542 2.8364429683 - -0.2261358550 2.5068183565 - -0.2691216448 2.5551149934 - -0.3175988953 2.6283349858 - -0.4878677459 2.9289213204 - -0.2869267459 2.5953134410 - 0.2773741880 2.5661394892 - 0.2779403392 2.5668859840 - 0.2153261263 2.5028140119 + -0.1518868065 2.4457501866 + 0.1247715443 2.4232311071 + 0.3050077103 2.6215260798 + -0.2175119543 2.5022997779 + -0.2175104798 2.5022973031 + -0.4120036226 2.7944336476 + -0.4126540005 2.7955961423 + 0.2195002983 2.5031471719 + -0.1821232582 2.4680321272 + -0.1821305712 2.4680383792 + -0.2492919759 2.5355144948 + -0.2493251530 2.5355508064 + 0.1827918901 2.4648009770 + 0.2151355758 2.5074758123 + -0.1785684421 2.4674676144 + -0.1785385289 2.4674413125 + -0.4594653430 2.8708599259 + 0.4594663386 2.8708583276 + 0.4189277285 2.8016468503 + 0.4189327938 2.8016546425 + -0.2281887889 2.5114362276 + -0.4173532189 2.8016985836 + -0.4151060118 2.7976970004 + 0.2335741904 2.5168793607 + -0.2335786324 2.5168844524 + 0.2253893337 2.5080624841 + -0.4161353273 2.7991384783 + -0.4163270959 2.7994785480 + 0.6038198013 3.1482322168 + 0.3407237137 2.6718626760 + 0.2505609077 2.5341713615 + 0.2808346244 2.5724645419 + 0.0300087811 2.3914608452 + -0.2076964668 2.4875808541 + -0.1689387783 2.4626354130 + -0.2125724786 2.4947061010 + -0.3945859538 2.7578612132 + 0.1544001276 2.4485132358 + -0.3425800127 2.6652114343 + 0.3947186502 2.7580821112 + -0.1546135016 2.4486707862 + -0.4209888655 2.7994445888 + -0.4267387548 2.8107314300 + 0.4248133339 2.8099887423 + 0.4247515678 2.8098788725 + 0.4247612596 2.8098949807 + 0.4248058432 2.8099750067 + -0.2678673544 2.5571292299 + -0.4213641958 2.8037997342 + -0.4249185956 2.8101634176 + 0.2865836090 2.5782291272 + -0.5223452870 2.9873260319 + 0.3796712172 2.7316694654 + 0.2726341932 2.5618507083 + -0.2719969044 2.5619813494 + 0.3128747164 2.6217766516 + -0.3553269653 2.6958739267 + -0.3565528061 2.6979226764 + 0.2641928591 2.5496520227 + -0.2438101140 2.5279019642 + -0.5587298590 3.0590796268 + -0.3628562002 2.7057252788 + 0.3460543868 2.6802460464 + 0.6207331882 3.1769514886 + -0.2542290849 2.5382419515 + -0.5379700293 3.0208614061 + 0.4192041451 2.7984816488 + 0.3200008050 2.6399118857 + 0.5726924222 3.0970695649 + -0.2436436656 2.5270983199 + -0.2393926974 2.5241191873 + -0.3062038606 2.6124924714 + 0.3498730058 2.6896082854 + 0.3502001724 2.6901409604 + 0.2342309137 2.5169591386 + 0.2336983064 2.5164257637 + 0.3056382451 2.6117519302 + -0.3494073858 2.6889829919 + 0.3493061560 2.6888034087 + -0.4432941335 2.8364702108 + 0.2261069620 2.5067899043 + -0.4432785542 2.8364429683 + 0.2261358550 2.5068183565 + 0.2691216448 2.5551149934 + 0.3175988953 2.6283349858 + 0.4878677459 2.9289213204 + 0.2869267459 2.5953134410 + -0.2773741880 2.5661394892 + -0.2779403392 2.5668859840 + -0.2153261263 2.5028140119 diff --git a/plot_stern-limbach.py b/plot_stern-limbach.py new file mode 100644 index 0000000..54116e9 --- /dev/null +++ b/plot_stern-limbach.py @@ -0,0 +1,131 @@ +#!/usr/bin/python3.8 + +# --------------------------------------------------------------------------------------------------------- +# ------ moules +# --------------------------------------------------------------------------------------------------------- +import matplotlib.pyplot as plt +import matplotlib.ticker as plticker # - ticks +import numpy as np +import sys # to get System-specific parameters +import os # contains some useful functions on pathnames +import glob # - Unix style pathname pattern expansion +from scipy.interpolate import make_interp_spline, BSpline # - to smooth out your data + +# --------------------------------------------------------------------------------------------------------- +# ------ body +# --------------------------------------------------------------------------------------------------------- +print(f'\nPlotting Radial Distribution Analisys (RDA)\n') + +# ----------------------------------------------------------- +# - working directory +print(f"\nCurrent working directory: {os.getcwd()}") + +##### if uncomment the section to change the working dir, must change +##### len(sys.argv) < 3 +##### input_arguments = + +# if len(sys.argv) <= 1: +# tmp_dir = input(f'\nDirectory (whit the XYZ files) to make the RDA [default: empty]: ') +# tmp_dir = tmp_dir.strip() + +# if tmp_dir == '.' or len(tmp_dir) < 1: +# working_dir = os.getcwd() +# else: +# working_dir = os.getcwd() + '/' + tmp_dir +# else: +# working_dir = os.getcwd() + '/' + sys.argv[1] + +# print(f'\nWorking directiry: {working_dir}') + +# # Check if New path exists +# if os.path.exists(working_dir) : +# # Change the current working Directory +# os.chdir(working_dir) +# else: +# print(f'\n*** ERROR ***') +# exit(f"Can't change the Working Directory, {working_dir} doesn't exist") +# ----------------------------------------------------------- +# - RDA files to plot +rda_files = [] +if len(sys.argv) < 2: + input_files = input(f"List of files to plot RDA, **separated by space** [Default: all '.dat']: ") + + # - by default reading elements for the first XYZ file + if len(input_files.split()) < 1: + for file_rda in glob.glob('*.dat'): + rda_files.append(file_rda) + else: + rda_files = input_files.split() +else: + input_arguments = 1 + while input_arguments < len(sys.argv): + rda_files.append(sys.argv[input_arguments]) + input_arguments += 1 + +# - checking if there is any file to plot +if len(rda_files) > 0: + # print(f'\nList of files:\n\n{rda_files}\n') + print(f'\nList of files:\n') + print('\n'.join(rda_files)) + for file_rda in rda_files: + if not os.path.exists(file_rda): + exit(f'\n*** Warinnig ***\n file {file_rda} does not exits \n') +else: + exit(f'\n *** ERROR ***\n No files found to plot\n') + + +input_list = ['O', 'H', 'O'] + +# ----------------------------------------------------------- +fig = plt.figure(figsize=(16, 8)) # inches WxH +# , fontweight='bold') +fig.suptitle(f'Stern-Limbach for {input_list[0]}-{input_list[1]}---{input_list[2]}', fontsize=20) + +ax1 = plt.subplot(111) +ax1.grid() + +# - legends for the main plot +plt.xlabel('q1=(r1-r2)/2 [Angstrom]', fontsize=18) +plt.ylabel('q2=r1+r2 [Angstrom]', fontsize=18) # , fontweight='bold') + +# - Extra text on plot +ax1.text(0.0, 3.0, f'A--a----B', + color='black', fontsize=15, + rotation=0, va='center', bbox=dict(facecolor='white', edgecolor='none')) + +# - loading files to read and plot them +for rda in rda_files: + # - loading files to read and plot them + x, y = [], [] + for line in open(rda, 'r'): + # skipping the header + if line.startswith("#"): + continue + + values = [float(s) for s in line.split()] + x.append(values[0]) + y.append(values[1]) + + ax1.plot(x, y, 'o', label='Transfer %s--%s----%s' % + (input_list[0], input_list[1], input_list[2])) + +ax1.xaxis.set_major_locator(plt.MaxNLocator(12)) + +# ----------------------------------------------------------- +# - Ending the plot +plt.legend(loc=0) +# # Put a legend below current axis +# plt.legend(loc='lower center', bbox_to_anchor=(1.32, 0.6, 0.0, 0.0), +# fancybox=True, shadow=True, ncol=1, fontsize=11) + +# # - Shrink current axis's height by 10% on the bottom +# box = ax1.get_position() +# ax1.set_position([box.x0, box.y0, box.width * 0.7, box.height]) + +# --------------------------------------------------------------------------------------------------------- +# - ENDING the plots +plt.show() + +print(f'\n *** DONE ***\n') +# ---------------------------- END +exit() From bc35ccc24c81c0636ba52d6f981ad00dac4adc91 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Thu, 25 Feb 2021 13:50:52 +1300 Subject: [PATCH 21/26] Done. We should think about UX and how to desing a good integration. --- files_xyz/mp2/ada_O-H-O.dat | 39 ++++++ files_xyz/mp2/transfer_O-H-O.dat | 130 ++++++++----------- files_xyz/zora/so/ada_O-H-O.dat | 39 ++++++ files_xyz/zora/so/transfer_O-H-O.dat | 109 ++++++---------- files_xyz/zora/sr/ada_O-H-O.dat | 39 ++++++ files_xyz/zora/sr/transfer_O-H-O.dat | 180 +++++++++++---------------- 6 files changed, 284 insertions(+), 252 deletions(-) create mode 100644 files_xyz/mp2/ada_O-H-O.dat create mode 100644 files_xyz/zora/so/ada_O-H-O.dat create mode 100644 files_xyz/zora/sr/ada_O-H-O.dat diff --git a/files_xyz/mp2/ada_O-H-O.dat b/files_xyz/mp2/ada_O-H-O.dat new file mode 100644 index 0000000..068806f --- /dev/null +++ b/files_xyz/mp2/ada_O-H-O.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=100) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 2 +107.837838 1 +112.972973 2 +118.108108 0 +123.243243 0 +128.378378 0 +133.513514 1 +138.648649 2 +143.783784 4 +148.918919 0 +154.054054 0 +159.189189 3 +164.324324 1 +169.459459 3 +174.594595 14 +179.729730 67 +184.864865 0 +190.000000 0 diff --git a/files_xyz/mp2/transfer_O-H-O.dat b/files_xyz/mp2/transfer_O-H-O.dat index 2dcc1c0..e27898d 100644 --- a/files_xyz/mp2/transfer_O-H-O.dat +++ b/files_xyz/mp2/transfer_O-H-O.dat @@ -1,129 +1,101 @@ # q1 [Angstrom] q2 [Angstrom] - -0.2477649863 2.5523770902 - -0.1614331329 2.4642412041 - -0.2171385294 2.5151515606 - 0.0000000000 1.9418154125 + 0.1614331329 2.4642412041 + 0.2477649863 2.5523770902 + 0.2171385294 2.5151515606 -0.1302088107 2.4272957498 -0.1284163489 2.4262642880 - 0.0000000000 1.9310307161 - 0.0000000000 1.9310325668 - -0.3832519946 2.7083467447 - -0.4393247767 2.8359322732 -0.0086493187 2.3920137484 - 0.0000000000 1.9304723926 - -0.0794011845 2.4075380140 - 0.0000000000 1.9354837591 + 0.4393247767 2.8359322732 -0.0793466393 2.4076587516 + 0.0794011845 2.4075380140 -0.1126242374 2.4192434229 - -0.1197111861 2.4208223869 -0.3139502511 2.6277146783 + -0.1197111861 2.4208223869 + 0.1121446717 2.4189938214 -0.1205027875 2.4213480741 - -0.1121446717 2.4189938214 -0.3150072625 2.6294100225 - 0.0000000000 1.9373307141 - -0.0540810330 2.3980988885 - 0.0000000000 1.9345287585 + 0.0540810330 2.3980988885 -0.1947644158 2.4756566781 -0.1946149719 2.4754894603 - 0.0000000000 1.9279262454 - 0.0000000000 1.9286923786 -0.1148577301 2.4174197197 + -0.6759789591 3.2903733212 -0.0270270570 2.3896505511 - 0.0000000000 1.9344714211 - 0.0000000000 1.9343398961 -0.1044321165 2.4164555253 - 0.0000000000 1.9319487224 - 0.0000000000 1.9321733571 -0.1052789869 2.4168546763 - 0.0000000000 1.9321401342 - 0.0000000000 1.9319218255 -0.1294188278 2.4282596019 - 0.0000000000 1.9285935396 - 0.0000000000 1.9296892644 - -0.3009053077 2.6102246400 -0.2888933934 2.5909656976 - -0.1496821191 2.4408845297 + 0.3009053077 2.6102246400 + 0.1496821191 2.4408845297 + 0.1647279976 2.4497881163 -0.2793521486 2.5812157977 - -0.1647279976 2.4497881163 - -0.2586270928 2.5556176679 - -0.1732196861 2.4581328229 - -0.1731620270 2.4580865969 - -0.2283613719 2.5135916450 - 0.0000000000 1.9329140595 + -0.6123897323 3.1597258125 + 0.2586270928 2.5556176679 + 0.5970064804 3.1307895410 + 0.1731620270 2.4580865969 + 0.1732196861 2.4581328229 -0.2282972762 2.5135220367 - 0.0000000000 1.9329135669 - -0.2920118993 2.5951911694 + -0.2283613719 2.5135916450 + 0.1319406319 2.4275310043 + 0.2920118993 2.5951911694 + 0.2260410503 2.5060388142 -0.2263285827 2.5064102776 - -0.2260410503 2.5060388142 - -0.1319406319 2.4275310043 -0.1898914693 2.4711024595 -0.2157016926 2.4967409877 - -0.1674563441 2.4519871210 - 0.0000000000 1.9282507777 - 0.0000000000 1.9289340850 -0.4799510837 2.9020564708 - 0.0000000000 1.9382328509 + -0.1674563441 2.4519871210 -0.2279553780 2.5075870429 -0.2270962474 2.5066429789 - -0.1441082878 2.4356134969 -0.3688672320 2.7089998050 + -0.1441082878 2.4356134969 -0.2007460951 2.4799775156 -0.1997121966 2.4789769744 -0.2007737060 2.4800075576 -0.1997130614 2.4789808983 - 0.0000000000 1.9275171775 - 0.0000000000 1.9283181349 + 0.3131914995 2.6237383682 -0.1502920083 2.4389821782 - -0.3131914995 2.6237383682 - -0.2265945615 2.5111449668 + 0.2265945615 2.5111449668 -0.1724586766 2.4576643657 - 0.0000000000 1.9268518099 - 0.0000000000 1.9279110357 -0.1551531225 2.4453550389 - 0.0000000000 1.9277441612 - 0.0000000000 1.9284538098 -0.2545643523 2.5462254997 - 0.0000000000 1.9348793828 - -0.1832441205 2.4685670887 - -0.1506240301 2.4416117423 - -0.2368929493 2.5263734099 + 0.1832441205 2.4685670887 + 0.6546494339 3.2386261371 + 0.2368929493 2.5263734099 + 0.1506240301 2.4416117423 -0.2600122608 2.5524543929 + 0.2186277618 2.5002916081 + 0.2172423546 2.4996377326 -0.1437803292 2.4384233365 - 0.0000000000 1.9303666800 - 0.0000000000 1.9302541863 - -0.2186277618 2.5002916081 - -0.2172423546 2.4996377326 + -0.5874892958 3.1084014128 + 0.2888901286 2.5920544417 + 0.2042391122 2.4831912057 -0.1368985448 2.4322319620 - -0.2042391122 2.4831912057 - -0.2888901286 2.5920544417 + 0.1993828921 2.4784807633 -0.1544068493 2.4444265211 -0.2964622784 2.6023053039 - -0.1993828921 2.4784807633 - -0.1859391712 2.4699053575 - -0.1692515825 2.4561593995 + -0.5652357205 3.0657570966 + 0.1859391712 2.4699053575 + 0.1692515825 2.4561593995 + 0.2855813323 2.5891925364 + 0.5609573338 3.0579407154 -0.1938411628 2.4779457056 - -0.2855813323 2.5891925364 - -0.2310246255 2.5151524346 + 0.6478259265 3.2384211387 + 0.2310246255 2.5151524346 -0.2271658235 2.5105051226 - 0.0000000000 1.9271887593 - 0.0000000000 1.9279882178 - -0.2120962385 2.4927109497 + 0.2120962385 2.4927109497 -0.3182827813 2.6359285329 - 0.0000000000 1.9319775039 - 0.0000000000 1.9325948676 + -0.6713411525 3.2844901366 + 0.5621895351 3.0620337371 -0.3777441251 2.7275868943 - 0.0000000000 1.9324669658 - 0.0000000000 1.9328257985 - -0.4378530074 2.8310658641 + 0.4378530074 2.8310658641 -0.1328024565 2.4259457970 + 0.7574310096 3.4539403764 -0.4340016471 2.8189710054 -0.4187077171 2.7981554387 - 0.0000000000 1.9325638254 - 0.0000000000 1.9319550309 -0.4177532583 2.7965123116 -0.4350716244 2.8208566446 - -0.1340519957 2.4267089810 + 0.1340519957 2.4267089810 + 0.7588041060 3.4566394473 -0.4741882634 2.8957645007 - -0.1508781913 2.4415762736 + 0.1508781913 2.4415762736 -0.4743436361 2.8960633125 - -0.1510259009 2.4416718348 + 0.1510259009 2.4416718348 diff --git a/files_xyz/zora/so/ada_O-H-O.dat b/files_xyz/zora/so/ada_O-H-O.dat new file mode 100644 index 0000000..264891d --- /dev/null +++ b/files_xyz/zora/so/ada_O-H-O.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=81) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 0 +112.972973 0 +118.108108 0 +123.243243 1 +128.378378 0 +133.513514 1 +138.648649 0 +143.783784 3 +148.918919 1 +154.054054 1 +159.189189 1 +164.324324 1 +169.459459 4 +174.594595 4 +179.729730 63 +184.864865 1 +190.000000 0 diff --git a/files_xyz/zora/so/transfer_O-H-O.dat b/files_xyz/zora/so/transfer_O-H-O.dat index e104ca1..ad8778f 100644 --- a/files_xyz/zora/so/transfer_O-H-O.dat +++ b/files_xyz/zora/so/transfer_O-H-O.dat @@ -1,109 +1,82 @@ # q1 [Angstrom] q2 [Angstrom] - -0.1864311730 2.5115242251 - 0.0000000000 1.9557457370 - -0.1405941895 2.4776340962 - -0.0928604686 2.4449218385 - -0.0476221562 2.4266230131 - 0.0000000000 1.9510943764 + 0.1864311730 2.5115242251 + 0.0928604686 2.4449218385 + 0.1405941895 2.4776340962 -0.0475983928 2.4266818670 - -0.4063420432 2.7687356688 - -0.4321225910 2.8461669837 + 0.0476221562 2.4266230131 -0.0035690796 2.4246543124 - 0.0000000000 1.9489453818 + 0.4321225910 2.8461669837 -0.1134446021 2.4494205112 -0.1066019979 2.4461182534 - 0.0000000000 1.9499358106 - 0.0000000000 1.9504903046 -0.0790820702 2.4375343242 - -0.0834054426 2.4367914682 -0.3094766763 2.6459515713 + -0.0834054426 2.4367914682 + 0.0786908707 2.4374310164 -0.0877604181 2.4384302797 - -0.0786908707 2.4374310164 -0.3078641606 2.6435751970 - 0.0000000000 1.9513059363 -0.0083221550 2.4207020633 -0.1696571046 2.4855445563 -0.1712265439 2.4868373528 - 0.0000000000 1.9469870788 - 0.0000000000 1.9478072567 -0.1717201002 2.4870776435 -0.1697228908 2.4856652022 -0.0028544423 2.4204410582 - 0.0000000000 1.9540279431 - 0.0000000000 1.9545058589 -0.0759144207 2.4370249404 - 0.0000000000 1.9511319134 - 0.0000000000 1.9513090215 -0.0805636886 2.4387416005 - 0.0000000000 1.9514222196 - 0.0000000000 1.9511004409 -0.0971607677 2.4439548481 - 0.0000000000 1.9481779134 - 0.0000000000 1.9493411422 - -0.2748919122 2.5990983520 -0.2783944923 2.6025022216 - -0.1294353746 2.4612137594 + 0.2748919122 2.5990983520 + 0.1294353746 2.4612137594 + 0.1358787355 2.4624031435 -0.2919628007 2.6286426199 - -0.1358787355 2.4624031435 - -0.2805210160 2.6160608679 - -0.4985394008 2.9658458691 - -0.2751835732 2.5972996317 + -0.5649266844 3.0899169603 + 0.2805210160 2.6160608679 + 0.4985394008 2.9658458691 + 0.1065373829 2.4452920460 + 0.2751835732 2.5972996317 + 0.2083000046 2.5178201421 -0.2082575541 2.5177431862 - -0.2083000046 2.5178201421 - -0.1065373829 2.4452920460 -0.1676384961 2.4842530590 -0.1916197780 2.5044937238 - -0.1312233770 2.4592583261 - 0.0000000000 1.9482647184 - 0.0000000000 1.9489998325 -0.4560856133 2.8799225893 - 0.0000000000 1.9521360992 + -0.1312233770 2.4592583261 -0.2088391464 2.5178003548 -0.2083486055 2.5174557541 - -0.1110531336 2.4486493772 -0.3758874596 2.7442384862 - -0.1171567538 2.4511718708 + -0.1110531336 2.4486493772 + 0.2919694735 2.6168512811 + 0.1171567538 2.4511718708 -0.1477715986 2.4711721603 - 0.0000000000 1.9463942878 - 0.0000000000 1.9472022392 - -0.2919694735 2.6168512811 -0.2062276775 2.5169743795 -0.1256536285 2.4582433095 - 0.0000000000 1.9473706996 - 0.0000000000 1.9480686521 -0.2411447295 2.5575430522 - 0.0000000000 1.9489233339 - -0.1502118790 2.4747717584 - -0.1189558318 2.4542066833 - -0.2094383283 2.5276030982 + 0.1502118790 2.4747717584 + 0.7014389560 3.3495226517 + 0.2094383283 2.5276030982 + 0.1189558318 2.4542066833 -0.2508423117 2.5673863116 + 0.2051190680 2.5172232730 + 0.2045895552 2.5172738469 -0.1167478090 2.4541180074 - 0.0000000000 1.9496353766 - 0.0000000000 1.9494641168 - -0.2051190680 2.5172232730 - -0.2045895552 2.5172738469 + -0.5494426918 3.0551055160 + 0.2950775732 2.6297988264 + 0.1856464115 2.4975689449 -0.1099069593 2.4488776253 - -0.1856464115 2.4975689449 - -0.2950775732 2.6297988264 + 0.1822727939 2.4947884731 -0.1129149515 2.4509478079 -0.3047634680 2.6426408538 - -0.1822727939 2.4947884731 - -0.1629045363 2.4835165784 - -0.1381692783 2.4665932978 + -0.5195438486 2.9997406759 + 0.1629045363 2.4835165784 + 0.1381692783 2.4665932978 + 0.6110137712 3.1834918896 + 0.3126011327 2.6554118070 + 0.4654557138 2.9031057608 -0.1687272834 2.4873859576 - -0.3126011327 2.6554118070 - -0.4654557138 2.9031057608 -0.1207145439 2.4561206104 - 0.0000000000 1.9494071252 - 0.0000000000 1.9492319370 - -0.2039241787 2.5170624743 - -0.2057845894 2.5188271931 - -0.1848214766 2.4963786361 + 0.2039241787 2.5170624743 + 0.2057845894 2.5188271931 + 0.1848214766 2.4963786361 -0.2938767202 2.6269353164 -0.1132494060 2.4531179322 - 0.0000000000 1.9499097825 - 0.0000000000 1.9494140216 + 0.5501787175 3.0567806793 -0.3667863614 2.7373447311 - 0.0000000000 1.9505602115 - 0.0000000000 1.9516836775 - -0.4090738726 2.8063162838 + 0.4090738726 2.8063162838 diff --git a/files_xyz/zora/sr/ada_O-H-O.dat b/files_xyz/zora/sr/ada_O-H-O.dat new file mode 100644 index 0000000..89e2bab --- /dev/null +++ b/files_xyz/zora/sr/ada_O-H-O.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=93) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 2 +112.972973 0 +118.108108 1 +123.243243 0 +128.378378 0 +133.513514 0 +138.648649 0 +143.783784 1 +148.918919 3 +154.054054 1 +159.189189 1 +164.324324 4 +169.459459 7 +174.594595 8 +179.729730 64 +184.864865 1 +190.000000 0 diff --git a/files_xyz/zora/sr/transfer_O-H-O.dat b/files_xyz/zora/sr/transfer_O-H-O.dat index 97ee657..53f8ebb 100644 --- a/files_xyz/zora/sr/transfer_O-H-O.dat +++ b/files_xyz/zora/sr/transfer_O-H-O.dat @@ -1,124 +1,94 @@ # q1 [Angstrom] q2 [Angstrom] - -0.2777588433 2.6010497663 - -0.2115083765 2.5212723508 - -0.2116495042 2.5217056068 - -0.1044769162 2.4444915493 - -0.1421006932 2.4781328804 - -0.1111180077 2.4515695587 - -0.1333332290 2.4646328620 - -0.3707580985 2.7434052392 - 0.0000000000 1.9507741569 - 0.0000000000 1.9516593832 - -0.4057075248 2.8001157959 - -0.1225941562 2.4543767060 - -0.2932654367 2.6185421825 - -0.2039159901 2.5147045280 - -0.1492385078 2.4722238424 - 0.0000000000 1.9464677793 - 0.0000000000 1.9470748707 - -0.0980627169 2.4443717228 - 0.0000000000 1.9475778704 - 0.0000000000 1.9496764459 - -0.2773543878 2.6021423891 - -0.2780666417 2.6023259876 - -0.2084523254 2.5176264528 - -0.2089017146 2.5179636730 - -0.1162485952 2.4515134630 - -0.3763205739 2.7452307487 + 0.1841800115 2.5099506037 + 0.1111180077 2.4515695587 + 0.1421006932 2.4781328804 + -0.0435541071 2.4251723297 + 0.0433184710 2.4251663283 + -0.0028602341 2.4254152017 + 0.4351693105 2.8522862472 -0.1166176528 2.4514353248 -0.1101726937 2.4482863050 - 0.0000000000 1.9498073341 - 0.0000000000 1.9504764327 -0.0802612587 2.4378458227 - -0.0894874390 2.4392458126 -0.3080828474 2.6440194089 - -0.1897382481 2.5008662008 - -0.1887935935 2.5004945942 - -0.1894628727 2.5008554600 - -0.1886979321 2.5000724081 - 0.0000000000 1.9458654937 - 0.0000000000 1.9467647955 - -0.1721461038 2.4906175719 - -0.3242325374 2.6723320657 - -0.4498311388 2.8742622939 - -0.3732716006 2.7471561260 - 0.0000000000 1.9510074225 - 0.0000000000 1.9524334589 - -0.4031359673 2.7962226512 - -0.1452354518 2.4695578224 - -0.1452354518 2.4695578224 - -0.2176813095 2.5290825180 - 0.0000000000 1.9470983065 - -0.2176813095 2.5290825180 - 0.0000000000 1.9470983065 - -0.2884797276 2.6243452100 - -0.4807411727 2.9344488902 - -0.4034022007 2.7960194472 - -0.4102498991 2.8022891251 - -0.1006535073 2.4421479314 - -0.0433184710 2.4251663283 - 0.0000000000 1.9505439345 - -0.0435541071 2.4251723297 - -0.1863784870 2.4986342090 - -0.2963472122 2.6310713388 - -0.1166266239 2.4549865585 - 0.0000000000 1.9505827627 - 0.0000000000 1.9488811303 - -0.1148619113 2.4515835695 - -0.1865351162 2.4987008562 - -0.3000951420 2.6369967141 + -0.0894874390 2.4392458126 + 0.0795264357 2.4377373762 + -0.0920258320 2.4400604243 + -0.3066924880 2.6423346757 -0.0133169987 2.4210030638 -0.1739266109 2.4892021067 -0.1710810901 2.4868655680 - 0.0000000000 1.9469396457 - 0.0000000000 1.9477694289 -0.1724046710 2.4879446685 -0.1740620649 2.4895765811 -0.0045468421 2.4194977906 - 0.0000000000 1.9536741106 - 0.0000000000 1.9532474218 + -0.0849160462 2.4407670954 + -0.0814360209 2.4393099811 + -0.0980627169 2.4443717228 + -0.2780666417 2.6023259876 + 0.2773543878 2.6021423891 + 0.1333332290 2.4646328620 + 0.1384521967 2.4644252221 -0.3025304821 2.6438384843 - -0.1384521967 2.4644252221 + -0.5341754393 3.0313271633 + 0.2884797276 2.6243452100 + 0.4807411727 2.9344488902 + 0.1452354518 2.4695578224 + 0.1452354518 2.4695578224 + -0.2176813095 2.5290825180 + -0.2176813095 2.5290825180 + 0.1044769162 2.4444915493 + 0.2777588433 2.6010497663 + 0.2116495042 2.5217056068 + -0.2115083765 2.5212723508 + -0.1897382481 2.5008662008 + -0.1887935935 2.5004945942 + -0.1894628727 2.5008554600 + -0.1886979321 2.5000724081 + 0.2932654367 2.6185421825 + -0.1225941562 2.4543767060 + 0.2039159901 2.5147045280 + -0.1492385078 2.4722238424 + -0.1681945327 2.4843887122 + -0.1919076777 2.5047407130 + -0.4600652570 2.8881209537 + -0.1368446249 2.4630833412 + -0.2084523254 2.5176264528 + -0.2089017146 2.5179636730 + -0.3763205739 2.7452307487 + -0.1162485952 2.4515134630 -0.1262656549 2.4588308750 - 0.0000000000 1.9473397434 - 0.0000000000 1.9482912740 -0.2401171662 2.5562143974 - 0.0000000000 1.9485599862 - -0.1572977729 2.4801906260 - -0.1669236619 2.4868760401 - -0.1443717122 2.4712919612 - -0.0920258320 2.4400604243 - -0.0795264357 2.4377373762 - -0.3066924880 2.6423346757 - 0.0000000000 1.9511777674 - -0.4001252693 2.7568287466 - -0.4351693105 2.8522862472 - -0.0028602341 2.4254152017 - 0.0000000000 1.9491900326 + 0.1572977729 2.4801906260 + -0.5412910532 3.0405096375 + 0.3000951420 2.6369967141 + 0.1865351162 2.4987008562 + -0.1148619113 2.4515835695 + 0.1861852343 2.4982921471 + -0.1168668550 2.4534546523 + -0.3085489475 2.6481194382 + -0.5156830568 2.9922038441 + 0.1669236619 2.4868760401 + 0.1443717122 2.4712919612 + 0.6435229588 3.2461583065 + 0.3242325374 2.6723320657 + 0.4498311388 2.8742622939 + -0.1721461038 2.4906175719 + -0.3707580985 2.7434052392 + 0.4057075248 2.8001157959 + 0.1863784870 2.4986342090 + -0.2963472122 2.6310713388 + -0.1166266239 2.4549865585 + 0.5528994463 3.0607589040 + -0.4034022007 2.7960194472 + -0.4102498991 2.8022891251 + 0.1006535073 2.4421479314 + 0.7298496469 3.4179168426 + -0.3732716006 2.7471561260 + 0.4031359673 2.7962226512 -0.1004237487 2.4422105229 + 0.7317983231 3.4216735789 -0.4105999043 2.8027185678 -0.4036287845 2.7963728133 - 0.0000000000 1.9517219211 - 0.0000000000 1.9506420513 -0.4251999548 2.8339726606 - -0.0955667541 2.4435442841 + 0.0955667541 2.4435442841 -0.4735376188 2.9184810388 - -0.1376311529 2.4647770910 - -0.1841800115 2.5099506037 - 0.0000000000 1.9559290494 - -0.0849160462 2.4407670954 - 0.0000000000 1.9512670018 - 0.0000000000 1.9518242717 - -0.0814360209 2.4393099811 - 0.0000000000 1.9516353867 - 0.0000000000 1.9512415484 - -0.1681945327 2.4843887122 - -0.1919076777 2.5047407130 - -0.1368446249 2.4630833412 - 0.0000000000 1.9483426123 - 0.0000000000 1.9491743752 - -0.4600652570 2.8881209537 - 0.0000000000 1.9525554116 - -0.1168668550 2.4534546523 - -0.3085489475 2.6481194382 - -0.1861852343 2.4982921471 + 0.1376311529 2.4647770910 From 7ad3d3979bd84a20d013a6bd666ea9eed0109612 Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Fri, 5 Mar 2021 17:50:25 +1300 Subject: [PATCH 22/26] Improving the function to choose index for atoms (file: atoms_index_list.py) --- 0zd.xyz | 114 +++ ada_C-C-C.dat | 39 + ada_C1-C2-C3.dat | 39 + ada_C5-C4-C3.dat | 39 + ada_O-H-O.dat | 20 +- atoms_index_list.py | 128 +-- atoms_transfer.py | 29 +- ca/ada_O-H-O.dat | 39 + dada_C52-C53-C54-H13.dat | 73 ++ dada_H3-C57-C58-H8.dat | 73 ++ dada_H5-C59-C57-C58.dat | 73 ++ dada_N40-C39-H20-H19.dat | 73 ++ files_xyz/others/water/w6/ada_H-O-H.dat | 39 + files_xyz/others/water/w6/ada_O-H-O.dat | 39 + files_xyz/others/water/w6/rda_O-O.dat | 149 ++-- files_xyz/others/water/w6/transfer_H-O-H.dat | 806 +++++++++++++++++++ files_xyz/others/water/w6/transfer_O-H-O.dat | 457 +++++++---- functions.py | 3 +- geo_test_pdb/.dihedral.txt.swp | Bin 0 -> 16384 bytes geo_test_pdb/0ZD_model.pdb | 225 ++++++ geo_test_pdb/0zd.xyz | 114 +++ geo_test_pdb/angle.txt | 141 ++++ geo_test_pdb/bond_distance.txt | 118 +++ geo_test_pdb/dihedral.txt | 434 ++++++++++ histogram.py | 7 +- main.py | 47 +- open_0zd.xyz | 114 +++ plot_rda.py | 2 +- rda_C-H.dat | 14 + rda_O-H.dat | 41 + transfer_O-H-O.dat | 9 +- w3s3.xyz => w3s3.xyz-old | 0 32 files changed, 3184 insertions(+), 314 deletions(-) create mode 100644 0zd.xyz create mode 100644 ada_C-C-C.dat create mode 100644 ada_C1-C2-C3.dat create mode 100644 ada_C5-C4-C3.dat create mode 100644 ca/ada_O-H-O.dat create mode 100644 dada_C52-C53-C54-H13.dat create mode 100644 dada_H3-C57-C58-H8.dat create mode 100644 dada_H5-C59-C57-C58.dat create mode 100644 dada_N40-C39-H20-H19.dat create mode 100644 files_xyz/others/water/w6/ada_H-O-H.dat create mode 100644 files_xyz/others/water/w6/ada_O-H-O.dat create mode 100644 files_xyz/others/water/w6/transfer_H-O-H.dat create mode 100644 geo_test_pdb/.dihedral.txt.swp create mode 100644 geo_test_pdb/0ZD_model.pdb create mode 100644 geo_test_pdb/0zd.xyz create mode 100644 geo_test_pdb/angle.txt create mode 100644 geo_test_pdb/bond_distance.txt create mode 100644 geo_test_pdb/dihedral.txt create mode 100644 open_0zd.xyz create mode 100644 rda_C-H.dat create mode 100644 rda_O-H.dat rename w3s3.xyz => w3s3.xyz-old (100%) diff --git a/0zd.xyz b/0zd.xyz new file mode 100644 index 0000000..23bd9e3 --- /dev/null +++ b/0zd.xyz @@ -0,0 +1,114 @@ + 112 +Chemical Component 0ZD, taken from http://ligand-expo.rcsb.org/reports/0/0ZD/index.html +O62 -16.202 18.781 -35.336 O 1 O62 +C60 -16.663 19.920 -35.553 C 2 C60 +O61 -16.903 20.277 -36.716 O 3 O61 +C56 -16.953 20.857 -34.410 C 4 C56 +C57 -18.450 20.786 -34.033 C 5 C57 +C59 -18.804 21.710 -32.879 C 6 C59 +C58 -19.029 19.391 -33.818 C 7 C58 +N40 -15.967 20.685 -33.315 N 8 N40 +S41 -14.862 21.721 -33.178 S 9 S41 +O43 -15.375 23.018 -33.550 O 10 O43 +C45 -13.666 21.295 -34.178 C 11 C45 +C5A -13.608 21.787 -35.489 C 12 C5A +C49 -12.580 21.412 -36.358 C 13 C49 +C48 -11.556 20.555 -35.938 C 14 C48 +C50 -10.438 20.173 -36.850 C 15 C50 +C55 -9.924 18.877 -36.889 C 16 C55 +C54 -8.871 18.564 -37.754 C 17 C54 +C53 -8.316 19.542 -38.575 C 18 C53 +C52 -8.806 20.842 -38.528 C 19 C52 +C51 -9.865 21.147 -37.670 C 20 C51 +C47 -11.595 20.071 -34.623 C 21 C47 +C46 -12.639 20.435 -33.755 C 22 C46 +O42 -14.303 21.712 -31.839 O 23 O42 +C39 -15.913 19.409 -32.579 C 24 C39 +C38 -16.273 19.461 -31.104 C 25 C38 +N37 -16.036 18.123 -30.578 N 26 N37 +C35 -16.798 17.063 -30.835 C 27 C35 +O36 -17.843 17.161 -31.482 O 28 O36 +C33 -16.400 15.716 -30.280 C 29 C33 +C32 -17.287 14.645 -30.364 C 30 C32 +C31 -16.928 13.402 -29.843 C 31 C31 +C30 -15.687 13.222 -29.239 C 32 C30 +C34 -15.155 15.529 -29.668 C 33 C34 +C29 -14.789 14.283 -29.148 C 34 C29 +C27 -13.449 14.069 -28.495 C 35 C27 +O28 -13.253 13.028 -27.868 O 36 O28 +N26 -12.488 14.993 -28.605 N 37 N26 +C25 -11.210 14.876 -27.900 C 38 C25 +C24 -11.412 15.375 -26.475 C 39 C24 +N16 -10.222 15.420 -25.603 N 40 N16 +C17 -10.014 14.395 -24.551 C 41 C17 +C21 -11.099 14.469 -23.506 C 42 C21 +O23 -10.828 14.180 -22.324 O 43 O23 +O22 -12.261 14.798 -23.804 O 44 O22 +C18 -9.827 12.933 -24.999 C 45 C18 +C20 -8.739 12.773 -26.054 C 46 C20 +C19 -11.107 12.190 -25.375 C 47 C19 +S13 -9.378 16.690 -25.588 S 48 S13 +O14 -8.025 16.425 -25.183 O 49 O14 +O15 -9.451 17.315 -26.887 O 50 O15 +C10 -10.049 17.691 -24.490 C 51 C10 +C9 -9.657 17.722 -23.139 C 52 C9 +C8 -10.253 18.590 -22.217 C 53 C8 +C11 -11.067 18.572 -24.877 C 54 C11 +C12 -11.666 19.442 -23.963 C 55 C12 +C7 -11.271 19.457 -22.619 C 56 C7 +C1 -11.886 20.424 -21.661 C 57 C1 +C6 -13.250 20.714 -21.686 C 58 C6 +C5 -13.791 21.636 -20.787 C 59 C5 +C4 -12.965 22.295 -19.879 C 60 C4 +C3 -11.601 22.028 -19.863 C 61 C3 +C2 -11.066 21.100 -20.749 C 62 C2 +H1 -16.095 18.320 -36.160 H 63 H1 +H2 -16.797 21.872 -34.805 H 64 H2 +H3 -18.985 21.191 -34.905 H 65 H3 +H4 -19.877 21.620 -32.653 H 66 H4 +H5 -18.217 21.430 -31.992 H 67 H5 +H6 -18.574 22.749 -33.157 H 68 H6 +H7 -20.094 19.472 -33.556 H 69 H7 +H8 -18.922 18.803 -34.742 H 70 H8 +H9 -18.488 18.891 -33.001 H 71 H9 +H10 -14.372 22.468 -35.834 H 72 H10 +H11 -12.575 21.789 -37.370 H 73 H11 +H12 -10.341 18.113 -36.249 H 74 H12 +H13 -8.485 17.556 -37.786 H 75 H13 +H14 -7.508 19.291 -39.246 H 76 H14 +H15 -8.371 21.610 -39.150 H 77 H15 +H16 -10.248 22.156 -37.640 H 78 H16 +H17 -10.815 19.411 -34.273 H 79 H17 +H18 -12.652 20.047 -32.747 H 80 H18 +H19 -16.609 18.711 -33.068 H 81 H19 +H20 -14.887 19.020 -32.659 H 82 H20 +H21 -15.639 20.193 -30.583 H 83 H21 +H22 -17.330 19.737 -30.979 H 84 H22 +H23 -15.244 17.992 -29.981 H 85 H23 +H24 -18.251 14.777 -30.832 H 86 H24 +H25 -17.618 12.573 -29.909 H 87 H25 +H26 -15.419 12.255 -28.839 H 88 H26 +H27 -14.467 16.359 -29.596 H 89 H27 +H28 -12.648 15.790 -29.188 H 90 H28 +H29 -10.887 13.825 -27.885 H 91 H29 +H30 -10.448 15.487 -28.405 H 92 H30 +H31 -11.817 16.396 -26.536 H 93 H31 +H32 -12.150 14.716 -25.995 H 94 H32 +H33 -9.081 14.668 -24.037 H 95 H33 +H34 -11.610 14.261 -21.790 H 96 H34 +H35 -9.444 12.411 -24.110 H 97 H35 +H36 -7.840 13.323 -25.740 H 98 H36 +H37 -8.494 11.707 -26.170 H 99 H37 +H38 -9.098 13.173 -27.014 H 100 H38 +H39 -11.860 12.334 -24.587 H 101 H39 +H40 -11.493 12.583 -26.327 H 102 H40 +H41 -10.890 11.117 -25.483 H 103 H41 +H42 -8.874 17.057 -22.804 H 104 H42 +H43 -9.924 18.589 -21.188 H 105 H43 +H44 -11.396 18.579 -25.906 H 106 H44 +H45 -12.444 20.112 -24.297 H 107 H45 +H46 -13.891 20.223 -22.404 H 108 H46 +H47 -14.852 21.838 -20.796 H 109 H47 +H48 -13.384 23.012 -19.189 H 110 H48 +H49 -10.958 22.541 -19.163 H 111 H49 +H50 -10.005 20.898 -20.734 H 112 H50 diff --git a/ada_C-C-C.dat b/ada_C-C-C.dat new file mode 100644 index 0000000..9b9ddf4 --- /dev/null +++ b/ada_C-C-C.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=50) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 0 +112.972973 4 +118.108108 5 +123.243243 41 +128.378378 0 +133.513514 0 +138.648649 0 +143.783784 0 +148.918919 0 +154.054054 0 +159.189189 0 +164.324324 0 +169.459459 0 +174.594595 0 +179.729730 0 +184.864865 0 +190.000000 0 diff --git a/ada_C1-C2-C3.dat b/ada_C1-C2-C3.dat new file mode 100644 index 0000000..32a6d13 --- /dev/null +++ b/ada_C1-C2-C3.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=1) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 0 +112.972973 0 +118.108108 0 +123.243243 1 +128.378378 0 +133.513514 0 +138.648649 0 +143.783784 0 +148.918919 0 +154.054054 0 +159.189189 0 +164.324324 0 +169.459459 0 +174.594595 0 +179.729730 0 +184.864865 0 +190.000000 0 diff --git a/ada_C5-C4-C3.dat b/ada_C5-C4-C3.dat new file mode 100644 index 0000000..32a6d13 --- /dev/null +++ b/ada_C5-C4-C3.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=1) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 0 +112.972973 0 +118.108108 0 +123.243243 1 +128.378378 0 +133.513514 0 +138.648649 0 +143.783784 0 +148.918919 0 +154.054054 0 +159.189189 0 +164.324324 0 +169.459459 0 +174.594595 0 +179.729730 0 +184.864865 0 +190.000000 0 diff --git a/ada_O-H-O.dat b/ada_O-H-O.dat index 61af14f..85e2a5c 100644 --- a/ada_O-H-O.dat +++ b/ada_O-H-O.dat @@ -1,4 +1,4 @@ -# angle [Degrees] occurrence (total=10) +# angle [Degrees] occurrence (total=7) 0.000000 0 5.135135 0 10.270270 0 @@ -6,15 +6,15 @@ 20.540541 0 25.675676 0 30.810811 0 -35.945946 2 +35.945946 0 41.081081 0 -46.216216 4 +46.216216 0 51.351351 0 56.486486 0 61.621622 0 66.756757 0 71.891892 0 -77.027027 0 +77.027027 2 82.162162 0 87.297297 0 92.432432 0 @@ -22,18 +22,18 @@ 102.702703 0 107.837838 0 112.972973 0 -118.108108 0 +118.108108 1 123.243243 0 128.378378 0 133.513514 0 -138.648649 0 -143.783784 0 +138.648649 2 +143.783784 1 148.918919 1 -154.054054 1 +154.054054 0 159.189189 0 164.324324 0 169.459459 0 174.594595 0 -179.729730 1 -184.864865 1 +179.729730 0 +184.864865 0 190.000000 0 diff --git a/atoms_index_list.py b/atoms_index_list.py index 7fb2e9f..acb86a4 100644 --- a/atoms_index_list.py +++ b/atoms_index_list.py @@ -26,10 +26,6 @@ def neighbors_atoms_pair(distance_matrix, input_pair, rmin, rmax): atoms_pair (list of 2D tuples [int]): list of atoms pair with a distance between rmin and rmax """ - # - checking inputs - # if len(input_pair) != 2: - # return atoms_pair - # - distances matrix (no atoms or labels) df_dist = distance_matrix.loc[:, distance_matrix.columns != 'atoms'] @@ -52,7 +48,6 @@ def neighbors_atoms_pair(distance_matrix, input_pair, rmin, rmax): if (rmin <= distance) and (distance <= rmax): atoms_pair.append((atom_a, atom_b)) - # atoms_pair.append((atom_a+1, atom_b+1)) return atoms_pair # --------------------------------------------------------------------------------------- @@ -80,28 +75,40 @@ def atoms_index_list(distances, input_list, grid): """ rmin, rmax, dr = grid + + # - max number of elements is four; two for bond, three for angle an d three for dihedral + input_list = input_list[:4] + # - list of indexes list_atoms_index = [] + + # - splitting list into pair; i.e., for + # bond: [A, B] we get one pair [A, B] + # angle: [A, B, C] we get two pairs [A, B] and [B, C] (B as a pivot) + # dihedral: [A, B, C, D] we get three pairs [A, B], [B, C] and [B, D] (B as a pivot) + + # - max number of pair + max_pair = range(len(input_list) - 1) + n = 0 - while n < (len(input_list) - 1): - - pair = [] - if n == 2: - # - only for dihedral [A, B, C, D] to get [A, B]; [B, C]; [B, D] (instead of [C, D]) - pair.append(input_list[n-1]) - pair.append(input_list[n+1]) + for n in max_pair: + if n < 2: + pair = [input_list[n], input_list[n+1]] else: - pair.append(input_list[n]) - pair.append(input_list[n+1]) - - n += 1 + # - only for dihedral [A, B, C, D] + # to get [A, B]; [B, C]; [B, D] (instead of [C, D]) + pair = [input_list[n-1], input_list[n+1]] # - computing list of pair into a region atoms_pair = neighbors_atoms_pair(distances, pair, rmin, rmax) + # - list of lists (max 3 lists), for each pair we have a list of index list_atoms_index.append(atoms_pair) - # list of tuples to compute distances, angle or dihedrals + #-------------------------------- + # - groupping these indexes + + # - list of tuples to compute distances, angle or dihedrals index_to_return = [] # - avoiding equivalent trends; i.e., @@ -110,17 +117,15 @@ def atoms_index_list(distances, input_list, grid): # [A, B, C, D] is equivalent to [A, B, D, C] duplicates_list = [] - # - list of lists (max 3 lists), for each pair we have a list of index + # - bond distance: only ONE list of pair is given + # e.g. [A, B] gives [(1, 2), (2, 3), (5,6), ...] (only one list of several tuples) if len(list_atoms_index) == 1: - # - bond distance # - avoiding duplicates - for pair0 in list_atoms_index[0]: + for pair in list_atoms_index[0]: + atoms_index = [pair[0], pair[1]] + atoms_index_rev = [pair[1], pair[0]] - atoms_index = [pair0[0], pair0[1]] - atoms_index_rev = [pair0[1], pair0[0]] - - # - avoiding duplicates if atoms_index not in duplicates_list: duplicates_list.append(atoms_index) duplicates_list.append(atoms_index_rev) @@ -128,16 +133,12 @@ def atoms_index_list(distances, input_list, grid): return index_to_return - # - the first list has a key atom (pivot). For [A, B, C] or [A, B, C, D], - # 'B' is pivot atom (which defines the angle) - firts_list = list_atoms_index[0] - - # for [A, B] (first_pair) we use 'B' (pivot) - for first_pair in firts_list: - + # - Angle: [A, B, C] we'd have TWO list of several tuple, one for [A, B] and another for [B, C] + # first list has a key atom (pivot); 'B' is pivot atom (which defines the angle) + for first_pair in list_atoms_index[0]: # for [A, B] (first_pair), left_atom: 'A', pivot_atom: 'B' - pivot_atom = first_pair[1] left_atom = first_pair[0] + pivot_atom = first_pair[1] # - looking for connection through pivot atom. for pair1 in list_atoms_index[1]: @@ -145,22 +146,39 @@ def atoms_index_list(distances, input_list, grid): # - for pair [B, C], then pivot must be iqual to 'B' # and left_atom must not be iqual to C if (pivot_atom == pair1[0] and left_atom != pair1[1]): + atoms_index = [left_atom, pivot_atom, pair1[1]] + atoms_index_rev = [pair1[1], pivot_atom, left_atom] + + # - avoiding duplicates + if atoms_index not in duplicates_list: + duplicates_list.append(atoms_index) + duplicates_list.append(atoms_index_rev) + index_to_return.append(tuple(atoms_index)) - # - only for dihedral - if len(list_atoms_index) > 2: - for pair2 in list_atoms_index[2]: - - if (pivot_atom == pair2[0] - and left_atom != pair2[1] - and pair1[1] != pair2[1]): - - atoms_index = [left_atom, pivot_atom, - pair1[1], pair2[1]] - atoms_index_rev = [left_atom, pivot_atom, - pair2[1], pair1[1]] - else: - atoms_index = [left_atom, pivot_atom, pair1[1]] - atoms_index_rev = [pair1[1], pivot_atom, left_atom] + # - at this point we have triplets for angles + if len(list_atoms_index) > 2: + # - if we ask for dihedrals + # - clearing variables for dihedrals + duplicates_list = [] + triplet_index = list(index_to_return) + index_to_return = [] + else: + # - no dihedrals, then returns triplet to get only bond angle + return index_to_return + + # - Dihedral: [A, B, C, D] we'd have THREE list of several tuple, + # one for [A, B], one for [B, C] and another one for [B, D] + # 'B' is pivot atom (which defines the angle) + for triplet in triplet_index: + # - triplets: [A, B, C] + left = triplet[0] + pivot = triplet[1] + right = triplet[2] + + for pair in list_atoms_index[2]: + if (pivot == pair[0] and left != pair[1] and right != pair[1]): + atoms_index = [left, pivot, right, pair[1]] + atoms_index_rev = [left, pivot, pair[1], right] # - avoiding duplicates if atoms_index not in duplicates_list: @@ -191,21 +209,5 @@ def atoms_index_dict(distances_dict, input_list, grid): # - dictionary with atoms index according to input list index_dict[xyz] = atoms_index - # # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ - # # - index starts at zero. - # tmp = [] - # for t in atoms_index: - # tmp2 = [] - # for s in t: - # tmp2.append(s+1) - # tmp.append(tuple(tmp2)) - - # print(f'file: {xyz}') - # print(f'requiring: {input_list}\n') - # # print(atoms_index) - # print(tmp) - # print('\n\n') - # # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ - return index_dict # --------------------------------------------------------------------------------------- diff --git a/atoms_transfer.py b/atoms_transfer.py index 0f2ef9f..dfe4976 100644 --- a/atoms_transfer.py +++ b/atoms_transfer.py @@ -14,7 +14,7 @@ # ------------------------------------------------------------------------------------ -def atom_transfer(index_dict, input_list, distances_dict): +def stern_limbach(index_dict, input_list, distances_dict): import pandas as pd import numpy as np @@ -59,3 +59,30 @@ def atom_transfer(index_dict, input_list, distances_dict): q1_q2_coordinates.append((q1, q2)) return q1_q2_coordinates + + +def atom_transfer(index_dict, input_list, distances_dict): + import numpy as np + """[summary] + """ + + input_list = list(input_list) + + natural_bond_coordinates = stern_limbach(index_dict, input_list, distances_dict) + + triplets = '-'.join(input_list) + transfer_name = 'transfer_' + '-'.join(input_list) + '.dat' + + print(f'') + print( + f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') + print( + f'Transfer of atoms {input_list[1]} ' + + f'between {input_list[0]} and {input_list[2]}, ' + + f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + + f'r1: distance[{input_list[0]}{input_list[1]}] and r2: distance[{input_list[1]}{input_list[2]}]') + print(f'') + + np.savetxt(transfer_name, natural_bond_coordinates, + delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', + fmt='%15.10f %15.10f') \ No newline at end of file diff --git a/ca/ada_O-H-O.dat b/ca/ada_O-H-O.dat new file mode 100644 index 0000000..6acc441 --- /dev/null +++ b/ca/ada_O-H-O.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=69) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 0 +66.756757 0 +71.891892 0 +77.027027 0 +82.162162 0 +87.297297 0 +92.432432 0 +97.567568 0 +102.702703 0 +107.837838 0 +112.972973 0 +118.108108 0 +123.243243 0 +128.378378 0 +133.513514 0 +138.648649 0 +143.783784 0 +148.918919 2 +154.054054 5 +159.189189 10 +164.324324 19 +169.459459 0 +174.594595 20 +179.729730 12 +184.864865 1 +190.000000 0 diff --git a/dada_C52-C53-C54-H13.dat b/dada_C52-C53-C54-H13.dat new file mode 100644 index 0000000..8749a52 --- /dev/null +++ b/dada_C52-C53-C54-H13.dat @@ -0,0 +1,73 @@ +# angle [Degrees] occurrence (total=0) +0.000000 0 +5.070423 0 +10.140845 0 +15.211268 0 +20.281690 0 +25.352113 0 +30.422535 0 +35.492958 0 +40.563380 0 +45.633803 0 +50.704225 0 +55.774648 0 +60.845070 0 +65.915493 0 +70.985915 0 +76.056338 0 +81.126761 0 +86.197183 0 +91.267606 0 +96.338028 0 +101.408451 0 +106.478873 0 +111.549296 0 +116.619718 0 +121.690141 0 +126.760563 0 +131.830986 0 +136.901408 0 +141.971831 0 +147.042254 0 +152.112676 0 +157.183099 0 +162.253521 0 +167.323944 0 +172.394366 0 +177.464789 0 +182.535211 0 +187.605634 0 +192.676056 0 +197.746479 0 +202.816901 0 +207.887324 0 +212.957746 0 +218.028169 0 +223.098592 0 +228.169014 0 +233.239437 0 +238.309859 0 +243.380282 0 +248.450704 0 +253.521127 0 +258.591549 0 +263.661972 0 +268.732394 0 +273.802817 0 +278.873239 0 +283.943662 0 +289.014085 0 +294.084507 0 +299.154930 0 +304.225352 0 +309.295775 0 +314.366197 0 +319.436620 0 +324.507042 0 +329.577465 0 +334.647887 0 +339.718310 0 +344.788732 0 +349.859155 0 +354.929577 0 +360.000000 0 diff --git a/dada_H3-C57-C58-H8.dat b/dada_H3-C57-C58-H8.dat new file mode 100644 index 0000000..ffd6ed8 --- /dev/null +++ b/dada_H3-C57-C58-H8.dat @@ -0,0 +1,73 @@ +# angle [Degrees] occurrence (total=1) +0.000000 0 +5.070423 0 +10.140845 0 +15.211268 0 +20.281690 0 +25.352113 0 +30.422535 0 +35.492958 0 +40.563380 0 +45.633803 0 +50.704225 0 +55.774648 1 +60.845070 0 +65.915493 0 +70.985915 0 +76.056338 0 +81.126761 0 +86.197183 0 +91.267606 0 +96.338028 0 +101.408451 0 +106.478873 0 +111.549296 0 +116.619718 0 +121.690141 0 +126.760563 0 +131.830986 0 +136.901408 0 +141.971831 0 +147.042254 0 +152.112676 0 +157.183099 0 +162.253521 0 +167.323944 0 +172.394366 0 +177.464789 0 +182.535211 0 +187.605634 0 +192.676056 0 +197.746479 0 +202.816901 0 +207.887324 0 +212.957746 0 +218.028169 0 +223.098592 0 +228.169014 0 +233.239437 0 +238.309859 0 +243.380282 0 +248.450704 0 +253.521127 0 +258.591549 0 +263.661972 0 +268.732394 0 +273.802817 0 +278.873239 0 +283.943662 0 +289.014085 0 +294.084507 0 +299.154930 0 +304.225352 0 +309.295775 0 +314.366197 0 +319.436620 0 +324.507042 0 +329.577465 0 +334.647887 0 +339.718310 0 +344.788732 0 +349.859155 0 +354.929577 0 +360.000000 0 diff --git a/dada_H5-C59-C57-C58.dat b/dada_H5-C59-C57-C58.dat new file mode 100644 index 0000000..78bc45c --- /dev/null +++ b/dada_H5-C59-C57-C58.dat @@ -0,0 +1,73 @@ +# angle [Degrees] occurrence (total=1) +0.000000 0 +5.070423 0 +10.140845 0 +15.211268 0 +20.281690 0 +25.352113 0 +30.422535 0 +35.492958 0 +40.563380 0 +45.633803 0 +50.704225 0 +55.774648 0 +60.845070 0 +65.915493 0 +70.985915 0 +76.056338 1 +81.126761 0 +86.197183 0 +91.267606 0 +96.338028 0 +101.408451 0 +106.478873 0 +111.549296 0 +116.619718 0 +121.690141 0 +126.760563 0 +131.830986 0 +136.901408 0 +141.971831 0 +147.042254 0 +152.112676 0 +157.183099 0 +162.253521 0 +167.323944 0 +172.394366 0 +177.464789 0 +182.535211 0 +187.605634 0 +192.676056 0 +197.746479 0 +202.816901 0 +207.887324 0 +212.957746 0 +218.028169 0 +223.098592 0 +228.169014 0 +233.239437 0 +238.309859 0 +243.380282 0 +248.450704 0 +253.521127 0 +258.591549 0 +263.661972 0 +268.732394 0 +273.802817 0 +278.873239 0 +283.943662 0 +289.014085 0 +294.084507 0 +299.154930 0 +304.225352 0 +309.295775 0 +314.366197 0 +319.436620 0 +324.507042 0 +329.577465 0 +334.647887 0 +339.718310 0 +344.788732 0 +349.859155 0 +354.929577 0 +360.000000 0 diff --git a/dada_N40-C39-H20-H19.dat b/dada_N40-C39-H20-H19.dat new file mode 100644 index 0000000..63610a1 --- /dev/null +++ b/dada_N40-C39-H20-H19.dat @@ -0,0 +1,73 @@ +# angle [Degrees] occurrence (total=1) +0.000000 0 +5.070423 0 +10.140845 0 +15.211268 0 +20.281690 0 +25.352113 0 +30.422535 0 +35.492958 0 +40.563380 0 +45.633803 0 +50.704225 0 +55.774648 0 +60.845070 0 +65.915493 0 +70.985915 0 +76.056338 0 +81.126761 0 +86.197183 0 +91.267606 0 +96.338028 0 +101.408451 0 +106.478873 0 +111.549296 0 +116.619718 1 +121.690141 0 +126.760563 0 +131.830986 0 +136.901408 0 +141.971831 0 +147.042254 0 +152.112676 0 +157.183099 0 +162.253521 0 +167.323944 0 +172.394366 0 +177.464789 0 +182.535211 0 +187.605634 0 +192.676056 0 +197.746479 0 +202.816901 0 +207.887324 0 +212.957746 0 +218.028169 0 +223.098592 0 +228.169014 0 +233.239437 0 +238.309859 0 +243.380282 0 +248.450704 0 +253.521127 0 +258.591549 0 +263.661972 0 +268.732394 0 +273.802817 0 +278.873239 0 +283.943662 0 +289.014085 0 +294.084507 0 +299.154930 0 +304.225352 0 +309.295775 0 +314.366197 0 +319.436620 0 +324.507042 0 +329.577465 0 +334.647887 0 +339.718310 0 +344.788732 0 +349.859155 0 +354.929577 0 +360.000000 0 diff --git a/files_xyz/others/water/w6/ada_H-O-H.dat b/files_xyz/others/water/w6/ada_H-O-H.dat new file mode 100644 index 0000000..4c5a237 --- /dev/null +++ b/files_xyz/others/water/w6/ada_H-O-H.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=805) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 4 +30.810811 17 +35.945946 17 +41.081081 22 +46.216216 18 +51.351351 42 +56.486486 11 +61.621622 13 +66.756757 4 +71.891892 5 +77.027027 15 +82.162162 21 +87.297297 17 +92.432432 40 +97.567568 29 +102.702703 44 +107.837838 175 +112.972973 37 +118.108108 33 +123.243243 64 +128.378378 59 +133.513514 47 +138.648649 29 +143.783784 15 +148.918919 14 +154.054054 3 +159.189189 5 +164.324324 2 +169.459459 2 +174.594595 1 +179.729730 0 +184.864865 0 +190.000000 0 diff --git a/files_xyz/others/water/w6/ada_O-H-O.dat b/files_xyz/others/water/w6/ada_O-H-O.dat new file mode 100644 index 0000000..5de9f2c --- /dev/null +++ b/files_xyz/others/water/w6/ada_O-H-O.dat @@ -0,0 +1,39 @@ +# angle [Degrees] occurrence (total=345) +0.000000 0 +5.135135 0 +10.270270 0 +15.405405 0 +20.540541 0 +25.675676 0 +30.810811 0 +35.945946 0 +41.081081 0 +46.216216 0 +51.351351 0 +56.486486 0 +61.621622 3 +66.756757 21 +71.891892 39 +77.027027 26 +82.162162 32 +87.297297 14 +92.432432 11 +97.567568 8 +102.702703 2 +107.837838 6 +112.972973 3 +118.108108 2 +123.243243 3 +128.378378 1 +133.513514 2 +138.648649 5 +143.783784 7 +148.918919 16 +154.054054 24 +159.189189 23 +164.324324 18 +169.459459 22 +174.594595 16 +179.729730 29 +184.864865 12 +190.000000 0 diff --git a/files_xyz/others/water/w6/rda_O-O.dat b/files_xyz/others/water/w6/rda_O-O.dat index 3ead8da..40d3a67 100644 --- a/files_xyz/others/water/w6/rda_O-O.dat +++ b/files_xyz/others/water/w6/rda_O-O.dat @@ -1,58 +1,91 @@ -# distance [\AA] occurrence (total=174) -0.600000 0 -0.651786 0 -0.703571 0 -0.755357 0 -0.807143 0 -0.858929 0 -0.910714 0 -0.962500 0 -1.014286 0 -1.066071 0 -1.117857 0 -1.169643 0 -1.221429 0 -1.273214 0 -1.325000 0 -1.376786 0 -1.428571 0 -1.480357 0 -1.532143 0 -1.583929 0 -1.635714 0 -1.687500 0 -1.739286 0 -1.791071 0 -1.842857 0 -1.894643 0 -1.946429 0 -1.998214 0 -2.050000 0 -2.101786 0 -2.153571 0 -2.205357 0 -2.257143 0 -2.308929 0 -2.360714 0 -2.412500 0 -2.464286 0 -2.516071 0 -2.567857 0 -2.619643 0 -2.671429 1 -2.723214 5 -2.775000 30 -2.826786 32 -2.878571 39 -2.930357 33 -2.982143 22 -3.033929 9 -3.085714 1 -3.137500 1 -3.189286 0 -3.241071 0 -3.292857 1 -3.344643 0 -3.396429 0 -3.448214 0 -3.500000 0 +# distance [Angstrom] occurrence (total=308) +0.500000 0 +0.550562 0 +0.601124 0 +0.651685 0 +0.702247 0 +0.752809 0 +0.803371 0 +0.853933 0 +0.904494 0 +0.955056 0 +1.005618 0 +1.056180 0 +1.106742 0 +1.157303 0 +1.207865 0 +1.258427 0 +1.308989 0 +1.359551 0 +1.410112 0 +1.460674 0 +1.511236 0 +1.561798 0 +1.612360 0 +1.662921 0 +1.713483 0 +1.764045 0 +1.814607 0 +1.865169 0 +1.915730 0 +1.966292 0 +2.016854 0 +2.067416 0 +2.117978 0 +2.168539 0 +2.219101 0 +2.269663 0 +2.320225 0 +2.370787 0 +2.421348 0 +2.471910 0 +2.522472 0 +2.573034 0 +2.623596 1 +2.674157 5 +2.724719 30 +2.775281 32 +2.825843 39 +2.876404 33 +2.926966 22 +2.977528 9 +3.028090 1 +3.078652 1 +3.129213 0 +3.179775 0 +3.230337 1 +3.280899 0 +3.331461 0 +3.382022 0 +3.432584 0 +3.483146 1 +3.533708 4 +3.584270 3 +3.634831 1 +3.685393 2 +3.735955 0 +3.786517 1 +3.837079 5 +3.887640 3 +3.938202 8 +3.988764 10 +4.039326 3 +4.089888 4 +4.140449 2 +4.191011 3 +4.241573 1 +4.292135 5 +4.342697 5 +4.393258 7 +4.443820 9 +4.494382 5 +4.544944 6 +4.595506 7 +4.646067 5 +4.696629 5 +4.747191 10 +4.797753 1 +4.848315 2 +4.898876 6 +4.949438 3 +5.000000 7 diff --git a/files_xyz/others/water/w6/transfer_H-O-H.dat b/files_xyz/others/water/w6/transfer_H-O-H.dat new file mode 100644 index 0000000..dceb29f --- /dev/null +++ b/files_xyz/others/water/w6/transfer_H-O-H.dat @@ -0,0 +1,806 @@ +# q1 [Angstrom] q2 [Angstrom] + 0.0039390396 1.9412022550 + -0.3599268077 2.6689339497 + -0.9487587137 3.8465977617 + 0.3771651232 5.0354703023 + 0.9581936947 3.8734131593 + 0.9675477390 3.8547050706 + 0.3979958397 4.9938088693 + -0.5080584367 4.8449578294 + 0.4735852542 2.8816704475 + 0.4741567838 2.8805273883 + -0.3638658473 2.6610558704 + -0.9526977533 3.8387196824 + 0.5810285715 3.1190829130 + 0.5903826159 3.1003748242 + 0.0208307165 4.2394786229 + 0.9816436910 3.8977873209 + 0.9822152206 3.8966442617 + -0.0145434116 1.9491557479 + -0.5328039198 2.9856767644 + -0.4598788428 2.8398266102 + -0.5888319060 4.5664513771 + -0.5182605083 3.0147635875 + -0.4453354312 2.8689134334 + 0.0093540444 1.9383176812 + -0.5601978550 3.0774214799 + 0.4080610240 2.7522827260 + 0.4095036219 2.7493975300 + -0.5429057938 4.6542163615 + -0.5695518993 3.0587133912 + 0.0729250771 3.9054344499 + 0.0014425980 1.9332754821 + -0.9509668178 3.8380943136 + 0.3348432882 5.0244996287 + 0.9434869942 3.8072122167 + 0.9368268516 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0.0054919233 1.9291149448 diff --git a/files_xyz/others/water/w6/transfer_O-H-O.dat b/files_xyz/others/water/w6/transfer_O-H-O.dat index 8fa6af8..741389d 100644 --- a/files_xyz/others/water/w6/transfer_O-H-O.dat +++ b/files_xyz/others/water/w6/transfer_O-H-O.dat @@ -1,165 +1,346 @@ # q1 [Angstrom] q2 [Angstrom] - -0.1543532448 2.2446471644 - -0.4803177929 2.8932867007 - -0.4584801337 2.8629750003 - -0.4744793080 2.8923742665 - -0.4871261377 2.9143163360 - -0.4341675351 2.8171695250 - -0.4852623363 2.9106234641 - -0.4963916730 2.9355605115 - 0.0000000000 1.9346878607 - -0.5161834538 2.9636841134 - -0.4304755312 2.8120733304 - -0.5005986418 2.9432801646 - -0.4593439738 2.8656811108 + -0.9601800536 3.8694404414 -0.4699401554 2.8889606451 - -0.3526362485 2.6835150680 + -0.5869539701 3.1072321159 + -0.9819376318 3.8971994393 + 0.3526362485 2.6835150680 + 0.3865744998 4.9709661895 + 0.9529753421 3.8381645048 + 0.5287809815 2.9937226411 + -0.4107254003 4.8727354046 + -0.4951109133 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-0.4464041535 4.6727435747 + -0.4744793080 2.8923742665 + -0.4871261377 2.9143163360 + 0.9211255275 3.7910855099 + 0.9404619513 3.8210226941 diff --git a/functions.py b/functions.py index e89535d..8adab8e 100755 --- a/functions.py +++ b/functions.py @@ -418,7 +418,7 @@ def format_xyz(file_xyz): elif line_number > 2: # - checking length, four fields try: - assert len(values) == 4 + assert len(values) >= 4 except AssertionError as e: error_message += '\n | Not enough data for elements and coordinates.' error_message += '\n It must be: (element, x, y, z)' @@ -460,6 +460,7 @@ def format_xyz(file_xyz): if not error_message: df = pd.read_csv(file_xyz, delim_whitespace=True, + usecols=[0, 1, 2, 3], skiprows=2, header=None, names=["element", "x-coordinate", diff --git a/geo_test_pdb/.dihedral.txt.swp b/geo_test_pdb/.dihedral.txt.swp new file mode 100644 index 0000000000000000000000000000000000000000..4667b511824f7cfae634a972e4b0c79c85366a23 GIT binary patch literal 16384 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b/geo_test_pdb/0ZD_model.pdb new file mode 100644 index 0000000..2c13817 --- /dev/null +++ b/geo_test_pdb/0ZD_model.pdb @@ -0,0 +1,225 @@ +ATOM 1 O62 0ZD A 1 -16.202 18.781 -35.336 1.00 10.00 O +ATOM 2 C60 0ZD A 1 -16.663 19.920 -35.553 1.00 10.00 C +ATOM 3 O61 0ZD A 1 -16.903 20.277 -36.716 1.00 10.00 O +ATOM 4 C56 0ZD A 1 -16.953 20.857 -34.410 1.00 10.00 C +ATOM 5 C57 0ZD A 1 -18.450 20.786 -34.033 1.00 10.00 C +ATOM 6 C59 0ZD A 1 -18.804 21.710 -32.879 1.00 10.00 C +ATOM 7 C58 0ZD A 1 -19.029 19.391 -33.818 1.00 10.00 C +ATOM 8 N40 0ZD A 1 -15.967 20.685 -33.315 1.00 10.00 N +ATOM 9 S41 0ZD A 1 -14.862 21.721 -33.178 1.00 10.00 S +ATOM 10 O43 0ZD A 1 -15.375 23.018 -33.550 1.00 10.00 O +ATOM 11 C45 0ZD A 1 -13.666 21.295 -34.178 1.00 10.00 C +ATOM 12 C5A 0ZD A 1 -13.608 21.787 -35.489 1.00 10.00 C +ATOM 13 C49 0ZD A 1 -12.580 21.412 -36.358 1.00 10.00 C +ATOM 14 C48 0ZD A 1 -11.556 20.555 -35.938 1.00 10.00 C +ATOM 15 C50 0ZD A 1 -10.438 20.173 -36.850 1.00 10.00 C +ATOM 16 C55 0ZD A 1 -9.924 18.877 -36.889 1.00 10.00 C +ATOM 17 C54 0ZD A 1 -8.871 18.564 -37.754 1.00 10.00 C +ATOM 18 C53 0ZD A 1 -8.316 19.542 -38.575 1.00 10.00 C +ATOM 19 C52 0ZD A 1 -8.806 20.842 -38.528 1.00 10.00 C +ATOM 20 C51 0ZD A 1 -9.865 21.147 -37.670 1.00 10.00 C +ATOM 21 C47 0ZD A 1 -11.595 20.071 -34.623 1.00 10.00 C +ATOM 22 C46 0ZD A 1 -12.639 20.435 -33.755 1.00 10.00 C +ATOM 23 O42 0ZD A 1 -14.303 21.712 -31.839 1.00 10.00 O +ATOM 24 C39 0ZD A 1 -15.913 19.409 -32.579 1.00 10.00 C +ATOM 25 C38 0ZD A 1 -16.273 19.461 -31.104 1.00 10.00 C +ATOM 26 N37 0ZD A 1 -16.036 18.123 -30.578 1.00 10.00 N +ATOM 27 C35 0ZD A 1 -16.798 17.063 -30.835 1.00 10.00 C +ATOM 28 O36 0ZD A 1 -17.843 17.161 -31.482 1.00 10.00 O +ATOM 29 C33 0ZD A 1 -16.400 15.716 -30.280 1.00 10.00 C +ATOM 30 C32 0ZD A 1 -17.287 14.645 -30.364 1.00 10.00 C +ATOM 31 C31 0ZD A 1 -16.928 13.402 -29.843 1.00 10.00 C +ATOM 32 C30 0ZD A 1 -15.687 13.222 -29.239 1.00 10.00 C +ATOM 33 C34 0ZD A 1 -15.155 15.529 -29.668 1.00 10.00 C +ATOM 34 C29 0ZD A 1 -14.789 14.283 -29.148 1.00 10.00 C +ATOM 35 C27 0ZD A 1 -13.449 14.069 -28.495 1.00 10.00 C +ATOM 36 O28 0ZD A 1 -13.253 13.028 -27.868 1.00 10.00 O +ATOM 37 N26 0ZD A 1 -12.488 14.993 -28.605 1.00 10.00 N +ATOM 38 C25 0ZD A 1 -11.210 14.876 -27.900 1.00 10.00 C +ATOM 39 C24 0ZD A 1 -11.412 15.375 -26.475 1.00 10.00 C +ATOM 40 N16 0ZD A 1 -10.222 15.420 -25.603 1.00 10.00 N +ATOM 41 C17 0ZD A 1 -10.014 14.395 -24.551 1.00 10.00 C +ATOM 42 C21 0ZD A 1 -11.099 14.469 -23.506 1.00 10.00 C +ATOM 43 O23 0ZD A 1 -10.828 14.180 -22.324 1.00 10.00 O +ATOM 44 O22 0ZD A 1 -12.261 14.798 -23.804 1.00 10.00 O +ATOM 45 C18 0ZD A 1 -9.827 12.933 -24.999 1.00 10.00 C +ATOM 46 C20 0ZD A 1 -8.739 12.773 -26.054 1.00 10.00 C +ATOM 47 C19 0ZD A 1 -11.107 12.190 -25.375 1.00 10.00 C +ATOM 48 S13 0ZD A 1 -9.378 16.690 -25.588 1.00 10.00 S +ATOM 49 O14 0ZD A 1 -8.025 16.425 -25.183 1.00 10.00 O +ATOM 50 O15 0ZD A 1 -9.451 17.315 -26.887 1.00 10.00 O +ATOM 51 C10 0ZD A 1 -10.049 17.691 -24.490 1.00 10.00 C +ATOM 52 C9 0ZD A 1 -9.657 17.722 -23.139 1.00 10.00 C +ATOM 53 C8 0ZD A 1 -10.253 18.590 -22.217 1.00 10.00 C +ATOM 54 C11 0ZD A 1 -11.067 18.572 -24.877 1.00 10.00 C +ATOM 55 C12 0ZD A 1 -11.666 19.442 -23.963 1.00 10.00 C +ATOM 56 C7 0ZD A 1 -11.271 19.457 -22.619 1.00 10.00 C +ATOM 57 C1 0ZD A 1 -11.886 20.424 -21.661 1.00 10.00 C +ATOM 58 C6 0ZD A 1 -13.250 20.714 -21.686 1.00 10.00 C +ATOM 59 C5 0ZD A 1 -13.791 21.636 -20.787 1.00 10.00 C +ATOM 60 C4 0ZD A 1 -12.965 22.295 -19.879 1.00 10.00 C +ATOM 61 C3 0ZD A 1 -11.601 22.028 -19.863 1.00 10.00 C +ATOM 62 C2 0ZD A 1 -11.066 21.100 -20.749 1.00 10.00 C +ATOM 63 H1 0ZD A 1 -16.095 18.320 -36.160 1.00 10.00 H +ATOM 64 H2 0ZD A 1 -16.797 21.872 -34.805 1.00 10.00 H +ATOM 65 H3 0ZD A 1 -18.985 21.191 -34.905 1.00 10.00 H +ATOM 66 H4 0ZD A 1 -19.877 21.620 -32.653 1.00 10.00 H +ATOM 67 H5 0ZD A 1 -18.217 21.430 -31.992 1.00 10.00 H +ATOM 68 H6 0ZD A 1 -18.574 22.749 -33.157 1.00 10.00 H +ATOM 69 H7 0ZD A 1 -20.094 19.472 -33.556 1.00 10.00 H +ATOM 70 H8 0ZD A 1 -18.922 18.803 -34.742 1.00 10.00 H +ATOM 71 H9 0ZD A 1 -18.488 18.891 -33.001 1.00 10.00 H +ATOM 72 H10 0ZD A 1 -14.372 22.468 -35.834 1.00 10.00 H +ATOM 73 H11 0ZD A 1 -12.575 21.789 -37.370 1.00 10.00 H +ATOM 74 H12 0ZD A 1 -10.341 18.113 -36.249 1.00 10.00 H +ATOM 75 H13 0ZD A 1 -8.485 17.556 -37.786 1.00 10.00 H +ATOM 76 H14 0ZD A 1 -7.508 19.291 -39.246 1.00 10.00 H +ATOM 77 H15 0ZD A 1 -8.371 21.610 -39.150 1.00 10.00 H +ATOM 78 H16 0ZD A 1 -10.248 22.156 -37.640 1.00 10.00 H +ATOM 79 H17 0ZD A 1 -10.815 19.411 -34.273 1.00 10.00 H +ATOM 80 H18 0ZD A 1 -12.652 20.047 -32.747 1.00 10.00 H +ATOM 81 H19 0ZD A 1 -16.609 18.711 -33.068 1.00 10.00 H +ATOM 82 H20 0ZD A 1 -14.887 19.020 -32.659 1.00 10.00 H +ATOM 83 H21 0ZD A 1 -15.639 20.193 -30.583 1.00 10.00 H +ATOM 84 H22 0ZD A 1 -17.330 19.737 -30.979 1.00 10.00 H +ATOM 85 H23 0ZD A 1 -15.244 17.992 -29.981 1.00 10.00 H +ATOM 86 H24 0ZD A 1 -18.251 14.777 -30.832 1.00 10.00 H +ATOM 87 H25 0ZD A 1 -17.618 12.573 -29.909 1.00 10.00 H +ATOM 88 H26 0ZD A 1 -15.419 12.255 -28.839 1.00 10.00 H +ATOM 89 H27 0ZD A 1 -14.467 16.359 -29.596 1.00 10.00 H +ATOM 90 H28 0ZD A 1 -12.648 15.790 -29.188 1.00 10.00 H +ATOM 91 H29 0ZD A 1 -10.887 13.825 -27.885 1.00 10.00 H +ATOM 92 H30 0ZD A 1 -10.448 15.487 -28.405 1.00 10.00 H +ATOM 93 H31 0ZD A 1 -11.817 16.396 -26.536 1.00 10.00 H +ATOM 94 H32 0ZD A 1 -12.150 14.716 -25.995 1.00 10.00 H +ATOM 95 H33 0ZD A 1 -9.081 14.668 -24.037 1.00 10.00 H +ATOM 96 H34 0ZD A 1 -11.610 14.261 -21.790 1.00 10.00 H +ATOM 97 H35 0ZD A 1 -9.444 12.411 -24.110 1.00 10.00 H +ATOM 98 H36 0ZD A 1 -7.840 13.323 -25.740 1.00 10.00 H +ATOM 99 H37 0ZD A 1 -8.494 11.707 -26.170 1.00 10.00 H +ATOM 100 H38 0ZD A 1 -9.098 13.173 -27.014 1.00 10.00 H +ATOM 101 H39 0ZD A 1 -11.860 12.334 -24.587 1.00 10.00 H +ATOM 102 H40 0ZD A 1 -11.493 12.583 -26.327 1.00 10.00 H +ATOM 103 H41 0ZD A 1 -10.890 11.117 -25.483 1.00 10.00 H +ATOM 104 H42 0ZD A 1 -8.874 17.057 -22.804 1.00 10.00 H +ATOM 105 H43 0ZD A 1 -9.924 18.589 -21.188 1.00 10.00 H +ATOM 106 H44 0ZD A 1 -11.396 18.579 -25.906 1.00 10.00 H +ATOM 107 H45 0ZD A 1 -12.444 20.112 -24.297 1.00 10.00 H +ATOM 108 H46 0ZD A 1 -13.891 20.223 -22.404 1.00 10.00 H +ATOM 109 H47 0ZD A 1 -14.852 21.838 -20.796 1.00 10.00 H +ATOM 110 H48 0ZD A 1 -13.384 23.012 -19.189 1.00 10.00 H +ATOM 111 H49 0ZD A 1 -10.958 22.541 -19.163 1.00 10.00 H +ATOM 112 H50 0ZD A 1 -10.005 20.898 -20.734 1.00 10.00 H +CONECT 1 2 63 +CONECT 2 1 3 4 +CONECT 3 2 +CONECT 4 2 5 8 64 +CONECT 5 4 6 7 65 +CONECT 6 5 66 67 68 +CONECT 7 5 69 70 71 +CONECT 8 4 9 24 +CONECT 9 8 10 11 23 +CONECT 10 9 +CONECT 11 9 12 22 +CONECT 12 11 13 72 +CONECT 13 12 14 73 +CONECT 14 13 15 21 +CONECT 15 14 16 20 +CONECT 16 15 17 74 +CONECT 17 16 18 75 +CONECT 18 17 19 76 +CONECT 19 18 20 77 +CONECT 20 15 19 78 +CONECT 21 14 22 79 +CONECT 22 11 21 80 +CONECT 23 9 +CONECT 24 8 25 81 82 +CONECT 25 24 26 83 84 +CONECT 26 25 27 85 +CONECT 27 26 28 29 +CONECT 28 27 +CONECT 29 27 30 33 +CONECT 30 29 31 86 +CONECT 31 30 32 87 +CONECT 32 31 34 88 +CONECT 33 29 34 89 +CONECT 34 32 33 35 +CONECT 35 34 36 37 +CONECT 36 35 +CONECT 37 35 38 90 +CONECT 38 37 39 91 92 +CONECT 39 38 40 93 94 +CONECT 40 39 41 48 +CONECT 41 40 42 45 95 +CONECT 42 41 43 44 +CONECT 43 42 96 +CONECT 44 42 +CONECT 45 41 46 47 97 +CONECT 46 45 98 99 100 +CONECT 47 45 101 102 103 +CONECT 48 40 49 50 51 +CONECT 49 48 +CONECT 50 48 +CONECT 51 48 52 54 +CONECT 52 51 53 104 +CONECT 53 52 56 105 +CONECT 54 51 55 106 +CONECT 55 54 56 107 +CONECT 56 53 55 57 +CONECT 57 56 58 62 +CONECT 58 57 59 108 +CONECT 59 58 60 109 +CONECT 60 59 61 110 +CONECT 61 60 62 111 +CONECT 62 57 61 112 +CONECT 63 1 +CONECT 64 4 +CONECT 65 5 +CONECT 66 6 +CONECT 67 6 +CONECT 68 6 +CONECT 69 7 +CONECT 70 7 +CONECT 71 7 +CONECT 72 12 +CONECT 73 13 +CONECT 74 16 +CONECT 75 17 +CONECT 76 18 +CONECT 77 19 +CONECT 78 20 +CONECT 79 21 +CONECT 80 22 +CONECT 81 24 +CONECT 82 24 +CONECT 83 25 +CONECT 84 25 +CONECT 85 26 +CONECT 86 30 +CONECT 87 31 +CONECT 88 32 +CONECT 89 33 +CONECT 90 37 +CONECT 91 38 +CONECT 92 38 +CONECT 93 39 +CONECT 94 39 +CONECT 95 41 +CONECT 96 43 +CONECT 97 45 +CONECT 98 46 +CONECT 99 46 +CONECT 100 46 +CONECT 101 47 +CONECT 102 47 +CONECT 103 47 +CONECT 104 52 +CONECT 105 53 +CONECT 106 54 +CONECT 107 55 +CONECT 108 58 +CONECT 109 59 +CONECT 110 60 +CONECT 111 61 +CONECT 112 62 +END diff --git a/geo_test_pdb/0zd.xyz b/geo_test_pdb/0zd.xyz new file mode 100644 index 0000000..23bd9e3 --- /dev/null +++ b/geo_test_pdb/0zd.xyz @@ -0,0 +1,114 @@ + 112 +Chemical Component 0ZD, taken from http://ligand-expo.rcsb.org/reports/0/0ZD/index.html +O62 -16.202 18.781 -35.336 O 1 O62 +C60 -16.663 19.920 -35.553 C 2 C60 +O61 -16.903 20.277 -36.716 O 3 O61 +C56 -16.953 20.857 -34.410 C 4 C56 +C57 -18.450 20.786 -34.033 C 5 C57 +C59 -18.804 21.710 -32.879 C 6 C59 +C58 -19.029 19.391 -33.818 C 7 C58 +N40 -15.967 20.685 -33.315 N 8 N40 +S41 -14.862 21.721 -33.178 S 9 S41 +O43 -15.375 23.018 -33.550 O 10 O43 +C45 -13.666 21.295 -34.178 C 11 C45 +C5A -13.608 21.787 -35.489 C 12 C5A +C49 -12.580 21.412 -36.358 C 13 C49 +C48 -11.556 20.555 -35.938 C 14 C48 +C50 -10.438 20.173 -36.850 C 15 C50 +C55 -9.924 18.877 -36.889 C 16 C55 +C54 -8.871 18.564 -37.754 C 17 C54 +C53 -8.316 19.542 -38.575 C 18 C53 +C52 -8.806 20.842 -38.528 C 19 C52 +C51 -9.865 21.147 -37.670 C 20 C51 +C47 -11.595 20.071 -34.623 C 21 C47 +C46 -12.639 20.435 -33.755 C 22 C46 +O42 -14.303 21.712 -31.839 O 23 O42 +C39 -15.913 19.409 -32.579 C 24 C39 +C38 -16.273 19.461 -31.104 C 25 C38 +N37 -16.036 18.123 -30.578 N 26 N37 +C35 -16.798 17.063 -30.835 C 27 C35 +O36 -17.843 17.161 -31.482 O 28 O36 +C33 -16.400 15.716 -30.280 C 29 C33 +C32 -17.287 14.645 -30.364 C 30 C32 +C31 -16.928 13.402 -29.843 C 31 C31 +C30 -15.687 13.222 -29.239 C 32 C30 +C34 -15.155 15.529 -29.668 C 33 C34 +C29 -14.789 14.283 -29.148 C 34 C29 +C27 -13.449 14.069 -28.495 C 35 C27 +O28 -13.253 13.028 -27.868 O 36 O28 +N26 -12.488 14.993 -28.605 N 37 N26 +C25 -11.210 14.876 -27.900 C 38 C25 +C24 -11.412 15.375 -26.475 C 39 C24 +N16 -10.222 15.420 -25.603 N 40 N16 +C17 -10.014 14.395 -24.551 C 41 C17 +C21 -11.099 14.469 -23.506 C 42 C21 +O23 -10.828 14.180 -22.324 O 43 O23 +O22 -12.261 14.798 -23.804 O 44 O22 +C18 -9.827 12.933 -24.999 C 45 C18 +C20 -8.739 12.773 -26.054 C 46 C20 +C19 -11.107 12.190 -25.375 C 47 C19 +S13 -9.378 16.690 -25.588 S 48 S13 +O14 -8.025 16.425 -25.183 O 49 O14 +O15 -9.451 17.315 -26.887 O 50 O15 +C10 -10.049 17.691 -24.490 C 51 C10 +C9 -9.657 17.722 -23.139 C 52 C9 +C8 -10.253 18.590 -22.217 C 53 C8 +C11 -11.067 18.572 -24.877 C 54 C11 +C12 -11.666 19.442 -23.963 C 55 C12 +C7 -11.271 19.457 -22.619 C 56 C7 +C1 -11.886 20.424 -21.661 C 57 C1 +C6 -13.250 20.714 -21.686 C 58 C6 +C5 -13.791 21.636 -20.787 C 59 C5 +C4 -12.965 22.295 -19.879 C 60 C4 +C3 -11.601 22.028 -19.863 C 61 C3 +C2 -11.066 21.100 -20.749 C 62 C2 +H1 -16.095 18.320 -36.160 H 63 H1 +H2 -16.797 21.872 -34.805 H 64 H2 +H3 -18.985 21.191 -34.905 H 65 H3 +H4 -19.877 21.620 -32.653 H 66 H4 +H5 -18.217 21.430 -31.992 H 67 H5 +H6 -18.574 22.749 -33.157 H 68 H6 +H7 -20.094 19.472 -33.556 H 69 H7 +H8 -18.922 18.803 -34.742 H 70 H8 +H9 -18.488 18.891 -33.001 H 71 H9 +H10 -14.372 22.468 -35.834 H 72 H10 +H11 -12.575 21.789 -37.370 H 73 H11 +H12 -10.341 18.113 -36.249 H 74 H12 +H13 -8.485 17.556 -37.786 H 75 H13 +H14 -7.508 19.291 -39.246 H 76 H14 +H15 -8.371 21.610 -39.150 H 77 H15 +H16 -10.248 22.156 -37.640 H 78 H16 +H17 -10.815 19.411 -34.273 H 79 H17 +H18 -12.652 20.047 -32.747 H 80 H18 +H19 -16.609 18.711 -33.068 H 81 H19 +H20 -14.887 19.020 -32.659 H 82 H20 +H21 -15.639 20.193 -30.583 H 83 H21 +H22 -17.330 19.737 -30.979 H 84 H22 +H23 -15.244 17.992 -29.981 H 85 H23 +H24 -18.251 14.777 -30.832 H 86 H24 +H25 -17.618 12.573 -29.909 H 87 H25 +H26 -15.419 12.255 -28.839 H 88 H26 +H27 -14.467 16.359 -29.596 H 89 H27 +H28 -12.648 15.790 -29.188 H 90 H28 +H29 -10.887 13.825 -27.885 H 91 H29 +H30 -10.448 15.487 -28.405 H 92 H30 +H31 -11.817 16.396 -26.536 H 93 H31 +H32 -12.150 14.716 -25.995 H 94 H32 +H33 -9.081 14.668 -24.037 H 95 H33 +H34 -11.610 14.261 -21.790 H 96 H34 +H35 -9.444 12.411 -24.110 H 97 H35 +H36 -7.840 13.323 -25.740 H 98 H36 +H37 -8.494 11.707 -26.170 H 99 H37 +H38 -9.098 13.173 -27.014 H 100 H38 +H39 -11.860 12.334 -24.587 H 101 H39 +H40 -11.493 12.583 -26.327 H 102 H40 +H41 -10.890 11.117 -25.483 H 103 H41 +H42 -8.874 17.057 -22.804 H 104 H42 +H43 -9.924 18.589 -21.188 H 105 H43 +H44 -11.396 18.579 -25.906 H 106 H44 +H45 -12.444 20.112 -24.297 H 107 H45 +H46 -13.891 20.223 -22.404 H 108 H46 +H47 -14.852 21.838 -20.796 H 109 H47 +H48 -13.384 23.012 -19.189 H 110 H48 +H49 -10.958 22.541 -19.163 H 111 H49 +H50 -10.005 20.898 -20.734 H 112 H50 diff --git a/geo_test_pdb/angle.txt b/geo_test_pdb/angle.txt new file mode 100644 index 0000000..069b4a0 --- /dev/null +++ b/geo_test_pdb/angle.txt @@ -0,0 +1,141 @@ +Bond Angles for 0ZD +Atom_I Atom_J Atom_K Angle_(Experimental_Model) +C53 C52 C51 119.5 +C52 C53 H14 120.1 +C53 C52 H15 120.2 +C53 C54 H13 119.7 +C51 C52 H15 120.3 +C52 C51 H16 119.3 +C54 C55 H12 119.9 +C50 C48 C47 120.4 +O61 C60 C56 119.7 +C49 C48 C47 118.2 +C48 C49 H11 119.4 +C49 C5A H10 119.4 +C48 C47 C46 120.7 +C48 C47 H17 119.7 +C60 O62 H1 109.5 +C60 C56 C57 110.1 +C60 C56 N40 111.1 +C60 C56 H2 105.9 +C5A C45 C46 117.8 +C45 C46 C47 121.0 +C46 C47 H17 119.6 +C47 C46 H18 119.5 +C57 C56 N40 117.3 +C56 C57 C58 116.4 +C56 C57 C59 112.5 +C57 C56 H2 105.5 +C56 C57 H3 105.1 +C56 N40 S41 118.1 +C56 N40 C39 119.6 +N40 C56 H2 106.1 +C45 C46 H18 119.5 +C45 S41 O42 106.5 +C59 C57 C58 111.1 +C58 C57 H3 105.3 +C57 C58 H7 109.5 +C57 C58 H8 109.5 +C57 C58 H9 109.5 +C59 C57 H3 105.3 +C57 C59 H4 109.5 +C57 C59 H5 109.5 +C57 C59 H6 109.5 +O43 S41 O42 112.4 +S41 N40 C39 121.2 +N40 S41 O42 111.0 +N40 C39 C38 116.5 +N40 C39 H19 107.7 +N40 C39 H20 107.7 +C39 C38 N37 106.3 +C38 C39 H19 107.7 +C38 C39 H20 107.7 +C39 C38 H21 110.3 +C39 C38 H22 110.3 +O36 C35 C33 119.1 +N37 C38 H21 110.3 +N37 C38 H22 110.2 +C38 N37 H23 117.7 +C35 N37 H23 117.7 +C35 C33 C34 120.9 +C32 C33 C34 119.3 +C32 C31 C30 120.5 +C31 C32 H24 120.0 +C32 C31 H25 119.8 +C33 C34 C29 120.9 +C33 C34 H27 119.5 +C31 C30 C29 120.3 +C30 C31 H25 119.8 +C31 C30 H26 119.8 +C30 C29 C34 119.0 +C34 C29 C27 121.4 +C29 C34 H27 119.5 +C30 C29 C27 119.6 +C29 C30 H26 119.8 +C29 C27 O28 118.9 +N26 C25 C24 108.0 +C25 N26 H28 118.9 +N26 C25 H29 109.8 +N26 C25 H30 109.8 +C25 C24 N16 117.1 +C24 C25 H29 109.8 +C24 C25 H30 109.8 +C25 C24 H31 107.5 +C25 C24 H32 107.5 +O15 S13 C10 108.6 +C24 N16 S13 118.5 +C24 N16 C17 120.7 +N16 C24 H31 107.5 +N16 C24 H32 107.5 +C20 C18 H35 105.1 +C17 N16 S13 119.4 +N16 S13 O14 111.7 +N16 S13 C10 106.9 +N16 C17 C21 110.9 +N16 C17 H33 106.2 +O14 S13 C10 108.1 +S13 C10 C9 123.1 +C19 C18 H35 105.1 +C18 C17 H33 105.6 +C11 C12 C7 120.9 +C12 C11 H44 119.2 +C11 C12 H45 119.5 +C17 C21 O23 119.3 +C21 C17 H33 105.9 +C10 C9 C8 121.8 +C10 C9 H42 119.1 +C12 C7 C1 120.4 +C7 C12 H45 119.6 +C21 O23 H34 109.5 +C8 C9 H42 119.1 +C9 C8 H43 119.8 +C7 C8 H43 119.8 +C7 C1 C2 119.3 +C6 C1 C2 118.9 +C6 C5 C4 120.1 +C5 C6 H46 119.9 +C6 C5 H47 119.9 +C1 C2 C3 120.8 +C1 C2 H50 119.6 +C5 C4 C3 119.9 +C4 C5 H47 120.0 +C5 C4 H48 120.0 +C2 C3 H49 120.1 +C3 C4 H48 120.1 +C4 C3 H49 120.0 +H4 C59 H5 109.5 +H4 C59 H6 109.5 +H5 C59 H6 109.4 +H7 C58 H8 109.5 +H7 C58 H9 109.4 +H8 C58 H9 109.4 +H19 C39 H20 109.5 +H21 C38 H22 109.5 +H29 C25 H30 109.5 +H31 C24 H32 109.5 +H36 C20 H37 109.4 +H36 C20 H38 109.5 +H37 C20 H38 109.5 +H39 C19 H40 109.5 +H39 C19 H41 109.5 +H40 C19 H41 109.4 diff --git a/geo_test_pdb/bond_distance.txt b/geo_test_pdb/bond_distance.txt new file mode 100644 index 0000000..6df9055 --- /dev/null +++ b/geo_test_pdb/bond_distance.txt @@ -0,0 +1,118 @@ +Bond Distances for 0ZD +Atom_I Atom_J Distance_(Experimental_Model) +C53 C52 1.390 +C53 C54 1.392 +C52 C51 1.397 +C54 C55 1.398 +C51 C50 1.396 +C55 C50 1.395 +C50 C48 1.493 +O61 C60 1.240 +C49 C48 1.400 +C49 C5A 1.397 +C48 C47 1.402 +C60 O62 1.248 +C60 C56 1.506 +C5A C45 1.401 +C47 C46 1.406 +C56 C57 1.545 +C56 N40 1.484 +C45 C46 1.405 +C45 S41 1.616 +C57 C58 1.526 +C57 C59 1.520 +O43 S41 1.444 +N40 S41 1.521 +N40 C39 1.474 +S41 O42 1.451 +C39 C38 1.519 +O36 C35 1.233 +C38 N37 1.457 +C35 N37 1.331 +C35 C33 1.510 +C32 C33 1.393 +C32 C31 1.395 +C33 C34 1.400 +C31 C30 1.392 +C34 C29 1.399 +C30 C29 1.393 +C29 C27 1.506 +N26 C27 1.338 +N26 C25 1.464 +C27 O28 1.231 +C25 C24 1.523 +O15 S13 1.443 +C24 N16 1.476 +C20 C18 1.524 +N16 S13 1.525 +N16 C17 1.483 +S13 O14 1.437 +S13 C10 1.630 +C19 C18 1.527 +C18 C17 1.540 +C11 C10 1.401 +C11 C12 1.397 +C17 C21 1.508 +C10 C9 1.407 +C12 C7 1.401 +O22 C21 1.244 +C21 O23 1.247 +C9 C8 1.400 +C7 C8 1.396 +C7 C1 1.494 +C6 C1 1.395 +C6 C5 1.397 +C1 C2 1.400 +C5 C4 1.393 +C2 C3 1.390 +C4 C3 1.390 +O62 H1 0.950 +C56 H2 1.100 +C57 H3 1.100 +C59 H4 1.100 +C59 H5 1.100 +C59 H6 1.100 +C58 H7 1.100 +C58 H8 1.100 +C58 H9 1.100 +C5A H10 1.080 +C49 H11 1.080 +C55 H12 1.080 +C54 H13 1.080 +C53 H14 1.080 +C52 H15 1.080 +C51 H16 1.080 +C47 H17 1.080 +C46 H18 1.080 +C39 H19 1.100 +C39 H20 1.100 +C38 H21 1.100 +C38 H22 1.100 +N37 H23 1.000 +C32 H24 1.080 +C31 H25 1.081 +C30 H26 1.080 +C34 H27 1.080 +N26 H28 1.000 +C25 H29 1.100 +C25 H30 1.100 +C24 H31 1.100 +C24 H32 1.100 +C17 H33 1.100 +O23 H34 0.950 +C18 H35 1.100 +C20 H36 1.100 +C20 H37 1.100 +C20 H38 1.100 +C19 H39 1.099 +C19 H40 1.100 +C19 H41 1.100 +C9 H42 1.081 +C8 H43 1.080 +C11 H44 1.080 +C12 H45 1.080 +C6 H46 1.081 +C5 H47 1.080 +C4 H48 1.080 +C3 H49 1.080 +C2 H50 1.080 diff --git a/geo_test_pdb/dihedral.txt b/geo_test_pdb/dihedral.txt new file mode 100644 index 0000000..975410a --- /dev/null +++ b/geo_test_pdb/dihedral.txt @@ -0,0 +1,434 @@ +Torsion Angles for 0ZD +Atom_I Atom_J Atom_K Atom_L Angle_(Experimental_Model) +C52 C53 C54 H13 180.4 +C51 C52 C53 H15 180.0 +C53 C52 C51 H16 180.4 +C53 C54 C55 H12 180.6 +C51 C52 C53 H14 179.0 +C53 C52 C51 H15 180.0 +C51 C50 C48 C47 222.4 +C55 C50 C48 C47 40.9 +C49 C48 C50 C47 179.2 +C50 C48 C49 H11 1.4 +C50 C48 C47 C46 179.5 +C50 C48 C47 H17 359.5 +O61 C60 O62 H1 360.0 +O61 C60 C56 C57 81.9 +O61 C60 C56 N40 213.5 +O61 C60 C56 H2 328.3 +C50 C48 C49 C47 180.8 +C48 C49 C5A H10 178.6 +C49 C48 C47 C46 0.2 +C49 C48 C47 H17 180.2 +C49 C5A C45 C46 1.4 +C47 C48 C49 H11 180.6 +C45 C46 C47 C48 359.8 +C46 C47 C48 H17 180.0 +C48 C47 C46 H18 179.7 +C56 C60 O62 H1 178.9 +C57 C56 C60 N40 228.4 +C60 C56 C57 C58 50.0 +C60 C56 C57 C59 179.8 +C57 C56 C60 H2 113.6 +C60 C56 C57 H3 294.0 +C60 C56 N40 S41 102.8 +C60 C56 N40 C39 295.1 +N40 C56 C60 H2 245.2 +C5A C45 C46 C47 359.4 +C5A C45 C46 H18 179.4 +C5A C45 S41 O42 211.1 +C48 C47 C46 H17 180.0 +C45 C46 C47 H18 180.0 +C60 C56 C57 N40 128.3 +C60 C56 C57 H2 246.2 +C57 C56 N40 S41 230.6 +C57 C56 N40 C39 62.9 +N40 C56 C57 H2 117.9 +C59 C57 C56 C58 129.9 +C58 C57 C56 H3 116.0 +C56 C57 C58 H7 180.0 +C56 C57 C58 H8 300.0 +C56 C57 C58 H9 60.0 +C59 C57 C56 H3 245.9 +C56 C57 C59 H4 180.0 +C56 C57 C59 H5 300.0 +C56 C57 C59 H6 60.0 +C60 C56 N40 C57 232.2 +C60 C56 N40 H2 114.7 +N40 C56 C57 C58 281.7 +N40 C56 C57 C59 51.5 +C57 C56 N40 H2 242.5 +N40 C56 C57 H3 165.7 +S41 N40 C56 C39 167.7 +C56 N40 S41 O42 159.0 +C56 N40 C39 C38 244.5 +C56 N40 C39 H19 5.5 +C56 N40 C39 H20 123.5 +C48 C47 C46 C45 359.8 +C45 C46 C47 H17 179.8 +C47 C46 C45 H18 180.0 +C46 C45 S41 O42 30.2 +O43 S41 C45 O42 121.9 +C45 S41 N40 C39 82.7 +N40 S41 C45 O42 240.9 +C58 C57 C56 N40 281.7 +C56 C57 C58 C59 130.5 +C58 C57 C56 H2 163.8 +C56 C57 C58 H3 244.1 +C59 C57 C58 H3 113.6 +C58 C57 C59 H4 312.5 +C58 C57 C59 H5 72.5 +C58 C57 C59 H6 192.5 +H7 C58 C57 H8 240.0 +H7 C58 C57 H9 120.0 +H8 C58 C57 H9 240.0 +C59 C57 C56 N40 51.5 +C56 C57 C59 C58 227.5 +C59 C57 C56 H2 293.7 +C56 C57 C59 H3 114.0 +C58 C57 C59 H3 246.5 +C59 C57 C58 H7 49.5 +C59 C57 C58 H8 169.5 +C59 C57 C58 H9 289.5 +H4 C59 C57 H5 240.0 +H4 C59 C57 H6 120.0 +H5 C59 C57 H6 240.0 +C45 S41 O43 O42 241.6 +O43 S41 N40 C39 202.1 +N40 S41 O43 O42 123.7 +C56 N40 S41 C39 192.5 +S41 N40 C56 H2 348.2 +C45 S41 N40 O42 116.2 +O43 S41 N40 O42 235.5 +S41 N40 C39 C38 77.2 +S41 N40 C39 H19 198.2 +S41 N40 C39 H20 316.1 +C56 N40 C39 S41 167.3 +C39 N40 C56 H2 180.4 +C39 N40 S41 O42 326.5 +N40 C39 C38 N37 184.8 +C38 C39 N40 H19 239.0 +C38 C39 N40 H20 121.0 +N40 C39 C38 H21 304.3 +N40 C39 C38 H22 65.3 +H19 C39 N40 H20 242.0 +O42 S41 N40 C39 326.5 +N40 C39 C38 H19 121.0 +N40 C39 C38 H20 239.0 +N37 C38 C39 H21 240.5 +N37 C38 C39 H22 119.5 +C39 C38 N37 H23 107.6 +H19 C39 C38 H20 117.9 +H21 C38 C39 H22 239.0 +O36 C35 N37 H23 174.7 +O36 C35 C33 C34 172.9 +N37 C38 C39 H19 63.8 +N37 C38 C39 H20 305.8 +C39 C38 N37 H21 119.5 +C39 C38 N37 H22 240.5 +C35 N37 C38 H23 180.0 +H21 C38 N37 H22 121.0 +C35 N37 C38 H21 168.1 +C35 N37 C38 H22 47.1 +C38 N37 C35 H23 180.0 +C33 C35 N37 H23 357.0 +C32 C33 C35 C34 179.3 +C35 C33 C34 C29 179.7 +C35 C33 C34 H27 359.7 +C35 C33 C32 C34 180.7 +C32 C33 C34 C29 0.3 +C32 C33 C34 H27 180.4 +C31 C32 C33 C34 359.9 +C32 C31 C30 C29 0.0 +C30 C31 C32 H25 180.0 +C32 C31 C30 H26 180.0 +C30 C29 C34 C33 359.6 +C33 C34 C29 C27 179.6 +C29 C34 C33 H27 180.0 +C30 C31 C32 H24 179.9 +C32 C31 C30 H25 180.0 +C31 C30 C29 C34 0.2 +C31 C30 C29 C27 180.2 +C29 C30 C31 H26 180.0 +C33 C34 C29 H27 180.0 +C30 C29 C34 C27 180.0 +C34 C29 C30 H26 180.2 +C34 C29 C27 O28 168.6 +C33 C34 C29 C30 359.6 +C29 C30 C31 H25 180.0 +C31 C30 C29 H26 180.0 +C34 C29 C30 C27 180.0 +C30 C29 C34 H27 179.6 +C30 C29 C27 O28 348.6 +C30 C29 C27 C34 180.0 +C27 C29 C34 H27 359.6 +C27 C29 C30 H26 0.2 +N26 C25 C24 N16 183.5 +C24 C25 N26 H29 240.3 +C24 C25 N26 H30 119.8 +N26 C25 C24 H31 304.6 +N26 C25 C24 H32 62.4 +H29 C25 N26 H30 239.5 +C24 C25 N26 H28 97.9 +N26 C25 C24 H29 119.7 +N26 C25 C24 H30 240.2 +C25 C24 N16 S13 89.3 +C25 C24 N16 C17 256.0 +N16 C24 C25 H31 238.9 +N16 C24 C25 H32 121.1 +H29 C25 C24 H30 120.5 +H31 C24 C25 H32 242.2 +N16 S13 O15 C10 116.0 +O14 S13 O15 C10 240.4 +O15 S13 C10 C9 209.0 +N16 C24 C25 H29 63.7 +N16 C24 C25 H30 303.3 +C25 C24 N16 H31 121.1 +C25 C24 N16 H32 238.9 +C17 N16 C24 S13 166.6 +C24 N16 S13 O14 204.4 +C24 N16 S13 C10 86.3 +C24 N16 C17 C21 295.9 +C24 N16 C17 H33 181.3 +H31 C24 N16 H32 117.8 +C19 C18 C20 H35 246.4 +C20 C18 C17 H33 293.9 +O15 S13 N16 C10 242.8 +C24 N16 S13 C17 166.8 +S13 N16 C24 H31 328.3 +S13 N16 C24 H32 210.4 +S13 N16 C17 C21 102.4 +S13 N16 C17 H33 347.8 +O14 S13 N16 C10 118.1 +N16 S13 C10 C9 91.7 +C24 N16 C17 S13 193.5 +C17 N16 C24 H31 134.9 +C17 N16 C24 H32 17.1 +C17 N16 S13 O14 37.6 +C17 N16 S13 C10 279.5 +C18 C17 N16 H33 242.0 +N16 C17 C21 O23 212.3 +C21 C17 N16 H33 114.6 +O15 S13 O14 C10 119.9 +N16 S13 O14 C10 242.7 +O14 S13 C10 C9 331.3 +N16 S13 C10 O14 120.4 +S13 C10 C9 C8 180.2 +S13 C10 C9 H42 0.2 +C20 C18 C19 H35 113.7 +C19 C18 C17 H33 163.1 +C18 C17 N16 S13 229.8 +N16 C17 C18 H33 118.3 +C21 C17 C18 H33 246.3 +C11 C10 C9 H42 180.0 +C11 C12 C7 C1 177.9 +C7 C12 C11 H45 180.0 +C21 C17 N16 S13 102.4 +N16 C17 C21 H33 245.2 +C18 C17 C21 H33 113.5 +C17 C21 O23 H34 180.8 +C8 C9 C10 H42 180.0 +C10 C9 C8 H43 180.2 +C7 C12 C11 H44 179.7 +C11 C12 C7 H45 180.0 +C12 C7 C8 H43 179.4 +C12 C7 C1 C2 223.3 +O22 C21 C17 H33 147.9 +O22 C21 O23 H34 0.0 +O23 C21 C17 H33 327.1 +C10 C9 C8 H42 180.0 +C7 C8 C9 H43 180.0 +C7 C8 C9 H42 180.3 +C9 C8 C7 H43 180.0 +C1 C7 C12 H45 357.9 +C1 C7 C8 H43 2.2 +C6 C1 C7 C2 177.3 +C7 C1 C2 C3 178.6 +C7 C1 C2 H50 358.6 +C7 C1 C6 C2 182.7 +C6 C1 C2 C3 1.2 +C6 C1 C2 H50 181.2 +C5 C6 C1 C2 358.1 +C6 C5 C4 C3 359.6 +C4 C5 C6 H47 180.0 +C6 C5 C4 H48 179.6 +C1 C2 C3 H49 179.9 +C4 C5 C6 H46 181.5 +C6 C5 C4 H47 180.0 +C3 C4 C5 H48 180.0 +C5 C4 C3 H49 179.7 +C1 C2 C3 H50 180.0 +C2 C3 C4 H48 179.7 +C4 C3 C2 H49 180.0 +C1 C2 C3 C4 359.9 +C3 C4 C5 H47 179.6 +C5 C4 C3 H48 180.0 +C2 C3 C4 H49 180.0 +C60 C56 H2 C57 116.7 +C60 C56 H2 N40 241.8 +C57 C56 H2 N40 125.1 +H2 C56 C57 C58 163.8 +H2 C56 C57 C59 293.7 +H2 C56 C57 H3 47.8 +H2 C56 N40 S41 348.2 +H2 C56 N40 C39 180.4 +H3 C57 C56 N40 165.7 +C56 C57 H3 C58 123.4 +C56 C57 H3 C59 241.0 +H3 C57 C56 H2 47.8 +C59 C57 H3 C58 242.5 +H3 C57 C58 H7 295.9 +H3 C57 C58 H8 55.9 +H3 C57 C58 H9 175.9 +H3 C57 C59 H4 66.0 +H3 C57 C59 H5 186.1 +H3 C57 C59 H6 306.0 +H4 C59 C57 C58 312.5 +H4 C59 C57 H3 66.0 +C57 C59 H4 H5 120.0 +C57 C59 H4 H6 240.0 +H5 C59 H4 H6 120.0 +H5 C59 C57 C58 72.5 +H5 C59 C57 H3 186.1 +C57 C59 H5 H4 240.0 +C57 C59 H5 H6 120.0 +H4 C59 H5 H6 240.0 +H6 C59 C57 C58 192.5 +H6 C59 C57 H3 306.0 +C57 C59 H6 H4 120.0 +C57 C59 H6 H5 240.0 +H4 C59 H6 H5 120.0 +H7 C58 C57 H3 295.9 +C57 C58 H7 H8 120.0 +C57 C58 H7 H9 240.0 +H8 C58 H7 H9 120.0 +H8 C58 C57 H3 55.9 +C57 C58 H8 H7 240.0 +C57 C58 H8 H9 120.0 +H7 C58 H8 H9 240.0 +H9 C58 C57 H3 175.9 +C57 C58 H9 H7 120.0 +C57 C58 H9 H8 240.0 +H7 C58 H9 H8 120.0 +H10 C5A C45 C46 181.4 +H11 C49 C48 C47 180.6 +H11 C49 C5A H10 358.6 +H13 C54 C55 H12 0.6 +H14 C53 C52 C51 179.0 +H14 C53 C52 H15 359.0 +H14 C53 C54 H13 0.5 +C53 C52 H15 C51 180.0 +H15 C52 C53 H14 359.0 +H15 C52 C51 H16 0.4 +H16 C51 C52 H15 0.4 +C48 C47 H17 C46 180.0 +H17 C47 C46 H18 359.8 +C45 C46 H18 C47 180.0 +H18 C46 C47 H17 359.8 +N40 C39 H19 C38 233.6 +N40 C39 H19 H20 116.8 +H19 C39 C38 N37 63.8 +C38 C39 H19 H20 243.2 +H19 C39 C38 H21 183.3 +H19 C39 C38 H22 304.3 +N40 C39 H20 C38 126.4 +N40 C39 H20 H19 243.2 +H20 C39 C38 N37 305.8 +C38 C39 H20 H19 116.8 +H20 C39 C38 H21 65.3 +H20 C39 C38 H22 186.3 +C39 C38 H21 N37 242.9 +H21 C38 C39 H19 183.3 +H21 C38 C39 H20 65.3 +C39 C38 H21 H22 121.5 +N37 C38 H21 H22 238.6 +H21 C38 N37 H23 348.1 +C39 C38 H22 N37 117.1 +H22 C38 C39 H19 304.3 +H22 C38 C39 H20 186.3 +C39 C38 H22 H21 238.5 +N37 C38 H22 H21 121.5 +H22 C38 N37 H23 227.1 +H23 N37 C38 H21 348.1 +H23 N37 C38 H22 227.1 +H24 C32 C33 C34 179.9 +H24 C32 C31 C30 179.9 +H24 C32 C31 H25 360.0 +C32 C31 H25 C30 180.0 +H25 C31 C32 H24 360.0 +H25 C31 C30 C29 180.0 +H25 C31 C30 H26 360.0 +C31 C30 H26 C29 180.0 +H26 C30 C31 H25 360.0 +H26 C30 C29 C34 180.2 +H26 C30 C29 C27 0.2 +C33 C34 H27 C29 180.0 +H27 C34 C29 C27 359.6 +H28 N26 C25 C24 97.9 +H28 N26 C25 H29 217.6 +H28 N26 C25 H30 338.1 +N26 C25 H29 C24 241.4 +H29 C25 N26 H28 217.6 +N26 C25 H29 H30 120.7 +H29 C25 C24 N16 63.7 +C24 C25 H29 H30 239.3 +H29 C25 C24 H31 184.8 +H29 C25 C24 H32 302.6 +N26 C25 H30 C24 118.6 +H30 C25 N26 H28 338.1 +N26 C25 H30 H29 239.3 +H30 C25 C24 N16 303.3 +C24 C25 H30 H29 120.7 +H30 C25 C24 H31 64.4 +H30 C25 C24 H32 182.1 +C25 C24 H31 N16 233.1 +H31 C24 C25 H29 184.8 +H31 C24 C25 H30 64.4 +C25 C24 H31 H32 116.5 +H31 C24 N16 S13 328.3 +H31 C24 N16 C17 134.9 +N16 C24 H31 H32 243.4 +C25 C24 H32 N16 126.9 +H32 C24 C25 H29 302.6 +H32 C24 C25 H30 182.1 +C25 C24 H32 H31 243.5 +H32 C24 N16 S13 210.4 +H32 C24 N16 C17 17.1 +N16 C24 H32 H31 116.5 +H33 C17 N16 S13 347.8 +N16 C17 H33 C21 118.0 +H33 C17 C21 O23 327.1 +H35 C18 C17 H33 47.8 +H36 C20 C18 H35 293.7 +H37 C20 H36 H38 120.0 +H37 C20 C18 H35 53.6 +H36 C20 H37 H38 240.0 +H38 C20 C18 H35 173.6 +H36 C20 H38 H37 120.0 +H39 C19 C18 H35 66.3 +H40 C19 H39 H41 120.0 +H40 C19 C18 H35 186.3 +H39 C19 H40 H41 240.0 +H41 C19 C18 H35 306.3 +H39 C19 H41 H40 120.0 +C10 C9 H42 C8 180.0 +H42 C9 C8 H43 0.2 +H43 C8 C9 H42 0.2 +H44 C11 C12 C7 179.7 +H44 C11 C12 H45 359.7 +C11 C12 H45 C7 180.0 +H45 C12 C11 H44 359.7 +H45 C12 C7 C1 357.9 +H46 C6 C1 C2 178.2 +H46 C6 C5 C4 181.5 +H46 C6 C5 H47 1.5 +C6 C5 H47 C4 180.0 +H47 C5 C6 H46 1.5 +H47 C5 C4 C3 179.6 +H47 C5 C4 H48 359.6 +C5 C4 H48 C3 180.0 +H48 C4 C5 H47 359.6 +H48 C4 C3 H49 359.7 +H49 C3 C4 H48 359.7 +C1 C2 H50 C3 180.0 +H50 C2 C3 H49 359.9 diff --git a/histogram.py b/histogram.py index 9ff3b62..ba3b746 100644 --- a/histogram.py +++ b/histogram.py @@ -87,8 +87,6 @@ def ada(index_dict, coordinates_XYZ, delta_angle, nbins): indexes = index_dict[xyz] df = coordinates_XYZ[xyz] - # print(indexes) - # - distances matrix (no atoms or labels) coordinates = df.loc[:, df.columns != 'element'] @@ -105,9 +103,6 @@ def ada(index_dict, coordinates_XYZ, delta_angle, nbins): # - computing angle A-B-C (using dot product) angle_deg = angle(atom_A, atom_B, atom_C) - if angle_deg < 50: - print(xyz, indexes) - angle_hit = int(round((angle_deg) / delta_angle)) if angle_hit > 0 and angle_hit < nbins: occurrences[angle_hit] += 1 @@ -153,6 +148,8 @@ def dada(index_dict, coordinates_XYZ, delta_angle, nbins): # - computing dihedral angle A-B-C-D angle_deg = dihedral.dihedral(atom_A, atom_B, atom_C, atom_D) + print(angle_deg) + angle_hit = int(round((angle_deg) / delta_angle)) if angle_hit > 0 and angle_hit < nbins: occurrences[angle_hit] += 1 diff --git a/main.py b/main.py index 7dc193d..3f3edf5 100755 --- a/main.py +++ b/main.py @@ -83,7 +83,7 @@ # @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ # - grid to do a histogram analysis, rmin, rmax and bin width - grid = (0.6, 2.5, 0.05) + grid = (0.5, 3.0, 0.05) # - number of bins for the accurences rmin, rmax, dr = grid @@ -94,9 +94,9 @@ distances_dict = distance_matrix.distance_matrix(coordinates_XYZ, grid) # - atomic pairs - # input_list = ['H', 'O'] + # input_list = ['O', 'O'] # input_list = ['O', 'H'] - # input_list = ['H', 'O', 'H'] + # input_list = ['Hg', 'O', 'H'] # input_list = ['O', 'Hg', 'O'] input_list = ['O', 'H', 'O'] # Stern-Limbach # input_list = ['Hg', 'O', 'H', 'H'] @@ -114,12 +114,12 @@ histogram = histogram.rda(index_dict, distances_dict, grid, nbins) # - saving histogram - bond_distance = np.linspace(rmin, rmax, nbins) + distribution = np.linspace(rmin, rmax, nbins) pair = f'-'.join(input_list) # if sum(histogram) > 0: histogram_name = 'rda_' + pair + '.dat' - np.savetxt(histogram_name, np.transpose([bond_distance, histogram]), + np.savetxt(histogram_name, np.transpose([distribution, histogram]), delimiter=' ', header='distance [Angstrom] occurrence (total=%i)' % sum(histogram), @@ -138,11 +138,11 @@ index_dict, coordinates_XYZ, delta_angle, nbins) # - saving histogram - angle_distribution = np.linspace(min_angle, max_angle, nbins) + distribution = np.linspace(min_angle, max_angle, nbins) pair = f'-'.join(input_list) histogram_name = 'ada_' + pair + '.dat' - np.savetxt(histogram_name, np.transpose([angle_distribution, histogram]), + np.savetxt(histogram_name, np.transpose([distribution, histogram]), delimiter=' ', header='angle [Degrees] occurrence (total=%i)' % sum(histogram), @@ -150,32 +150,10 @@ #------------------------------------------------ # - Stern-Limbach analisys for atom tranfers - import atoms_transfer as transfer + transfer.atom_transfer(index_dict, input_list, distances_dict) - input_list = list(input_list) - - natural_bond_coordinates = transfer.atom_transfer( - index_dict, input_list, distances_dict) - - triplets = '-'.join(input_list) - transfer_name = 'transfer_' + '-'.join(input_list) + '.dat' - - print(f'') - print( - f'Atoms transfer analysis ({triplets}) according to Stern-Limbach model (q1, q2):') - print( - f'Transfer of atoms {input_list[1]} ' + - f'between {input_list[0]} and {input_list[2]}, ' + - f'where q1=0.5*(r1-r2) and q2=r1+r2, ' + - f'r1: distance[{input_list[0]}{input_list[1]}] and r2: distance[{input_list[1]}{input_list[2]}]') - print(f'') - - np.savetxt(transfer_name, natural_bond_coordinates, - delimiter=' ', header='q1 [Angstrom] q2 [Angstrom]', - fmt='%15.10f %15.10f') - - + elif len(input_list) == 4: # - dihedral analysis; i.e., input_list = [A, B, C, D] @@ -186,15 +164,14 @@ nbins = int((max_angle - min_angle) / delta_angle) - histogram = histogram.dada( - index_dict, coordinates_XYZ, delta_angle, nbins) + histogram = histogram.dada(index_dict, coordinates_XYZ, delta_angle, nbins) # - saving histogram - angle_distribution = np.linspace(min_angle, max_angle, nbins) + distribution = np.linspace(min_angle, max_angle, nbins) pair = f'-'.join(input_list) histogram_name = 'dada_' + pair + '.dat' - np.savetxt(histogram_name, np.transpose([angle_distribution, histogram]), + np.savetxt(histogram_name, np.transpose([distribution, histogram]), delimiter=' ', header='angle [Degrees] occurrence (total=%i)' % sum(histogram), diff --git a/open_0zd.xyz b/open_0zd.xyz new file mode 100644 index 0000000..b46ba7a --- /dev/null +++ b/open_0zd.xyz @@ -0,0 +1,114 @@ + 112 +Chemical Component 0ZD, taken from http://ligand-expo.rcsb.org/reports/0/0ZD/index.html +O -16.202 18.781 -35.336 +C -16.663 19.920 -35.553 +O -16.903 20.277 -36.716 +C -16.953 20.857 -34.410 +C -18.450 20.786 -34.033 +C -18.804 21.710 -32.879 +C -19.029 19.391 -33.818 +N -15.967 20.685 -33.315 +S -14.862 21.721 -33.178 +O -15.375 23.018 -33.550 +C -13.666 21.295 -34.178 +C -13.608 21.787 -35.489 +C -12.580 21.412 -36.358 +C -11.556 20.555 -35.938 +C -10.438 20.173 -36.850 +C -9.924 18.877 -36.889 +C -8.871 18.564 -37.754 +C -8.316 19.542 -38.575 +C -8.806 20.842 -38.528 +C -9.865 21.147 -37.670 +C -11.595 20.071 -34.623 +C -12.639 20.435 -33.755 +O -14.303 21.712 -31.839 +C -15.913 19.409 -32.579 +C -16.273 19.461 -31.104 +N -16.036 18.123 -30.578 +C -16.798 17.063 -30.835 +O -17.843 17.161 -31.482 +C -16.400 15.716 -30.280 +C -17.287 14.645 -30.364 +C -16.928 13.402 -29.843 +C -15.687 13.222 -29.239 +C -15.155 15.529 -29.668 +C -14.789 14.283 -29.148 +C -13.449 14.069 -28.495 +O -13.253 13.028 -27.868 +N -12.488 14.993 -28.605 +C -11.210 14.876 -27.900 +C -11.412 15.375 -26.475 +N -10.222 15.420 -25.603 +C -10.014 14.395 -24.551 +C -11.099 14.469 -23.506 +O -10.828 14.180 -22.324 +O -12.261 14.798 -23.804 +C -9.827 12.933 -24.999 +C -8.739 12.773 -26.054 +C -11.107 12.190 -25.375 +S -9.378 16.690 -25.588 +O -8.025 16.425 -25.183 +O -9.451 17.315 -26.887 +C -10.049 17.691 -24.490 +C -9.657 17.722 -23.139 +C -10.253 18.590 -22.217 +C -11.067 18.572 -24.877 +C -11.666 19.442 -23.963 +C -11.271 19.457 -22.619 +C -11.886 20.424 -21.661 +C -13.250 20.714 -21.686 +C -13.791 21.636 -20.787 +C -12.965 22.295 -19.879 +C -11.601 22.028 -19.863 +C -11.066 21.100 -20.749 +H -16.095 18.320 -36.160 +H -16.797 21.872 -34.805 +H -18.985 21.191 -34.905 +H -19.877 21.620 -32.653 +H -18.217 21.430 -31.992 +H -18.574 22.749 -33.157 +H -20.094 19.472 -33.556 +H -18.922 18.803 -34.742 +H -18.488 18.891 -33.001 +H -14.372 22.468 -35.834 +H -12.575 21.789 -37.370 +H -10.341 18.113 -36.249 +H -8.485 17.556 -37.786 +H -7.508 19.291 -39.246 +H -8.371 21.610 -39.150 +H -10.248 22.156 -37.640 +H -10.815 19.411 -34.273 +H -12.652 20.047 -32.747 +H -16.609 18.711 -33.068 +H -14.887 19.020 -32.659 +H -15.639 20.193 -30.583 +H -17.330 19.737 -30.979 +H -15.244 17.992 -29.981 +H -18.251 14.777 -30.832 +H -17.618 12.573 -29.909 +H -15.419 12.255 -28.839 +H -14.467 16.359 -29.596 +H -12.648 15.790 -29.188 +H -10.887 13.825 -27.885 +H -10.448 15.487 -28.405 +H -11.817 16.396 -26.536 +H -12.150 14.716 -25.995 +H -9.081 14.668 -24.037 +H -11.610 14.261 -21.790 +H -9.444 12.411 -24.110 +H -7.840 13.323 -25.740 +H -8.494 11.707 -26.170 +H -9.098 13.173 -27.014 +H -11.860 12.334 -24.587 +H -11.493 12.583 -26.327 +H -10.890 11.117 -25.483 +H -8.874 17.057 -22.804 +H -9.924 18.589 -21.188 +H -11.396 18.579 -25.906 +H -12.444 20.112 -24.297 +H -13.891 20.223 -22.404 +H -14.852 21.838 -20.796 +H -13.384 23.012 -19.189 +H -10.958 22.541 -19.163 +H -10.005 20.898 -20.734 diff --git a/plot_rda.py b/plot_rda.py index cf056fd..eba51df 100755 --- a/plot_rda.py +++ b/plot_rda.py @@ -139,7 +139,7 @@ # --------------------------------------------------------------------------------------------------------- # - ENDING the plots -plt.show() +plt.show(block=True) print(f'\n *** DONE ***\n') # ---------------------------- END diff --git a/rda_C-H.dat b/rda_C-H.dat new file mode 100644 index 0000000..447531d --- /dev/null +++ b/rda_C-H.dat @@ -0,0 +1,14 @@ +# distance [Angstrom] occurrence (total=46) +0.500000 0 +0.558333 0 +0.616667 0 +0.675000 0 +0.733333 0 +0.791667 0 +0.850000 0 +0.908333 0 +0.966667 0 +1.025000 0 +1.083333 0 +1.141667 0 +1.200000 46 diff --git a/rda_O-H.dat b/rda_O-H.dat new file mode 100644 index 0000000..2fb9bee --- /dev/null +++ b/rda_O-H.dat @@ -0,0 +1,41 @@ +# distance [Angstrom] occurrence (total=8) +0.500000 0 +0.551282 0 +0.602564 0 +0.653846 0 +0.705128 0 +0.756410 0 +0.807692 0 +0.858974 0 +0.910256 0 +0.961538 0 +1.012821 4 +1.064103 0 +1.115385 1 +1.166667 1 +1.217949 0 +1.269231 0 +1.320513 1 +1.371795 0 +1.423077 1 +1.474359 0 +1.525641 0 +1.576923 0 +1.628205 0 +1.679487 0 +1.730769 0 +1.782051 0 +1.833333 0 +1.884615 0 +1.935897 0 +1.987179 0 +2.038462 0 +2.089744 0 +2.141026 0 +2.192308 0 +2.243590 0 +2.294872 0 +2.346154 0 +2.397436 0 +2.448718 0 +2.500000 0 diff --git a/transfer_O-H-O.dat b/transfer_O-H-O.dat index 8d433e5..293e9d3 100644 --- a/transfer_O-H-O.dat +++ b/transfer_O-H-O.dat @@ -1,3 +1,8 @@ # q1 [Angstrom] q2 [Angstrom] - 0.1821232582 2.4680321272 - 0.1821305712 2.4680383792 + 0.6193972645 3.1392639447 + 0.1162757888 4.8431363561 + -0.0590124303 5.8661793471 + -0.1377369020 4.7073695609 + -0.2783815629 4.9474468993 + -0.0731944087 4.8434095753 + 0.6166344681 3.1340487761 diff --git a/w3s3.xyz b/w3s3.xyz-old similarity index 100% rename from w3s3.xyz rename to w3s3.xyz-old From c5fe877b4546cd0c222c665206b0c15373b5c23c Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Sun, 14 Mar 2021 17:47:15 +1300 Subject: [PATCH 23/26] adding ice Ih unit cell coordinates .CIF --- .idea/.gitignore | 3 + .../inspectionProfiles/profiles_settings.xml | 6 + .idea/misc.xml | 4 + .idea/modules.xml | 8 + .idea/radial_distribution.iml | 10 + .idea/vcs.xml | 6 + files_xyz/others/water/ice_ih/h2o_ih.cif | 80 + files_xyz/others/water/ice_ih/h2o_ih.xyz | 62 + .../others/water/ice_ih/h2o_ih_2.xyz-old | 386 +++ .../others/water/ice_ih/h2o_ih_4.xyz-old | 2690 +++++++++++++++++ files_xyz/others/water/ice_ih/rda2_O-O.dat | 171 ++ files_xyz/others/water/ice_ih/rda4_O-O.dat | 171 ++ files_xyz/others/water/ice_ih/rda_O-O.dat | 171 ++ main.py | 6 +- plot_rda.py | 4 +- 15 files changed, 3773 insertions(+), 5 deletions(-) create mode 100644 .idea/.gitignore create mode 100644 .idea/inspectionProfiles/profiles_settings.xml create mode 100644 .idea/misc.xml create mode 100644 .idea/modules.xml create mode 100644 .idea/radial_distribution.iml create mode 100644 .idea/vcs.xml create mode 100644 files_xyz/others/water/ice_ih/h2o_ih.cif create mode 100644 files_xyz/others/water/ice_ih/h2o_ih.xyz create mode 100644 files_xyz/others/water/ice_ih/h2o_ih_2.xyz-old create mode 100644 files_xyz/others/water/ice_ih/h2o_ih_4.xyz-old create mode 100644 files_xyz/others/water/ice_ih/rda2_O-O.dat create mode 100644 files_xyz/others/water/ice_ih/rda4_O-O.dat create mode 100644 files_xyz/others/water/ice_ih/rda_O-O.dat diff --git a/.idea/.gitignore b/.idea/.gitignore new file mode 100644 index 0000000..26d3352 --- /dev/null +++ b/.idea/.gitignore @@ -0,0 +1,3 @@ +# Default ignored files +/shelf/ +/workspace.xml diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml new file mode 100644 index 0000000..105ce2d --- /dev/null +++ b/.idea/inspectionProfiles/profiles_settings.xml @@ -0,0 +1,6 @@ + + + + \ No newline at end of file diff --git a/.idea/misc.xml b/.idea/misc.xml new file mode 100644 index 0000000..3964d0f --- /dev/null +++ b/.idea/misc.xml @@ -0,0 +1,4 @@ + + + + \ No newline at end of file diff --git a/.idea/modules.xml b/.idea/modules.xml new file mode 100644 index 0000000..7f19ccc --- /dev/null +++ b/.idea/modules.xml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/radial_distribution.iml b/.idea/radial_distribution.iml new file mode 100644 index 0000000..74d515a --- /dev/null +++ b/.idea/radial_distribution.iml @@ -0,0 +1,10 @@ + + + + + + + + + + \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml new file mode 100644 index 0000000..94a25f7 --- /dev/null +++ b/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/files_xyz/others/water/ice_ih/h2o_ih.cif b/files_xyz/others/water/ice_ih/h2o_ih.cif new file mode 100644 index 0000000..7c690e6 --- /dev/null +++ b/files_xyz/others/water/ice_ih/h2o_ih.cif @@ -0,0 +1,80 @@ +#------------------------------------------------------------------------------ +#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ +#$Revision: 35911 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011023.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_1011023 +_chemical_name_systematic 'Dihydrogen oxide' +_chemical_name_mineral 'Ice Ih' +_chemical_formula_structural 'H2 O' +_chemical_formula_sum 'H2 O' +_publ_section_title +; +A Theory of Water and Ionic Solution, with Particular Reference to +Hydrogen and Hydroxyl Ions +; +loop_ +_publ_author_name + 'Bernal, J D' + 'Fowler, R H' +_journal_name_full 'Journal of Chemical Physics' +_journal_coden_ASTM JCPSA6 +_journal_volume 1 +_journal_year 1933 +_journal_page_first 515 +_journal_page_last 548 +_cell_length_a 7.82 +_cell_length_b 7.82 +_cell_length_c 7.36 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 389.8 +_cell_formula_units_Z 12 +_exptl_crystal_density_meas 0.92 +_symmetry_space_group_name_H-M 'P 63 c m' +_symmetry_Int_Tables_number 185 +_symmetry_cell_setting hexagonal +loop_ +_symmetry_equiv_pos_as_xyz + 'x,y,z' + '-y,x-y,z' + 'y-x,-x,z' + 'y,x,z' + 'x-y,-y,z' + '-x,y-x,z' + '-x,-y,1/2+z' + 'y,y-x,1/2+z' + 'x-y,x,1/2+z' + '-y,-x,1/2+z' + 'y-x,y,1/2+z' + 'x,x-y,1/2+z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number + O2- -2.000 + H1+ 1.000 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +_atom_site_calc_flag + O1 O2- 6 c 0.3333 0. 0.0625 1. 0 d + O2 O2- 6 c 0.6667 0. 0.9375 1. 0 d + H1 H1+ 6 c 0.3333 0. 0.174 1. 0 d + H2 H1+ 6 c 0.438 0. 0.026 1. 0 d + H3 H1+ 12 d 0.772 0.105 0.975 1. 0 d +_cod_database_code 1011023 diff 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b/plot_rda.py index eba51df..af749fc 100755 --- a/plot_rda.py +++ b/plot_rda.py @@ -111,10 +111,10 @@ smooth_y = smooth(smooth_x) # - Bspline fitting - ax1.plot(smooth_x, smooth_y / total, label=' %s \n Total= %i' %(rda, total)) + # ax1.plot(smooth_x, smooth_y / total, label=' %s \n Total= %i' %(rda, total)) # - raw data, no Bspline fitting - # ax1.plot(x, y, label='%s' %rda) + ax1.plot(x, y, label='%s' %rda) # - ticks for the x-axis # delta_x = (x[-1] - x[0]) / 10 From c8b723419fb82f4af566554fd02904f4556e6b2f Mon Sep 17 00:00:00 2001 From: Edison Florez Date: Wed, 17 Mar 2021 10:03:21 +1300 Subject: [PATCH 24/26] Improving distance matrix nested loop --- distance_matrix.py | 8 ++--- ...ions in the aqueous solvation of ions.pdf" | Bin 0 -> 10724902 bytes .../others/ion-water/aguas/dimeroAgua.xyz | 9 +++++ .../others/ion-water/aguas/heptameroAgua.xyz | 24 +++++++++++++ .../others/ion-water/aguas/hexameroAgua.xyz | 21 ++++++++++++ .../others/ion-water/aguas/monomeroAgua.xyz | 6 ++++ 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.../ion-water/sulfato/hexameroSO4_A.xyz | 27 +++++++++++++++ .../ion-water/sulfato/hexameroSO4_B.xyz | 26 ++++++++++++++ .../others/ion-water/sulfato/monomeroSO4.xyz | 11 ++++++ .../ion-water/sulfato/octameroSO4_A.xyz | 32 ++++++++++++++++++ .../ion-water/sulfato/pentameroSO4_A.xyz | 23 +++++++++++++ .../ion-water/sulfato/pentameroSO4_B.xyz | 23 +++++++++++++ .../ion-water/sulfato/tetrameroSO4_A.xyz | 20 +++++++++++ .../ion-water/sulfato/tetrameroSO4_B.xyz | 20 +++++++++++ .../ion-water/sulfato/tetrameroSO4_C.xyz | 19 +++++++++++ .../others/ion-water/sulfato/trimeroSO4_A.xyz | 17 ++++++++++ .../others/ion-water/sulfato/trimeroSO4_B.xyz | 17 ++++++++++ .../others/ion-water/sulfato/trimeroSO4_C.xyz | 17 ++++++++++ transfer_O-H-O.dat | 14 ++++---- 136 files changed, 2384 insertions(+), 13 deletions(-) create mode 100644 "files_xyz/others/ion-water/2021_Cooperativity and anticooperativity in ion\342\200\220water interactions. 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files_xyz/others/ion-water/sodio/octameroNa.xyz create mode 100644 files_xyz/others/ion-water/sodio/pentameroNa_A.xyz create mode 100644 files_xyz/others/ion-water/sodio/tetrameroNa_A.xyz create mode 100644 files_xyz/others/ion-water/sodio/tetrameroNa_B.xyz create mode 100644 files_xyz/others/ion-water/sodio/trimeroNa_A.xyz create mode 100644 files_xyz/others/ion-water/sodio/trimeroNa_B.xyz create mode 100644 files_xyz/others/ion-water/sulfato/dimeroSO4_A.xyz create mode 100644 files_xyz/others/ion-water/sulfato/dimeroSO4_B.xyz create mode 100644 files_xyz/others/ion-water/sulfato/dimeroSO4_C.xyz create mode 100644 files_xyz/others/ion-water/sulfato/heptameroSO4_A.xyz create mode 100644 files_xyz/others/ion-water/sulfato/hexameroSO4_A.xyz create mode 100644 files_xyz/others/ion-water/sulfato/hexameroSO4_B.xyz create mode 100644 files_xyz/others/ion-water/sulfato/monomeroSO4.xyz create mode 100644 files_xyz/others/ion-water/sulfato/octameroSO4_A.xyz create mode 100644 files_xyz/others/ion-water/sulfato/pentameroSO4_A.xyz create mode 100644 files_xyz/others/ion-water/sulfato/pentameroSO4_B.xyz create mode 100644 files_xyz/others/ion-water/sulfato/tetrameroSO4_A.xyz create mode 100644 files_xyz/others/ion-water/sulfato/tetrameroSO4_B.xyz create mode 100644 files_xyz/others/ion-water/sulfato/tetrameroSO4_C.xyz create mode 100644 files_xyz/others/ion-water/sulfato/trimeroSO4_A.xyz create mode 100644 files_xyz/others/ion-water/sulfato/trimeroSO4_B.xyz create mode 100644 files_xyz/others/ion-water/sulfato/trimeroSO4_C.xyz diff --git a/distance_matrix.py b/distance_matrix.py index e719d10..dc0a063 100644 --- a/distance_matrix.py +++ b/distance_matrix.py @@ -44,8 +44,7 @@ def distance_matrix(distances, grid): coordinates_a = np.zeros(3, dtype=float) coordinates_b = np.zeros(3, dtype=float) - atom_a = 0 - while atom_a < num_atoms: + for atom_a in range(0, num_atoms): coordinates_a[0] = float(data_xyz.iloc[atom_a, 1]) coordinates_a[1] = float(data_xyz.iloc[atom_a, 2]) coordinates_a[2] = float(data_xyz.iloc[atom_a, 3]) @@ -53,8 +52,7 @@ def distance_matrix(distances, grid): # - the header for the distnces matrix header_distance_matrix.append(data_xyz.iloc[atom_a, 0]) - atom_b = atom_a + 1 - while atom_b < num_atoms: + for atom_b in range(atom_a + 1, num_atoms): coordinates_b[0] = float(data_xyz.iloc[atom_b, 1]) coordinates_b[1] = float(data_xyz.iloc[atom_b, 2]) coordinates_b[2] = float(data_xyz.iloc[atom_b, 3]) @@ -68,8 +66,6 @@ def distance_matrix(distances, grid): distance_matrix[atom_b, atom_a] = distance # ------------------------------------------------ - atom_b += 1 - atom_a += 1 df = pd.DataFrame(distance_matrix) diff --git "a/files_xyz/others/ion-water/2021_Cooperativity and anticooperativity in ion\342\200\220water interactions. 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