LammpsDataFileGeneratorKF/RDFplotAllHydrPtVsBulk.py at master · KamronF9/LammpsDataFileGeneratorKF · GitHub

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#!/usr/bin/env python
# RDF only deepmd3
import numpy as np
import sys
import matplotlib as mpl; mpl.use('Agg')
import matplotlib.pyplot as plt
import glob
from scipy.ndimage import gaussian_filter1d
import pandas as pd
import sys

folderPrefixes = [
    '../allHydrRDFswPt/',
    '../allBulkRDFs/'
]

plotFile = "RDFallHydrTogetherQuad.pdf"

fig, axs = plt.subplots(2, 2, figsize=(5, 5), dpi=300, sharey='row')
# sharex='col', sharey='row'
# , sharex=False, sharey=False

# doesn't work:
# axs.flat[0].sharey(axs.flat[1])
# axs.flat[2].sharey(axs.flat[3])

for i, ax in enumerate(axs.flat):
    plt.sca(ax) # set current axis to ax

    # first row is SS and second is FF
    if i in [0,1]:
        atPairs = 'SS'
    else:
        atPairs = 'FF'
        plt.xlabel('r [A]')

    # first column is Pt second is bulk
    if i in [0,2]:
        folderPrefix = folderPrefixes[0]
        plt.ylabel(f'$g_{{{atPairs}}}(r)$')
    else:
        folderPrefix = folderPrefixes[1]

    # fnames = sorted(glob.glob(f'*SS*RDF.csv'))


    hydrLevels = [9, 12, 15]
    # hydrLevels = ['12Pt', '12Bulk', '12OFF']
    # hydrLevels = [9, 12, '12OFF', 15]
    # hydrLevels = [9, 12, '12OFF', '6JINN', '12JINN'] # 15
    # hydrLevels = [12, '12OFF', '12JINN'] # 15
    allHydrData = []


    for hydrLevel in hydrLevels:
        fname = folderPrefix + f'hydr_{str(hydrLevel)}_{atPairs}_avg_RDF.csv'
        print(fname)

        df = pd.read_csv(fname)
        # allHydrData.append(df.copy())

        # g = gaussian_filter1d(df['g'],3)
        g = df['g']
        plt.plot(df['r'], g, label=f'$\lambda$={str(hydrLevel)}')

    # plt.plot(rMid, rdf)
    if atPairs == 'SS':
        plt.xlim(0, 15)
        plt.ylim(0, 2)
    else:
        plt.xlim(0, 8)
        plt.ylim(0, 5)

    # # plt.ylim(0, 20)
    # plt.xlabel('r [A]')
    # plt.ylabel(f'$g_{{{atPairs}}}(r)$')
    # # plt.legend(['MgNa', 'NaCl', 'MgCl', 'ClCl'])
    # # plt.legend(['0-40ps', '40-80ps'])
    # # plt.legend(['0000', '0001'])
    # # plt.legend(labels)
    # plt.legend()

axs.flat[0].legend()
# axs[1].set_ylabel('g(r)')
# axs[2].set_xlabel('r [Ang]')
plt.savefig(plotFile, bbox_inches='tight')
plt.close()