Add XCrySDen xsf file reader and writer#52
Open
cajfisher wants to merge 5 commits into
Open
Conversation
Refreshes bonds in model window when atom coordinates changed in Model:Editing box (same as already done for groups of selected atoms).
Enables reading and writing of structures in xsf format (including animation files)
Examples of single frame and animated xsf structures from XCrySDen website.
Collaborator
|
Hi,
|
ovhpa
reviewed
Sep 12, 2022
| gint write_planes(gchar *, struct model_pak *); | ||
| gint write_marvin(gchar *, struct model_pak *); | ||
| gint write_xml(gchar *, struct model_pak *); | ||
| gint write_xsf(gchar *, struct model_pak *); |
ovhpa
reviewed
Sep 12, 2022
| gint read_mvnout(gchar *, struct model_pak *); | ||
| gint read_sout(gchar *, struct model_pak *); | ||
| gint read_xml(gchar *, struct model_pak *); | ||
| gint read_xsf(gchar *, struct model_pak *); |
ovhpa
reviewed
Sep 12, 2022
| gint read_xyz_frame(FILE *, struct model_pak *); | ||
| gint read_dlpoly_frame(FILE *, struct model_pak *); | ||
| gint read_dmol_frame(FILE *, struct model_pak *); | ||
| gint read_xsf_frame(FILE *, struct model_pak *); |
ovhpa
reviewed
Sep 12, 2022
Comment on lines
+59
to
+61
| /****************************************/ | ||
| /* set up the recognized file type list */ | ||
| /****************************************/ |
ovhpa
reviewed
Sep 12, 2022
| sprintf(txt, "New surface dipole: %f\n", data->gulp.sdipole); | ||
| gui_text_show(STANDARD, txt); | ||
|
|
||
| gui_refresh(GUI_MODEL_PROPERTIES); |
ovhpa
reviewed
Sep 12, 2022
| text = gtk_entry_get_text(GTK_ENTRY(CEDIT.apd_x)); | ||
| CEDIT.apd_core->x[0] = str_to_float(text); | ||
| coords_compute(model); | ||
| connect_refresh(model); |
ovhpa
reviewed
Sep 12, 2022
| text = gtk_entry_get_text(GTK_ENTRY(CEDIT.apd_y)); | ||
| CEDIT.apd_core->x[1] = str_to_float(text); | ||
| coords_compute(model); | ||
| connect_refresh(model); |
ovhpa
reviewed
Sep 12, 2022
| text = gtk_entry_get_text(GTK_ENTRY(CEDIT.apd_z)); | ||
| CEDIT.apd_core->x[2] = str_to_float(text); | ||
| coords_compute(model); | ||
| connect_refresh(model); |
ovhpa
reviewed
Sep 12, 2022
Comment on lines
+1
to
+5
| /* | ||
| Copyright (C) 2000 by Sean David Fleming | ||
|
|
||
| sean@ivec.org | ||
|
|
Collaborator
There was a problem hiding this comment.
Replace with your own header ;)
ovhpa
reviewed
Sep 12, 2022
| FILE_SELECT, FILE_LOAD, FILE_SAVE, FILE_SAVE_AS, | ||
| NODATA, DATA, BIOSYM, CIF, FDF, GULP, MONTY, MARVIN, MORPH, | ||
| META_DATA, XML, XTL, XYZ, MOL2, | ||
| META_DATA, XML, XSF, XTL, XYZ, MOL2, |
ovhpa
reviewed
Sep 12, 2022
| file.c file_cif.c file_gulp.c file_gmf.c file_marvin.c file_xtl.c \ | ||
| file_arc.c file_xyz.c file_fdf.c file_vasp.c file_gms.c file_diff.c file_xml.c \ | ||
| file_abinit.c file_pdb.c file_povray.c file_nwchem.c file_castep.c \ | ||
| file_abinit.c file_pdb.c file_povray.c file_nwchem.c file_castep.c file_xsf.c \ |
Collaborator
|
Hi, However, when doing an animation of a xsf file, the orientation is reset at the first new frame displayed. For ex: Do you think you can fix that? Best, |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Adds functionality for xsf format files, including animation files, used by XCrySDen, aenet, and other packages.