"Fossies" - the Fresh Open Source Software Archive  

Source code changes of the file "contrib/uiuc/plugins/molfile_plugin/src/vaspoutcarplugin.c" between
pymol-v1.8.6.0.tar.bz2 and pymol-v2.1.0.tar.bz2

About: PyMOL is a Python-enhanced molecular graphics tool. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. Open Source version.

vaspoutcarplugin.c  (pymol-v1.8.6.0.tar.bz2)	:	vaspoutcarplugin.c  (pymol-v2.1.0.tar.bz2)
skipping to change at line 140		skipping to change at line 140
if (atomcount != data->numatoms) {		if (atomcount != data->numatoms) {
fprintf(stderr, "\n\nVASP OUTCAR read) ERROR: file '%s' does not have number of each atom.\n", data->filename);		fprintf(stderr, "\n\nVASP OUTCAR read) ERROR: file '%s' does not have number of each atom.\n", data->filename);
return MOLFILE_ERROR;		return MOLFILE_ERROR;
}		}
/* Read POTCAR file to determine atom types.		/* Read POTCAR file to determine atom types.
* Each atom type section in POTCAR starts with a line		* Each atom type section in POTCAR starts with a line
* that contains the name of the element (H, He, C etc.).		* that contains the name of the element (H, He, C etc.).
* Otherwise try to find similar mass in periodic table.		* Otherwise try to find similar mass in periodic table.
*/		*/
if (strstr(potcarfile, "OUTCAR")) {		if (strstr(data->filename, "OUTCAR")) {
strcpy(potcarfile, data->filename);		strcpy(potcarfile, data->filename);
strcpy(strstr(potcarfile, "OUTCAR"), "POTCAR");		strcpy(strstr(potcarfile, "OUTCAR"), "POTCAR");
potcar = fopen(potcarfile, "r");		potcar = fopen(potcarfile, "r");
} else {		} else {
potcar = NULL;		potcar = NULL;
}		}
for (atomcount = i = 0; atomcount < data->numatoms; ++i) {		for (atomcount = i = 0; atomcount < data->numatoms; ++i) {
char const *label;		char const *label;
float mass, radius;		float mass, radius;
End of changes. 1 change blocks.
1 lines changed or deleted		1 lines changed or added

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