diff options
Diffstat (limited to 'src/sfac.c')
-rw-r--r-- | src/sfac.c | 16 |
1 files changed, 1 insertions, 15 deletions
@@ -347,21 +347,6 @@ struct molecule *load_molecule(const char *filename) rval = fgets(line, 1023, fh); - if ( strncmp(line, "CRYST1", 6) == 0 ) { - - float a, b, c, al, be, ga; - - r = sscanf(line+7, "%f %f %f %f %f %f", - &a, &b, &c, &al, &be, &ga); - - mol->cell = cell_new_from_parameters(a*1e-10, - b*1e-10, c*1e-10, - deg2rad(al), - deg2rad(be), - deg2rad(ga)); - - } - /* Only interested in atoms */ if ( (strncmp(line, "HETATM", 6) != 0) && (strncmp(line, "ATOM ", 6) != 0) ) continue; @@ -456,6 +441,7 @@ struct molecule *load_molecule(const char *filename) mol->species[i]->n_atoms); } + mol->cell = load_cell_from_pdb(filename); if ( mol->cell == NULL ) { ERROR("No unit cell found in PDB file\n"); return NULL; |