diff options
| -rw-r--r-- | src/cell.c | 15 |
1 files changed, 10 insertions, 5 deletions
@@ -821,6 +821,7 @@ static void cell_set_pointgroup_from_pdb(UnitCell *cell, const char *sym) { char *new = NULL; + if ( strcmp(sym, "P 1") == 0 ) new = "1"; if ( strcmp(sym, "P 63") == 0 ) new = "6"; if ( strcmp(sym, "P 21 21 21") == 0 ) new = "222"; if ( strcmp(sym, "P 2 2 2") == 0 ) new = "222"; @@ -872,11 +873,15 @@ UnitCell *load_cell_from_pdb(const char *filename) deg2rad(be), deg2rad(ga)); - sym = strndup(line+55, 10); - notrail(sym); - cell_set_pointgroup_from_pdb(cell, sym); - free(sym); - + if ( strlen(line) > 65 ) { + sym = strndup(line+55, 10); + notrail(sym); + cell_set_pointgroup_from_pdb(cell, sym); + free(sym); + } else { + cell_set_pointgroup_from_pdb(cell, "P 1"); + ERROR("CRYST1 line without space group.\n"); + } } } while ( rval != NULL ); |