diff options
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 13 |
1 files changed, 4 insertions, 9 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 53ac1169..7b1035bc 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -187,7 +187,7 @@ int main(int argc, char *argv[]) double *ref, *trueref = NULL; unsigned int *counts; char *rval; - struct molecule *mol = NULL; + UnitCell *cell; int config_maxonly = 0; int config_every = 1000; int config_rvsq = 0; @@ -276,8 +276,7 @@ int main(int argc, char *argv[]) ref = new_list_intensity(); counts = new_list_count(); - - mol = load_molecule(); + cell = load_cell_from_pdb("molecule.pdb"); if ( strcmp(filename, "-") == 0 ) { fh = stdin; @@ -307,7 +306,7 @@ int main(int argc, char *argv[]) if (config_every && (n_patterns % config_every == 0)) { process_reflections(ref, trueref, counts, - n_patterns, mol->cell, + n_patterns, cell, config_rvsq, config_zoneaxis); } @@ -341,20 +340,16 @@ int main(int argc, char *argv[]) fclose(fh); if ( trueref != NULL ) { - process_reflections(ref, trueref, counts, n_patterns, mol->cell, + process_reflections(ref, trueref, counts, n_patterns, cell, config_rvsq, config_zoneaxis); } if ( output != NULL ) { - UnitCell *cell = NULL; - if ( mol != NULL ) cell = mol->cell; write_reflections(output, counts, ref, 0, cell); } if ( config_zoneaxis ) { char name[64]; - UnitCell *cell = NULL; - if ( mol != NULL ) cell = mol->cell; snprintf(name, 63, "ZA-%u.dat", n_patterns); write_reflections(name, counts, ref, 1, cell); } |