diff options
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 81 |
1 files changed, 51 insertions, 30 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 81f12c94..fd988b89 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -3,11 +3,11 @@ * * Compare reflection lists * - * Copyright © 2012-2016 Deutsches Elektronen-Synchrotron DESY, + * Copyright © 2012-2017 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: - * 2010-2016 Thomas White <taw@physics.org> + * 2010-2017 Thomas White <taw@physics.org> * 2013 Lorenzo Galli <lorenzo.galli@desy.de> * * This file is part of CrystFEL. @@ -1124,6 +1124,9 @@ int main(int argc, char *argv[]) char *afile = NULL; char *bfile = NULL; char *sym_str = NULL; + char *sym_str_fromfile = NULL; + char *sym_str_fromfile1 = NULL; + char *sym_str_fromfile2 = NULL; SymOpList *sym; int ncom, nrej, nmul, nneg, nres, nbij, ncen; RefList *list1_acc; @@ -1320,8 +1323,53 @@ int main(int argc, char *argv[]) "set!\n"); } + afile = strdup(argv[optind++]); + bfile = strdup(argv[optind]); + + if ( shell_file == NULL ) shell_file = strdup("shells.dat"); + + cell = load_cell_from_file(cellfile); + if ( cellfile == NULL ) { + ERROR("You must provide a unit cell.\n"); + exit(1); + } + if ( cell == NULL ) { + ERROR("Failed to load cell.\n"); + return 1; + } + free(cellfile); + + list1_raw = read_reflections_2(afile, &sym_str_fromfile1); + if ( list1_raw == NULL ) { + ERROR("Couldn't read file '%s'\n", afile); + return 1; + } + + list2_raw = read_reflections_2(bfile, &sym_str_fromfile2); + if ( list2_raw == NULL ) { + ERROR("Couldn't read file '%s'\n", bfile); + return 1; + } + + if ( (sym_str_fromfile1 != NULL) && (sym_str_fromfile2 != NULL) ) { + if ( strcmp(sym_str_fromfile1, sym_str_fromfile2) != 0 ) { + ERROR("The symmetries of the two list do not match:\n"); + ERROR(" %s: %s\n", afile, sym_str_fromfile1); + ERROR(" %s: %s\n", bfile, sym_str_fromfile2); + return 1; + } + sym_str_fromfile = sym_str_fromfile1; + free(sym_str_fromfile2); + } + if ( sym_str == NULL ) { - sym_str = strdup("1"); + if ( sym_str_fromfile != NULL ) { + STATUS("Using symmetry from reflection files: %s\n", + sym_str_fromfile); + sym_str = sym_str_fromfile; + } else { + sym_str = strdup("1"); + } } sym = get_pointgroup(sym_str); free(sym_str); @@ -1354,33 +1402,6 @@ int main(int argc, char *argv[]) } } - afile = strdup(argv[optind++]); - bfile = strdup(argv[optind]); - - if ( shell_file == NULL ) shell_file = strdup("shells.dat"); - - cell = load_cell_from_file(cellfile); - if ( cellfile == NULL ) { - ERROR("You must provide a unit cell.\n"); - exit(1); - } - if ( cell == NULL ) { - ERROR("Failed to load cell.\n"); - return 1; - } - free(cellfile); - - list1_raw = read_reflections(afile); - if ( list1_raw == NULL ) { - ERROR("Couldn't read file '%s'\n", afile); - return 1; - } - - list2_raw = read_reflections(bfile); - if ( list2_raw == NULL ) { - ERROR("Couldn't read file '%s'\n", bfile); - return 1; - } /* Check that the intensities have the correct symmetry */ if ( check_list_symmetry(list1_raw, sym) ) { |