diff options
| author | Thomas White <taw@physics.org> | 2017-10-18 15:43:56 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2017-10-19 14:16:30 +0200 |
| commit | 2ed069ab219098a3b878a890c95c6c3b4191055a (patch) | |
| tree | 786e856d0f16dd6adb9d751fe77920226329b11c /src | |
| parent | 21181e2de9338859af0f84dd0d42b0d23d22d1bf (diff) | |
check_hkl: Use symmetry from file
Diffstat (limited to 'src')
| -rw-r--r-- | src/check_hkl.c | 25 |
1 files changed, 16 insertions, 9 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c index c7afb6cc..3c71d4cc 100644 --- a/src/check_hkl.c +++ b/src/check_hkl.c @@ -3,11 +3,11 @@ * * Characterise 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> * * This file is part of CrystFEL. * @@ -690,6 +690,7 @@ int main(int argc, char *argv[]) UnitCell *cell; char *file = NULL; char *sym_str = NULL; + char *sym_str_fromfile = NULL; SymOpList *sym; RefList *raw_list; RefList *list; @@ -838,12 +839,6 @@ int main(int argc, char *argv[]) "set!\n"); } - if ( sym_str == NULL ) { - sym_str = strdup("1"); - } - sym = get_pointgroup(sym_str); - free(sym_str); - file = strdup(argv[optind++]); if ( cellfile == NULL ) { @@ -857,13 +852,25 @@ int main(int argc, char *argv[]) } free(cellfile); - raw_list = read_reflections(file); + raw_list = read_reflections_2(file, &sym_str_fromfile); if ( raw_list == NULL ) { ERROR("Couldn't read file '%s'\n", file); return 1; } free(file); + if ( sym_str == NULL ) { + if ( sym_str_fromfile != NULL ) { + STATUS("Using symmetry from reflection file: %s\n", + sym_str_fromfile); + sym_str = sym_str_fromfile; + } else { + sym_str = strdup("1"); + } + } + sym = get_pointgroup(sym_str); + free(sym_str); + if ( shell_file == NULL ) shell_file = strdup("shells.dat"); /* Check that the intensities have the correct symmetry */ |