diff options
| author | Thomas White <taw@physics.org> | 2017-10-18 16:27:31 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2017-10-19 14:16:30 +0200 |
| commit | b68dee1c8fab406095c16baa27aba3cad8ae6260 (patch) | |
| tree | 4a1c27fc67967f759f00f019aca8e849c5758a7c /src/get_hkl.c | |
| parent | f9044c546ceb6c720c426d0c9f95457b70487315 (diff) | |
get_hkl: Use symmetry from file
Diffstat (limited to 'src/get_hkl.c')
| -rw-r--r-- | src/get_hkl.c | 43 |
1 files changed, 27 insertions, 16 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c index 77f34da2..5dddc5be 100644 --- a/src/get_hkl.c +++ b/src/get_hkl.c @@ -3,11 +3,11 @@ * * Small program to manipulate reflection lists * - * Copyright © 2013-2016 Deutsches Elektronen-Synchrotron DESY, + * Copyright © 2013-2017 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: - * 2009-2016 Thomas White <taw@physics.org> + * 2009-2017 Thomas White <taw@physics.org> * * This file is part of CrystFEL. * @@ -415,6 +415,7 @@ int main(int argc, char *argv[]) int config_nap = 1; char *holo_str = NULL; char *mero_str = NULL; + char *sym_str_fromfile = NULL; char *expand_str = NULL; SymOpList *holo = NULL; SymOpList *mero = NULL; @@ -569,13 +570,6 @@ int main(int argc, char *argv[]) } else { holo = NULL; } - if ( mero_str != NULL ) { - pointgroup_warning(mero_str); - mero = get_pointgroup(mero_str); - free(mero_str); - } else { - mero = NULL; - } if ( expand_str != NULL ) { pointgroup_warning(expand_str); expand = get_pointgroup(expand_str); @@ -590,6 +584,30 @@ int main(int argc, char *argv[]) set_symmetry_name(reindex, "Reindex"); } + input = read_reflections_2(input_file, &sym_str_fromfile); + if ( input == NULL ) { + ERROR("Problem reading input file %s\n", input_file); + return 1; + } + free(input_file); + + if ( mero_str == NULL ) { + if ( sym_str_fromfile != NULL ) { + STATUS("Using symmetry from reflection file: %s\n", + sym_str_fromfile); + mero_str = sym_str_fromfile; + } else { + mero_str = strdup("1"); + } + } + if ( mero_str != NULL ) { + pointgroup_warning(mero_str); + mero = get_pointgroup(mero_str); + free(mero_str); + } else { + mero = NULL; + } + if ( (expand != NULL) || (holo != NULL) || config_trimc || config_multi ) { if ( mero == NULL ) { @@ -597,13 +615,6 @@ int main(int argc, char *argv[]) } } - input = read_reflections(input_file); - if ( input == NULL ) { - ERROR("Problem reading input file %s\n", input_file); - return 1; - } - free(input_file); - STATUS("%i reflections in input.\n", num_reflections(input)); if ( (mero != NULL) && !config_trimc |