diff options
| author | Thomas White <taw@physics.org> | 2017-10-19 14:13:51 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2017-10-19 14:16:30 +0200 |
| commit | 63dc6db3cd3905b13f18e2833b2ac2b27b20d9fa (patch) | |
| tree | e622ea5247a75ceccad09ec91a6387412c976bba /src/partial_sim.c | |
| parent | 39122909bf23bf8eff402e3949fa8ca91f0b0ff8 (diff) | |
partial_sim: Use symmetry from file
Diffstat (limited to 'src/partial_sim.c')
| -rw-r--r-- | src/partial_sim.c | 28 |
1 files changed, 21 insertions, 7 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c index c5084955..4dca88e8 100644 --- a/src/partial_sim.c +++ b/src/partial_sim.c @@ -3,11 +3,11 @@ * * Generate partials for testing scaling * - * Copyright © 2012-2016 Deutsches Elektronen-Synchrotron DESY, + * Copyright © 2012-2017 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: - * 2011-2016 Thomas White <taw@physics.org> + * 2011-2017 Thomas White <taw@physics.org> * 2014 Valerio Mariani * * This file is part of CrystFEL. @@ -763,23 +763,35 @@ int main(int argc, char *argv[]) } fixup_geom(det); - if ( sym_str == NULL ) sym_str = strdup("1"); - sym = get_pointgroup(sym_str); - free(sym_str); - if ( save_file == NULL ) save_file = strdup("partial_sim.hkl"); /* Load (full) reflections */ if ( input_file != NULL ) { RefList *as; + char *sym_str_fromfile = NULL; - full = read_reflections(input_file); + full = read_reflections_2(input_file, &sym_str_fromfile); if ( full == NULL ) { ERROR("Failed to read reflections from '%s'\n", input_file); return 1; } + + /* If we don't have a point group yet, and if the file provides + * one, use the one from the file */ + if ( (sym_str == NULL) && (sym_str_fromfile != NULL) ) { + sym_str = sym_str_fromfile; + STATUS("Using symmetry from reflection file: %s\n", + sym_str); + } + + /* If we still don't have a point group, use "1" */ + if ( sym_str == NULL ) sym_str = strdup("1"); + + pointgroup_warning(sym_str); + sym = get_pointgroup(sym_str); + if ( check_list_symmetry(full, sym) ) { ERROR("The input reflection list does not appear to" " have symmetry %s\n", symmetry_name(sym)); @@ -798,6 +810,8 @@ int main(int argc, char *argv[]) } else { random_intensities = 1; + if ( sym_str == NULL ) sym_str = strdup("1"); + sym = get_pointgroup(sym_str); } if ( n < 1 ) { |