diff options
Diffstat (limited to 'src/partial_sim.c')
| -rw-r--r-- | src/partial_sim.c | 46 |
1 files changed, 32 insertions, 14 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c index c5084955..2f0a0277 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 ) { @@ -852,10 +866,11 @@ int main(int argc, char *argv[]) noise_stddev); if ( random_intensities ) { STATUS(" Full intensities: randomly generated: " - "abs(Gaussian(sigma=%.2f))\n", full_stddev); + "abs(Gaussian(sigma=%.2f)), symmetry %s\n", + full_stddev, sym_str); } else { - STATUS(" Full intensities: from %s\n", - input_file); + STATUS(" Full intensities: from %s (symmetry %s)\n", + input_file, sym_str); } STATUS(" Max error in cell components: %.2f %%\n", cnoise); @@ -902,10 +917,13 @@ int main(int argc, char *argv[]) for ( i=0; i<n_threads; i++ ) { unsigned long int seed; - - fread(&seed, sizeof(seed), 1, fh); qargs.rngs[i] = gsl_rng_alloc(gsl_rng_mt19937); - gsl_rng_set(qargs.rngs[i], seed); + + if ( fread(&seed, sizeof(seed), 1, fh) == 1 ) { + gsl_rng_set(qargs.rngs[i], seed); + } else { + ERROR("Failed to seed RNG %i\n", i); + } } @@ -931,7 +949,7 @@ int main(int argc, char *argv[]) if ( random_intensities ) { STATUS("Writing full intensities to %s\n", save_file); - write_reflist(save_file, full); + write_reflist_2(save_file, full, sym); } if ( phist_file != NULL ) { |