diff options
| -rw-r--r-- | src/list_tmp.h | 6 | ||||
| -rw-r--r-- | src/process_hkl.c | 87 |
2 files changed, 70 insertions, 23 deletions
diff --git a/src/list_tmp.h b/src/list_tmp.h index 7b2c9d0c..2b8f703d 100644 --- a/src/list_tmp.h +++ b/src/list_tmp.h @@ -96,6 +96,12 @@ static inline TYPE *LABEL(new_list)(void) } +static inline void LABEL(zero_list)(TYPE *ref) +{ + memset(ref, 0, IDIM*IDIM*IDIM*sizeof(TYPE)); +} + + #undef LABEL #undef TYPE #undef ERROR_T diff --git a/src/process_hkl.c b/src/process_hkl.c index a2596df3..8e14d331 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -177,6 +177,42 @@ static void process_reflections(double *ref, double *trueref, } +static void merge_pattern(double *model, const double *new, + unsigned int *model_counts, + const unsigned int *counts, int mo, int sum) +{ + signed int h, k, l; + + for ( l=-INDMAX; l<INDMAX; l++ ) { + for ( k=-INDMAX; k<INDMAX; k++ ) { + for ( h=-INDMAX; h<INDMAX; h++ ) { + + double intensity; + + if ( lookup_count(counts, h, k, l) == 0 ) continue; + + intensity = lookup_intensity(new, h, k, l); + + if ( !mo ) { + integrate_intensity(model, h, k, l, intensity); + if ( sum ) { + set_count(model_counts, h, k, l, 1); + } else { + integrate_count(model_counts, h, k, l, 1); + } + } else { + if ( intensity > lookup_intensity(model, h, k, l) ) { + set_intensity(model, h, k, l, intensity); + } + set_count(model_counts, h, k, l, 1); + } + + } + } + } +} + + int main(int argc, char *argv[]) { int c; @@ -184,8 +220,8 @@ int main(int argc, char *argv[]) char *output = NULL; FILE *fh; unsigned int n_patterns; - double *ref, *trueref = NULL; - unsigned int *counts; + double *model, *trueref = NULL; + unsigned int *model_counts; char *rval; UnitCell *cell; int config_maxonly = 0; @@ -195,6 +231,9 @@ int main(int argc, char *argv[]) int config_zoneaxis = 0; int config_sum = 0; char *intfile = NULL; + double *new_pattern = NULL; + unsigned int *new_counts = NULL; + unsigned int n_total_patterns; /* Long options */ const struct option longopts[] = { @@ -274,9 +313,11 @@ int main(int argc, char *argv[]) trueref = NULL; } - ref = new_list_intensity(); - counts = new_list_count(); + model = new_list_intensity(); + model_counts = new_list_count(); cell = load_cell_from_pdb("molecule.pdb"); + new_pattern = new_list_intensity(); + new_counts = new_list_count(); if ( strcmp(filename, "-") == 0 ) { fh = stdin; @@ -300,20 +341,27 @@ int main(int argc, char *argv[]) rval = fgets(line, 1023, fh); if ( strncmp(line, "Reflections from indexing", 25) == 0 ) { + /* Start of first pattern? */ if ( n_patterns == 0 ) { n_patterns++; continue; } + /* Start of second or later pattern */ + merge_pattern(model, new_pattern, model_counts, + new_counts, config_maxonly, config_sum); + if (config_every && (n_patterns % config_every == 0)) { - process_reflections(ref, trueref, counts, - n_patterns, cell, - config_rvsq, + process_reflections(model, trueref, + model_counts, n_patterns, + cell, config_rvsq, config_zoneaxis); } if ( n_patterns == config_stopafter ) break; + zero_list_count(new_counts); + n_patterns++; } @@ -322,37 +370,30 @@ int main(int argc, char *argv[]) if ( (h==0) && (k==0) && (l==0) ) continue; - if ( !config_maxonly ) { - integrate_intensity(ref, h, k, l, intensity); - if ( config_sum ) { - set_count(counts, h, k, l, 1); - } else { - integrate_count(counts, h, k, l, 1); - } - } else { - if ( intensity > lookup_intensity(ref, h, k, l) ) { - set_intensity(ref, h, k, l, intensity); - } - set_count(counts, h, k, l, 1); + if ( lookup_count(new_counts, h, k, l) != 0 ) { + ERROR("More than one measurement for %i %i %i in" + " pattern number %i\n", h, k, l, n_patterns); } + set_intensity(new_pattern, h, k, l, intensity); + set_count(new_counts, h, k, l, 1); } while ( rval != NULL ); fclose(fh); if ( trueref != NULL ) { - process_reflections(ref, trueref, counts, n_patterns, cell, - config_rvsq, config_zoneaxis); + process_reflections(model, trueref, model_counts, n_patterns, + cell, config_rvsq, config_zoneaxis); } if ( output != NULL ) { - write_reflections(output, counts, ref, 0, cell, 1); + write_reflections(output, model_counts, model, 0, cell, 1); } if ( config_zoneaxis ) { char name[64]; snprintf(name, 63, "ZA-%u.dat", n_patterns); - write_reflections(name, counts, ref, 1, cell, 10); + write_reflections(name, model_counts, model, 1, cell, 10); } STATUS("There were %u patterns.\n", n_patterns); |