diff options
Diffstat (limited to 'src/reflections.c')
| -rw-r--r-- | src/reflections.c | 83 |
1 files changed, 34 insertions, 49 deletions
diff --git a/src/reflections.c b/src/reflections.c index bd9b446d..0ab7a91e 100644 --- a/src/reflections.c +++ b/src/reflections.c @@ -21,12 +21,12 @@ #include "reflections.h" -void write_reflections(const char *filename, unsigned int *counts, - double *ref, double *phases, int zone_axis, - UnitCell *cell, unsigned int min_counts) +void write_reflections(const char *filename, ReflItemList *items, + double *intensities, double *phases, + unsigned int *counts, UnitCell *cell) { FILE *fh; - signed int h, k, l; + int i; if ( filename == NULL ) { fh = stdout; @@ -40,23 +40,16 @@ void write_reflections(const char *filename, unsigned int *counts, } /* Write spacings and angle if zone axis pattern */ - if ( zone_axis ) { - double a, b, c, alpha, beta, gamma; - cell_get_parameters(cell, &a, &b, &c, &alpha, &beta, &gamma); - fprintf(fh, "a %5.3f nm\n", - (0.5/resolution(cell, 1, 0, 0))*1e9); - fprintf(fh, "b %5.3f nm\n", - (0.5/resolution(cell, 0, 1, 0))*1e9); - fprintf(fh, "angle %5.3f deg\n", rad2deg(alpha)); - fprintf(fh, "scale 10\n"); - } else { - fprintf(fh, " h k l I phase sigma(I) " - " 1/d(nm^-1) counts\n"); - } + fprintf(fh, " h k l I phase sigma(I) " + " 1/d(nm^-1) counts\n"); + + for ( i=0; i<num_items(items); i++ ) { + + struct refl_item *it; + signed int h, k, l; - for ( h=-INDMAX; h<INDMAX; h++ ) { - for ( k=-INDMAX; k<INDMAX; k++ ) { - for ( l=-INDMAX; l<INDMAX; l++ ) { + it = get_item(items, i); + h = it->h; k = it->k; l = it->l; int N; double intensity, s; @@ -64,14 +57,12 @@ void write_reflections(const char *filename, unsigned int *counts, if ( counts ) { N = lookup_count(counts, h, k, l); - if ( N < min_counts ) continue; } else { N = 1; } - if ( zone_axis && (l != 0) ) continue; - /* Divide measured intensity by the number of counts */ - intensity = lookup_intensity(ref, h, k, l) / N; + intensity = lookup_intensity(intensities, h, k, l); + if ( phases != NULL ) { double p; p = lookup_phase(phases, h, k, l); @@ -91,18 +82,25 @@ void write_reflections(const char *filename, unsigned int *counts, h, k, l, intensity, ph, 0.0, s/1.0e9, N); } - } - } fclose(fh); } -double *read_reflections(const char *filename, unsigned int *counts, - double *phases) +/* Read reflections from file. Returns the list of reflections successfully + * read in. "intensities", "phases" and "counts" are lists which will be + * populated with the values read from the file. Existing values in either list + * will be overwritten if the reflection is read from the file, but other values + * will be left intact. + * + * "intensities", "phases" or "counts" can be NULL, if you don't need them. + */ +ReflItemList *read_reflections(const char *filename, + double *intensities, double *phases, + unsigned int *counts) { - double *ref; FILE *fh; char *rval; + ReflItemList *items; fh = fopen(filename, "r"); if ( fh == NULL ) { @@ -110,7 +108,7 @@ double *read_reflections(const char *filename, unsigned int *counts, return NULL; } - ref = new_list_intensity(); + items = new_items(); do { @@ -147,24 +145,24 @@ double *read_reflections(const char *filename, unsigned int *counts, continue; } - set_intensity(ref, h, k, l, intensity); + add_item(items, h, k, l); + + if ( intensities != NULL ) { + set_intensity(intensities, h, k, l, intensity); + } if ( phases != NULL ) { ph = atof(phs); set_phase(phases, h, k, l, ph); } if ( counts != NULL ) { set_count(counts, h, k, l, cts); - /* In this case, the intensity must be multiplied up - * because other parts of the program will try to - * divide it down. */ - set_intensity(ref, h, k, l, intensity*(double)cts); } } while ( rval != NULL ); fclose(fh); - return ref; + return items; } @@ -188,16 +186,3 @@ double *ideal_intensities(double complex *sfac) return ref; } - - -void divide_down(double *intensities, unsigned int *counts) -{ - int i; - - for ( i=0; i<IDIM*IDIM*IDIM; i++ ) { - if ( counts[i] > 0 ) { - intensities[i] /= (double)counts[i]; - counts[i] = 1; - } - } -} |