diff options
Diffstat (limited to 'src/process_hkl.c')
-rw-r--r-- | src/process_hkl.c | 70 |
1 files changed, 1 insertions, 69 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index aed9856e..9142d5c7 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -24,6 +24,7 @@ #include "utils.h" #include "statistics.h" #include "sfac.h" +#include "reflections.h" /* Number of divisions for R vs |q| graphs */ @@ -124,72 +125,6 @@ static void write_RvsQ(const char *name, double *ref, double *trueref, } -static void write_reflections(const char *filename, unsigned int *counts, - double *ref, int zone_axis, UnitCell *cell) -{ - FILE *fh; - signed int h, k, l; - - fh = fopen(filename, "w"); - - /* 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", a*1e9); - fprintf(fh, "b %5.3f nm\n", b*1e9); - fprintf(fh, "angle %5.3f deg\n", rad2deg(gamma)); - fprintf(fh, "scale 10\n"); - } - - for ( h=-INDMAX; h<INDMAX; h++ ) { - for ( k=-INDMAX; k<INDMAX; k++ ) { - for ( l=-INDMAX; l<INDMAX; l++ ) { - - int N; - double F; - - if ( counts ) { - N = lookup_count(counts, h, k, l); - if ( N == 0 ) continue; - } else { - N = 1; - } - - F = lookup_intensity(ref, h, k, l) / N; - if ( zone_axis && (l != 0) ) continue; - - fprintf(fh, "%3i %3i %3i %f\n", h, k, l, F); - - } - } - } - fclose(fh); -} - - -static double *ideal_intensities(double complex *sfac) -{ - double *ref; - signed int h, k, l; - - ref = new_list_intensity(); - - /* Generate ideal reflections from complex structure factors */ - for ( h=-INDMAX; h<=INDMAX; h++ ) { - for ( k=-INDMAX; k<=INDMAX; k++ ) { - for ( l=-INDMAX; l<=INDMAX; l++ ) { - double complex F = lookup_sfac(sfac, h, k, l); - double intensity = pow(cabs(F), 2.0); - set_intensity(ref, h, k, l, intensity); - } - } - } - - return ref; -} - - static void process_reflections(double *ref, double *trueref, unsigned int *counts, unsigned int n_patterns, UnitCell *cell, int do_rvsq, int do_zoneaxis) @@ -315,9 +250,6 @@ int main(int argc, char *argv[]) counts = new_list_count(); trueref = ideal_intensities(mol->reflections); - write_reflections("results/ideal-reflections.hkl", NULL, trueref, 1, - mol->cell); - if ( strcmp(filename, "-") == 0 ) { fh = stdin; } else { |