diff options
| -rw-r--r-- | src/cell.c | 16 | ||||
| -rw-r--r-- | src/cell.h | 3 | ||||
| -rw-r--r-- | src/process_hkl.c | 56 |
3 files changed, 66 insertions, 9 deletions
@@ -115,6 +115,22 @@ void cell_set_parameters(UnitCell *cell, double a, double b, double c, } +void cell_get_parameters(UnitCell *cell, double *a, double *b, double *c, + double *alpha, double *beta, double *gamma) +{ + if ( !cell ) return; + + *a = cell->a; + *b = cell->b; + *c = cell->c; + *alpha = cell->alpha; + *beta = cell->beta; + *gamma = cell->gamma; + + cell_update_cartesian(cell); +} + + void cell_set_cartesian(UnitCell *cell, double ax, double ay, double az, double bx, double by, double bz, @@ -52,6 +52,9 @@ extern void cell_set_cartesian(UnitCell *cell, extern void cell_set_parameters(UnitCell *cell, double a, double b, double c, double alpha, double beta, double gamma); +extern void cell_get_parameters(UnitCell *cell, double *a, double *b, double *c, + double *alpha, double *beta, double *gamma); + extern void cell_get_cartesian(UnitCell *cell, double *ax, double *ay, double *az, double *bx, double *by, double *bz, diff --git a/src/process_hkl.c b/src/process_hkl.c index 259cefc0..0cb784bf 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -47,7 +47,9 @@ static void show_help(const char *s) " -r, --rvsq Output lists of R vs |q| (\"Luzzatti plots\") when\n" " analysing figures of merit.\n" " --stop-after=<n> Stop after processing n patterns (zero means\n" -" keep going until the end of the input).\n"); +" keep going until the end of the input).\n" +" --zone-axis Output an [001] zone axis pattern each time the\n" +" figures of merit are analysed.\n"); } @@ -123,20 +125,42 @@ static void write_RvsQ(const char *name, double *ref, double *trueref, static void write_reflections(const char *filename, unsigned int *counts, - double *ref) + 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; - N = lookup_count(counts, h, k, l); - if ( N == 0 ) continue; - double F = lookup_intensity(ref, h, k, l) / 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); + } } } @@ -168,13 +192,12 @@ static double *ideal_intensities(double complex *sfac) static void process_reflections(double *ref, double *trueref, unsigned int *counts, unsigned int n_patterns, - UnitCell *cell, int do_rvsq) + UnitCell *cell, int do_rvsq, int do_zoneaxis) { int j; double mean_counts; int ctot = 0; int nmeas = 0; - char name[64]; double R, scale; double calc_222, obs_222; @@ -194,9 +217,16 @@ static void process_reflections(double *ref, double *trueref, if ( do_rvsq ) { /* Record graph of R against q for this N */ + char name[64]; snprintf(name, 63, "results/R_vs_q-%u.dat", n_patterns); write_RvsQ(name, ref, trueref, counts, scale, cell); } + + if ( do_zoneaxis ) { + char name[64]; + snprintf(name, 63, "results/ZA-%u.dat", n_patterns); + write_reflections(name, counts, ref, 1, cell); + } } @@ -214,6 +244,7 @@ int main(int argc, char *argv[]) int config_every = 1000; int config_rvsq = 0; int config_stopafter = 0; + int config_zoneaxis = 0; /* Long options */ const struct option longopts[] = { @@ -223,6 +254,7 @@ int main(int argc, char *argv[]) {"output-every", 1, NULL, 'e'}, {"rvsq", 0, NULL, 'r'}, {"stop-after", 1, NULL, 's'}, + {"zone-axis", 0, &config_zoneaxis, 1}, {0, 0, NULL, 0} }; @@ -283,6 +315,9 @@ 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 { @@ -309,7 +344,8 @@ int main(int argc, char *argv[]) if ( n_patterns % config_every == 0 ) { process_reflections(ref, trueref, counts, n_patterns, mol->cell, - config_rvsq); + config_rvsq, + config_zoneaxis); } if ( n_patterns == config_stopafter ) break; @@ -337,7 +373,9 @@ int main(int argc, char *argv[]) fclose(fh); - write_reflections("results/reflections.hkl", counts, ref); + write_reflections("results/reflections.hkl", counts, ref, 0, NULL); + + STATUS("There were %u patterns.\n", n_patterns); return 0; } |