diff options
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 26 |
1 files changed, 19 insertions, 7 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 58ad03d5..4d17d520 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -43,7 +43,9 @@ static void show_help(const char *s) " maximum intensity measured for that reflection.\n" " The default is to use the mean value from all\n" " measurements.\n" -" -e, --output-every=<n> Analyse figures of merit after every n patterns.\n"); +" -e, --output-every=<n> Analyse figures of merit after every n patterns.\n" +" -r, --rvsq Output lists of R vs |q| (\"Luzzatti plots\") when\n" +" analysing figures of merit.\n"); } @@ -164,7 +166,7 @@ static double *ideal_intensities(double complex *sfac) static void process_reflections(double *ref, double *trueref, unsigned int *counts, unsigned int n_patterns, - UnitCell *cell) + UnitCell *cell, int do_rvsq) { int j; double mean_counts; @@ -188,9 +190,11 @@ static void process_reflections(double *ref, double *trueref, " %i reflections measured, %f\n", n_patterns, R*100.0, scale, mean_counts, nmeas, calc_222/obs_222); - /* Record graph of R against q for this N */ - snprintf(name, 63, "results/R_vs_q-%u.dat", n_patterns); - write_RvsQ(name, ref, trueref, counts, scale, cell); + if ( do_rvsq ) { + /* Record graph of R against q for this N */ + snprintf(name, 63, "results/R_vs_q-%u.dat", n_patterns); + write_RvsQ(name, ref, trueref, counts, scale, cell); + } } @@ -206,6 +210,7 @@ int main(int argc, char *argv[]) struct molecule *mol; int config_maxonly = 0; int config_every = 1000; + int config_rvsq = 0; /* Long options */ const struct option longopts[] = { @@ -213,11 +218,12 @@ int main(int argc, char *argv[]) {"input", 1, NULL, 'i'}, {"max-only", 0, &config_maxonly, 1}, {"output-every", 1, NULL, 'e'}, + {"rvsq", 0, NULL, 'r'}, {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "hi:e:", longopts, NULL)) != -1) { + while ((c = getopt_long(argc, argv, "hi:e:r", longopts, NULL)) != -1) { switch (c) { case 'h' : { @@ -230,6 +236,11 @@ int main(int argc, char *argv[]) break; } + case 'r' : { + config_rvsq = 1; + break; + } + case 'e' : { config_every = atoi(optarg); break; @@ -286,7 +297,8 @@ int main(int argc, char *argv[]) n_patterns++; if ( n_patterns % config_every == 0 ) { process_reflections(ref, trueref, counts, - n_patterns, mol->cell); + n_patterns, mol->cell, + config_rvsq); } } |