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-rw-r--r--src/process_hkl.c26
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);
}
}