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-rw-r--r--src/partialator.c76
1 files changed, 53 insertions, 23 deletions
diff --git a/src/partialator.c b/src/partialator.c
index 45098aee..f4a4bfb7 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -604,13 +604,22 @@ static void select_free_reflections(RefList *list, gsl_rng *rng)
static void write_to_pgraph(FILE *fh, RefList *list, RefList *full, Crystal *cr,
- int fr)
+ int fr, int inum)
{
Reflection *refl;
RefListIterator *iter;
double G = crystal_get_osf(cr);
double B = crystal_get_Bfac(cr);
UnitCell *cell = crystal_get_cell(cr);
+ char ins[5];
+
+ if ( inum >= 0 ) {
+ snprintf(ins, 4, "%i", inum);
+ } else {
+ ins[0] = 'F';
+ ins[1] = '\0';
+ }
+
for ( refl = first_refl(list, &iter);
refl != NULL;
@@ -641,8 +650,8 @@ static void write_to_pgraph(FILE *fh, RefList *list, RefList *full, Crystal *cr,
Ipart = get_intensity(refl) * corr;
pobs = Ipart / get_intensity(match);
- fprintf(fh, "%5i %4i %4i %4i %8.4f %8.3f %8.3f\n",
- fr, h, k, l, 2*res/1e9, pcalc, pobs);
+ fprintf(fh, "%5i %4i %4i %4i %e %8.3f %8.3f %s\n",
+ fr, h, k, l, 2*res, pcalc, pobs, ins);
}
}
@@ -658,22 +667,36 @@ static void write_specgraph(RefList *full, Crystal *crystal, int in)
double B = crystal_get_Bfac(crystal);
UnitCell *cell;
struct image *image = crystal_get_image(crystal);
+ char ins[5];
- snprintf(tmp, 256, "specgraph-iter%i.dat", in);
+ snprintf(tmp, 256, "specgraph%s.dat", suff);
+
+ if ( in == 0 ) {
+ fh = fopen(tmp, "w");
+ } else {
+ fh = fopen(tmp, "a");
+ }
- fh = fopen(tmp, "w");
if ( fh == NULL ) {
ERROR("Failed to open '%s'\n", tmp);
return;
}
- fprintf(fh, "Image: %s %s\n",
- image->filename, get_event_string(image->event));
-
- fprintf(fh, "khalf/m pcalc pobs\n");
+ if ( in == 0 ) {
+ fprintf(fh, "Image: %s %s\n",
+ image->filename, get_event_string(image->event));
+ fprintf(fh, "khalf/m 1/d(m) pcalc pobs iteration\n");
+ }
cell = crystal_get_cell(crystal);
+ if ( in >= 0 ) {
+ snprintf(ins, 4, "%i", in);
+ } else {
+ ins[0] = 'F';
+ ins[1] = '\0';
+ }
+
for ( refl = first_refl(crystal_get_reflections(crystal), &iter);
refl != NULL;
refl = next_refl(refl, iter) )
@@ -686,7 +709,7 @@ static void write_specgraph(RefList *full, Crystal *crystal, int in)
get_indices(refl, &h, &k, &l);
res = resolution(cell, h, k, l);
- /* FIXME Free-flagged reflections only */
+ /* FIXME Free-flagged reflections only? */
match = find_refl(full, h, k, l);
if ( match == NULL ) continue;
@@ -697,7 +720,8 @@ static void write_specgraph(RefList *full, Crystal *crystal, int in)
pobs = Ipart / Ifull;
pcalc = get_partiality(refl);
- fprintf(fh, "%e %f %f\n", get_khalf(refl), pcalc, pobs);
+ fprintf(fh, "%e %e %f %f %s\n", get_khalf(refl), 2.0*res,
+ pcalc, pobs, ins);
}
@@ -706,30 +730,36 @@ static void write_specgraph(RefList *full, Crystal *crystal, int in)
static void write_pgraph(RefList *full, Crystal **crystals, int n_crystals,
- int iter)
+ int iter, const char *suff)
{
FILE *fh;
char tmp[256];
int i;
- snprintf(tmp, 256, "pgraph-iter%i.dat", iter);
+ snprintf(tmp, 256, "pgraph%s.dat", suff);
+
+ if ( iter == 0 ) {
+ fh = fopen(tmp, "w");
+ } else {
+ fh = fopen(tmp, "a");
+ }
- fh = fopen(tmp, "w");
if ( fh == NULL ) {
ERROR("Failed to open '%s'\n", tmp);
return;
}
- fprintf(fh, " fr h k l 1/d(nm) pcalc pobs\n");
+ if ( iter == 0 ) {
+ fprintf(fh, " Crystal h k l 1/d(m) pcalc pobs iteration\n");
+ }
for ( i=0; i<n_crystals; i++ ) {
if ( crystal_get_user_flag(crystals[i]) != 0 ) continue;
write_to_pgraph(fh, crystal_get_reflections(crystals[i]), full,
- crystals[i], i);
+ crystals[i], i, iter);
}
fclose(fh);
-
}
@@ -1244,8 +1274,8 @@ int main(int argc, char *argv[])
/* Check rejection and write figures of merit */
check_rejection(crystals, n_crystals, full, max_B);
show_all_residuals(crystals, n_crystals, full);
- write_pgraph(full, crystals, n_crystals, 0);
- write_specgraph(full, crystals[0], 0);
+ write_pgraph(full, crystals, n_crystals, 0, "");
+ write_specgraph(full, crystals[0], 0, "");
/* Iterate */
for ( i=0; i<n_iter; i++ ) {
@@ -1268,8 +1298,8 @@ int main(int argc, char *argv[])
check_rejection(crystals, n_crystals, full, max_B);
show_all_residuals(crystals, n_crystals, full);
- write_pgraph(full, crystals, n_crystals, i+1);
- write_specgraph(full, crystals[0], i+1);
+ write_pgraph(full, crystals, n_crystals, i+1, "");
+ write_specgraph(full, crystals[0], i+1, "");
if ( output_everycycle ) {
@@ -1318,8 +1348,8 @@ int main(int argc, char *argv[])
/* Write final figures of merit (no rejection any more) */
show_all_residuals(crystals, n_crystals, full);
- write_pgraph(full, crystals, n_crystals, n_iter+1);
- write_specgraph(full, crystals[0], n_iter+1);
+ write_pgraph(full, crystals, n_crystals, n_iter+1, "");
+ write_specgraph(full, crystals[0], n_iter+1, "");
STATUS("Final profile radius: %e\n", crystal_get_profile_radius(crystals[0]));
/* Output results */