diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/process_hkl.c | 12 | ||||
| -rw-r--r-- | src/reflections.c | 3 |
2 files changed, 12 insertions, 3 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index abb4422f..d110695b 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -161,13 +161,13 @@ 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); + snprintf(name, 63, "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); + snprintf(name, 63, "ZA-%u.dat", n_patterns); write_reflections(name, counts, ref, 1, cell); } @@ -342,6 +342,14 @@ int main(int argc, char *argv[]) write_reflections(output, counts, ref, 0, cell); } + if ( config_zoneaxis ) { + char name[64]; + UnitCell *cell = NULL; + if ( mol != NULL ) cell = mol->cell; + snprintf(name, 63, "ZA-%u.dat", n_patterns); + write_reflections(name, counts, ref, 1, cell); + } + STATUS("There were %u patterns.\n", n_patterns); return 0; diff --git a/src/reflections.c b/src/reflections.c index 93cecca9..6c26150d 100644 --- a/src/reflections.c +++ b/src/reflections.c @@ -34,7 +34,7 @@ void write_reflections(const char *filename, unsigned int *counts, } if ( fh == NULL ) { - ERROR("Couldn't open output file!\n"); + ERROR("Couldn't open output file '%s'.\n", filename); return; } @@ -45,6 +45,7 @@ void write_reflections(const char *filename, unsigned int *counts, 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++ ) { |