diff options
| -rw-r--r-- | src/cubeit.c | 3 | ||||
| -rw-r--r-- | src/estimate_background.c | 3 | ||||
| -rw-r--r-- | src/partialator.c | 8 | ||||
| -rw-r--r-- | src/peaks.c | 3 | ||||
| -rw-r--r-- | src/reintegrate.c | 3 | ||||
| -rw-r--r-- | src/stream.c | 6 | ||||
| -rw-r--r-- | src/stream.h | 2 |
7 files changed, 20 insertions, 8 deletions
diff --git a/src/cubeit.c b/src/cubeit.c index 7b40f8e5..30deb724 100644 --- a/src/cubeit.c +++ b/src/cubeit.c @@ -392,9 +392,10 @@ static void *get_image(void *qp) struct queue_args *qargs = qp; UnitCell *cell; char *filename; + double ph_ev; /* Get the next filename */ - if ( find_chunk(qargs->fh, &cell, &filename) ) { + if ( find_chunk(qargs->fh, &cell, &filename, &ph_ev) ) { return NULL; } diff --git a/src/estimate_background.c b/src/estimate_background.c index 6dd1b3c6..1f956377 100644 --- a/src/estimate_background.c +++ b/src/estimate_background.c @@ -154,8 +154,9 @@ int main(int argc, char *argv[]) char *filename; char line[1024]; int done = 0; + double ph_ev; - rval = find_chunk(fh, &cell, &filename); + rval = find_chunk(fh, &cell, &filename, &ph_ev); if ( rval != 0 ) break; do { diff --git a/src/partialator.c b/src/partialator.c index 3251f7e8..71f2831a 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -277,10 +277,11 @@ int main(int argc, char *argv[]) RefList *transfer; Reflection *refl; RefListIterator *iter; + double ph_en; - if ( find_chunk(fh, &cell, &filename) == 1 ) { - ERROR("Couldn't get all of the filenames and cells" - " from the input stream.\n"); + if ( find_chunk(fh, &cell, &filename, &ph_en) == 1 ) { + ERROR("Couldn't get all of the filenames, cells and" + "wavelengths from the input stream.\n"); return 1; } @@ -294,6 +295,7 @@ int main(int argc, char *argv[]) images[i].osf = 1.0; images[i].profile_radius = 0.005e9; images[i].reflections = reflist_new(); + images[i].lambda = ph_en_to_lambda(eV_to_J(ph_en)); /* Muppet proofing */ images[i].data = NULL; diff --git a/src/peaks.c b/src/peaks.c index 4ae0a70b..fa0d2843 100644 --- a/src/peaks.c +++ b/src/peaks.c @@ -657,6 +657,9 @@ static void output_header(FILE *ofh, UnitCell *cell, struct image *image) fprintf(ofh, "f0 = invalid\n"); } + fprintf(ofh, "photon_energy_eV = %f\n", + J_to_eV(ph_lambda_to_en(image->lambda))); + } diff --git a/src/reintegrate.c b/src/reintegrate.c index 09634cd7..a3ee85c9 100644 --- a/src/reintegrate.c +++ b/src/reintegrate.c @@ -158,9 +158,10 @@ static void *get_image(void *qp) struct queue_args *qargs = qp; UnitCell *cell; char *filename; + double ph_ev; /* Get the next filename */ - if ( find_chunk(qargs->fh, &cell, &filename) ) { + if ( find_chunk(qargs->fh, &cell, &filename, &ph_ev) ) { return NULL; } diff --git a/src/stream.c b/src/stream.c index 950069fb..d6a91be9 100644 --- a/src/stream.c +++ b/src/stream.c @@ -147,7 +147,7 @@ static UnitCell *read_orientation_matrix_rick(FILE *fh) } -int find_chunk(FILE *fh, UnitCell **cell, char **filename) +int find_chunk(FILE *fh, UnitCell **cell, char **filename, double *ev) { char line[1024]; char *rval = NULL; @@ -159,6 +159,10 @@ int find_chunk(FILE *fh, UnitCell **cell, char **filename) chomp(line); + if ( strncmp(line, "photon_energy_eV = ", 19) == 0 ) { + *ev = atof(line+19); + } + /* Look for the first line of a chunk */ if ( (strncmp(line, "Reflections from indexing", 25) != 0) && (strncmp(line, "## h5FilePath:", 14) != 0 ) ) { diff --git a/src/stream.h b/src/stream.h index b21b5e4d..5865aeca 100644 --- a/src/stream.h +++ b/src/stream.h @@ -18,7 +18,7 @@ extern int count_patterns(FILE *fh); -extern int find_chunk(FILE *fh, UnitCell **cell, char **filename); +extern int find_chunk(FILE *fh, UnitCell **cell, char **filename, double *ev); #endif /* STREAM_H */ |