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authorThomas White <taw@physics.org>2021-10-20 14:28:47 +0200
committerThomas White <taw@physics.org>2021-10-20 14:28:47 +0200
commitd6982b711b365477a3e44d2e20044f770fb9010f (patch)
tree7f5dd5b7e10efae8b93f18e5761d746e0fd0c37c /libcrystfel/src/reflist-utils.c
parent0b46b5003af6c6c45da1ff2455680f612f27fa47 (diff)
Set crystal name in MTZ files
When using the GUI, it will be set to the corresponding indexing result name.
Diffstat (limited to 'libcrystfel/src/reflist-utils.c')
-rw-r--r--libcrystfel/src/reflist-utils.c11
1 files changed, 4 insertions, 7 deletions
diff --git a/libcrystfel/src/reflist-utils.c b/libcrystfel/src/reflist-utils.c
index 8f461522..a2de12d8 100644
--- a/libcrystfel/src/reflist-utils.c
+++ b/libcrystfel/src/reflist-utils.c
@@ -1030,7 +1030,9 @@ int write_to_mtz(RefList *reflist,
double min_res,
double max_res,
const char *filename,
- const char *dataset_name)
+ const char *dataset_name,
+ const char *crystal_name,
+ const char *project_name)
{
#ifdef HAVE_LIBCCP4
MTZ *mtz;
@@ -1076,12 +1078,7 @@ int write_to_mtz(RefList *reflist,
cellp[4] = rad2deg(be);
cellp[5] = rad2deg(ga);
- /* FIXME: Proposed labelling (GitLab #28):
- * title = as above
- * project = basename of folder containing crystfel.project
- * crystal = name of indexing results run
- * dataset = name of merge results run */
- cr = MtzAddXtal(mtz, "Crystal_name", "Project_name", cellp);
+ cr = MtzAddXtal(mtz, crystal_name, project_name, cellp);
ds = MtzAddDataset(mtz, cr, dataset_name, 0.0);
columns[0] = MtzAddColumn(mtz, ds, "H", "H");
columns[1] = MtzAddColumn(mtz, ds, "K", "H");