diff options
| -rw-r--r-- | libcrystfel/src/reflist-utils.c | 11 | ||||
| -rw-r--r-- | libcrystfel/src/reflist-utils.h | 3 | ||||
| -rw-r--r-- | src/get_hkl.c | 3 | ||||
| -rw-r--r-- | src/gui_export.c | 9 |
4 files changed, 16 insertions, 10 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"); diff --git a/libcrystfel/src/reflist-utils.h b/libcrystfel/src/reflist-utils.h index bd60c642..ef65fba8 100644 --- a/libcrystfel/src/reflist-utils.h +++ b/libcrystfel/src/reflist-utils.h @@ -81,7 +81,8 @@ extern void reflist_add_command_and_version(RefList *list, extern int write_to_mtz(RefList *reflist, SymOpList *sym, UnitCell *cell, double min_res, double max_res, - const char *filename, const char *dataset_name); + const char *filename, const char *dataset_name, + const char *crystal_name, const char *project_name); extern int write_to_xds(RefList *reflist, SymOpList *sym, UnitCell *cell, double min_res, double max_res, const char *filename); diff --git a/src/get_hkl.c b/src/get_hkl.c index fb0d04fc..e80383e5 100644 --- a/src/get_hkl.c +++ b/src/get_hkl.c @@ -915,7 +915,8 @@ int main(int argc, char *argv[]) ERROR("You must provide the MTZ output filename.\n"); r = 1; } else { - r = write_to_mtz(input, mero, cell, 0, INFINITY, output, "dataset"); + r = write_to_mtz(input, mero, cell, 0, INFINITY, output, + "dataset", "crystal", "project"); } } else if ( strcasecmp(output_format_str, "xds") == 0 ) { if ( output == NULL ) { diff --git a/src/gui_export.c b/src/gui_export.c index 50bd126c..36f1a032 100644 --- a/src/gui_export.c +++ b/src/gui_export.c @@ -93,6 +93,7 @@ static int export_to_mtz(struct gui_merge_result *result, char *sym_str; SymOpList *sym; int r; + char *crystal_name; reflist = read_reflections_2(result->hkl, &sym_str); if ( reflist == NULL ) return 1; @@ -101,8 +102,14 @@ static int export_to_mtz(struct gui_merge_result *result, sym = get_pointgroup(sym_str); if ( sym == NULL ) return 1; + /* FIXME: Proposed labelling (GitLab #28): + * project = basename of folder containing crystfel.project */ + crystal_name = result->indexing_result_name; + if ( crystal_name == NULL ) { + crystal_name = "unknown"; + } r = write_to_mtz(reflist, sym, cell, min_res, max_res, filename, - result->name); + result->name, crystal_name, "project", bij); free_symoplist(sym); free(sym_str); |