diff --git a/src/xchemalign/aligner.py b/src/xchemalign/aligner.py index 3eb465f..2c3614b 100644 --- a/src/xchemalign/aligner.py +++ b/src/xchemalign/aligner.py @@ -652,12 +652,17 @@ def _perform_alignments(self, meta): # Constants.META_AIGNED_EVENT_MAP: aligned_event_map_path, Constants.META_AIGNED_X_MAP: aligned_xmap_path, Constants.META_AIGNED_DIFF_MAP: aligned_diff_map_path, + Constants.META_AIGNED_CRYSTALLOGRAPHIC_X_MAP: aligned_xmap_path, + Constants.META_AIGNED_CRYSTALLOGRAPHIC_DIFF_MAP: aligned_diff_map_path, } # if the event map is present then include it in the output if event_map_present: aligned_version_output[site_id][ Constants.META_AIGNED_EVENT_MAP ] = aligned_event_map_path + aligned_version_output[site_id][ + Constants.META_AIGNED_CRYSTALLOGRAPHIC_EVENT_MAP + ] = aligned_event_map_path i += 1 ## Add the reference alignments diff --git a/src/xchemalign/utils.py b/src/xchemalign/utils.py index 2c44948..ba4d946 100644 --- a/src/xchemalign/utils.py +++ b/src/xchemalign/utils.py @@ -97,6 +97,9 @@ class Constants: META_AIGNED_EVENT_MAP = "event_map" META_AIGNED_X_MAP = "sigmaa_map" META_AIGNED_DIFF_MAP = "diff_map" + META_AIGNED_CRYSTALLOGRAPHIC_EVENT_MAP = "event_map_crystallographic" + META_AIGNED_CRYSTALLOGRAPHIC_X_MAP = "sigmaa_map_crystallographic" + META_AIGNED_CRYSTALLOGRAPHIC_DIFF_MAP = "diff_map_crystallographic" META_CONFORMER_SITES = "conformer_sites" META_CONFORMER_SITE_NAME = "name" META_CONFORMER_SITE_REFERENCE_LIG = "lig_ref"