Merge pull request #30 from rs-station/fofc

Phenix outputs include FoFc map coefficients
rs-station · Dec 4, 2023 · d0cdf43 · d0cdf43
2 parents 4a4e6a9 + 796cc89
commit d0cdf43
Showing 1 changed file with 6 additions and 2 deletions.
diff --git a/src/matchmaps/_utils.py b/src/matchmaps/_utils.py
@@ -224,6 +224,11 @@ def rigid_body_refinement_wrapper(
       mtz_label_amplitudes = "2FOFCWT"
       mtz_label_phases = "PH2FOFCWT"
     }
+    map_coefficients {
+      map_type = "mFo-DFc"
+      mtz_label_amplitudes = "FOFCWT"
+      mtz_label_phases = "PHFOFCWT"
+    }
   }
   refine {
     strategy = *rigid_body
@@ -239,7 +244,6 @@ def rigid_body_refinement_wrapper(
   }
 }
     """
-        # print('turned off BSS')
     else:
         with open(input_dir + eff) as file:
             eff_contents = file.read()
@@ -1007,4 +1011,4 @@ def _write_script(utility, arguments, script_name):
     with open(script_name + '.sh', "w") as file:
         file.write(contents)
 
-    return
+    return