update features for ORCA6

3 months ago · 410a542883
parent 70ea631437
commit 410a542883
1 changed files with 4 additions and 3 deletions
--- a/lib/cmmde_orca.py
+++ b/lib/cmmde_orca.py
@ -177,9 +177,10 @@ end
           #     print('  RMSDMETRIC EIGENVALUE',file=f)
            #else: 
             #   print('  RMSDMETRIC RMSD',file=f)
-            print('  MAXENTROPY {}'.format(max_entropy),file=f)
-            print('  CONFTEMP {}'.format(conf_temp),file=f)
-            print('  MINDELS {}'.format(min_delta_S),file=f)
+            if max_entropy == 'True':
+                print('  MAXENTROPY {}'.format(max_entropy),file=f)
+                print('  CONFTEMP {}'.format(conf_temp),file=f)
+                print('  MINDELS {}'.format(min_delta_S),file=f)
            print('  CONFDEGEN {}'.format(conf_degen),file=f)
            print('  FREEHETEROATOMS {}'.format(free_heteroatoms),file=f)
            print('  FREENONHATOMS {}'.format(free_nonh_atoms),file=f)