When antechamber is successfully run, existing improper torsions are removed (it...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@367 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/md.rb b/Scripts/md.rb
index f5a51b7..0a4645d 100755 (executable)
--- a/Scripts/md.rb
+++ b/Scripts/md.rb
@@ -603,6 +603,9 @@ class Molecule
          error_message_box("Cannot import parmchk output.")
          return n
        end
+       if self.nimpropers > 0
+         remove_improper(IntGroup[0...self.nimpropers])
+       end
        log_level = get_global_settings("antechamber.log_level")
        log_keep_number = get_global_settings("antechamber.log_keep_number")
        erase_old_logs(tdir, log_level, log_keep_number)

diff --git a/wxSources/MyDocument.cpp b/wxSources/MyDocument.cpp
index 46624b0..cebc7a1 100755 (executable)
--- a/wxSources/MyDocument.cpp
+++ b/wxSources/MyDocument.cpp
@@ -1372,6 +1372,16 @@ MyDocument::OnInvokeAntechamber(wxCommandEvent &event)
                }
        }
        
+       if (status == 0) {
+               /*  Remove improper torsions (they should be rebuilt)  */
+               if (mol->nimpropers > 0) {
+                       IntGroup *ig;
+                       ig = IntGroupNewWithPoints(0, mol->nimpropers, -1);
+                       MolActionCreateAndPerform(mol, gMolActionDeleteImpropers, ig);
+                       IntGroupRelease(ig);
+               }
+       }
+       
        wxFileName::SetCwd(cwd);
 
        /*  Erase log files  */