From: toshinagata1964 <toshinagata1964@a2be9bc6-48de-4e38-9406-05402d4bc13c>
Date: Mon, 17 Jun 2013 11:34:49 +0000 (+0000)
Subject: When antechamber is successfully run, existing improper torsions are removed (it... 
X-Git-Tag: v1.0.2~271
X-Git-Url: http://git.osdn.net/view?a=commitdiff_plain;h=4cc11541c8231dcaa60a76a1623c4841d5c8e9a2;p=molby%2FMolby.git

When antechamber is successfully run, existing improper torsions are removed (it will be automatically built when running MM/MD)

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
--- 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
--- 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  */