Commit: ca9b70a6cc10318eea861e3f31979aeec3d5db59 - MolDS (git)

Commit MetaInfo

• Revisão: ca9b70a6cc10318eea861e3f31979aeec3d5db59 (tree)
• Hora: 2011-01-07 14:51:51
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Mensagem de Log

for safety use

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@49 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

• modified: src/base/Molecule.h

Diff

--- a/src/base/Molecule.h
+++ b/src/base/Molecule.h
@@ -318,6 +318,9 @@ void Molecule::CalcPrincipalAxes(){
 
    cout << this->messageStartPrincipalAxes;
 
+   if(!this->wasCalculatedXyzCOM){
+      this->CalcXyzCOM();
+   }
    double inertiaTensorOrigin[3] = {this->xyzCOM[0], this->xyzCOM[1], this->xyzCOM[2]};
    if(Parameters::GetInstance()->GetInertiaTensorOrigin() != NULL){
       inertiaTensorOrigin[0] = Parameters::GetInstance()->GetInertiaTensorOrigin()[0];