Commit: df42b133532c2c06c133905373a759669f8d8f0a - MolDS (git)

Commit MetaInfo

• Révision: df42b133532c2c06c133905373a759669f8d8f0a (tree)
• l'heure: 2011-09-30 21:42:20
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

Molecule::CalcXyzCOM is modified to calculate COM for eveytime when this method is called.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@165 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/Molecule.h

Modification

--- a/src/base/Molecule.h
+++ b/src/base/Molecule.h
@@ -162,29 +162,27 @@ double* Molecule::GetXyzCOM(){
 }
 
 void Molecule::CalcXyzCOM(){
-   if(!this->wasCalculatedXyzCOM){
-      double totalAtomicMass;
-      Atom* atom;
-      double* atomicXyz;
-      double atomicMass;
+   double totalAtomicMass;
+   Atom* atom;
+   double* atomicXyz;
+   double atomicMass;
 
-      for(int j=0; j<3; j++){
-         this->xyzCOM[j] = 0.0;
-      }
+   for(int j=0; j<3; j++){
+      this->xyzCOM[j] = 0.0;
+   }
       
-      for(int i=0; i<this->atomVect->size(); i++){
-         atom = (*this->atomVect)[i]; 
-         atomicXyz = atom->GetXyz();
-         atomicMass = atom->GetAtomicMass();
-         totalAtomicMass += atomicMass;
-         for(int j=0; j<3; j++){
-            this->xyzCOM[j] += atomicXyz[j] * atomicMass;
-         }
-      }
-      for(int i=0; i<3; i++){
-         this->xyzCOM[i]/=totalAtomicMass;
+   for(int i=0; i<this->atomVect->size(); i++){
+      atom = (*this->atomVect)[i]; 
+      atomicXyz = atom->GetXyz();
+      atomicMass = atom->GetAtomicMass();
+      totalAtomicMass += atomicMass;
+      for(int j=0; j<3; j++){
+         this->xyzCOM[j] += atomicXyz[j] * atomicMass;
       }
    }
+   for(int i=0; i<3; i++){
+      this->xyzCOM[i]/=totalAtomicMass;
+   }
    this->wasCalculatedXyzCOM = true;
 }