Commit: 71e78f98e1041a3599830f4aa961de070971ee98 - MolDS (git)

Commit MetaInfo

• Revisão: 71e78f98e1041a3599830f4aa961de070971ee98 (tree)
• Hora: 2011-01-07 10:43:02
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Mensagem de Log

rotate molecule are implemented a little.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@45 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

• modified: src/base/Molecule.h

Diff

--- a/src/base/Molecule.h
+++ b/src/base/Molecule.h
@@ -30,6 +30,7 @@ public:
    void SetInertiaTensorOrigin(double x, double y, double z);
    void CalcPrincipalAxes();
    void Rotate();
+   void Rotate(EularAngle eularAngle);
    void SetRotatingOrigin(double x, double y, double z);
    void SetRotatingAxis(double x, double y, double z);
    void SetRotatingAngle(double angle);
@@ -478,6 +479,7 @@ void Molecule::Rotate(){
 
    cout << this->messageStartRotate;
 
+   // Default values are set if some conditions are not specified.
    if(this->rotatingOrigin == NULL){
       if(!this->wasCalculatedCOMXyz){
          this->CalcCOMXyz();
@@ -485,21 +487,30 @@ void Molecule::Rotate(){
       this->SetRotatingOrigin(this->COMXyz[0], this->COMXyz[1], this->COMXyz[2]);
    }
 
-   if(this->rotatingAxis == NULL){
+   if(this->rotatingType == Axis && this->rotatingAxis == NULL){
       this->SetRotatingAxis(0.0, 0.0, 1.0);
    }
 
-   if(this->rotatingEularAngles == NULL){
+   if(this->rotatingType == Eular && this->rotatingEularAngles == NULL){
       this->SetRotatingEularAngles(0.0, 0.0, 0.0);
    }
 
    this->OutputRotatingConditions(); 
 
-   // ToDo: rotate
+   // rotate
+   if(this->rotatingType == Axis){
+   }
+   else if(this->rotatingType == Eular){
+      this->Rotate(*this->rotatingEularAngles);
+   }
 
    cout << this->messageDoneRotate;
 }
 
+void Molecule::Rotate(EularAngle eularAngle){
+   // ToDo: rotate
+}
+
 void Molecule::OutputRotatingConditions(){
 
    double angst2AU = Parameters::GetInstance()->GetAngstrom2AU();