Commit: 687c9166f823b296ad27b6e74bb7e35e80eaf2bc - MolDS (git)

Commit MetaInfo

• Revisão: 687c9166f823b296ad27b6e74bb7e35e80eaf2bc (tree)
• Hora: 2011-01-07 11:07:31
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Mensagem de Log

Translate molecule is refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@46 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

• modified: src/base/InputParser.h
• modified: src/base/Molecule.h
• modified: src/base/Parameters.h

Diff

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -258,7 +258,7 @@ void InputParser::Parse(Molecule* molecule){
                double x = atof(inputTerms[j+1].c_str()) * Parameters::GetInstance()->GetAngstrom2AU();
                double y = atof(inputTerms[j+2].c_str()) * Parameters::GetInstance()->GetAngstrom2AU();
                double z = atof(inputTerms[j+3].c_str()) * Parameters::GetInstance()->GetAngstrom2AU();
-               molecule->SetTranslatingDifference(x, y, z);
+               Parameters::GetInstance()->SetTranslatingDifference(x, y, z);
                j+=3;
             }
             j++;   

--- a/src/base/Molecule.h
+++ b/src/base/Molecule.h
@@ -36,7 +36,6 @@ public:
    void SetRotatingAngle(double angle);
    void SetRotatingEularAngles(double alpha, double beta, double gamma);
    void SetRotatingType(RotatingType rotatingType);
-   void SetTranslatingDifference(double x, double y, double z);
    void Translate();
 private:
    vector<Atom*>* atomVect;
@@ -45,7 +44,6 @@ private:
    double* rotatingOrigin;
    double* rotatingAxis;
    double  rotatingAngle;
-   double* translatingDifference;
    EularAngle* rotatingEularAngles;
    RotatingType rotatingType;
    bool wasCalculatedCOMXyz;
@@ -56,7 +54,7 @@ private:
    void OutputPrincipalAxes(double** inertiaTensor, double* inertiaMoments);
    void OutputInertiaTensorOrigin();
    void OutputRotatingConditions();
-   void OutputTranslatingConditions();
+   void OutputTranslatingConditions(double* translatingDifference);
    string messageTotalNumberAOs;
    string messageTotalNumberAtoms;
    string messageTotalNumberValenceElectrons;
@@ -174,11 +172,6 @@ Molecule::~Molecule(){
       this->rotatingEularAngles = NULL;
       //cout << "rotatingEularAngles deleted\n";
    }
-   if(this->translatingDifference != NULL){
-      MallocerFreer::GetInstance()->FreeDoubleMatrix1d(this->translatingDifference);
-      this->translatingDifference = NULL;
-      //cout << "translatingDifference deleted\n";
-   }
 }
 
 vector<Atom*>* Molecule::GetAtomVect(){
@@ -558,37 +551,23 @@ void Molecule::OutputRotatingConditions(){
 
 }
 
-void Molecule::SetTranslatingDifference(double x, double y, double z){
-   if(this->translatingDifference == NULL){
-      this->translatingDifference = MallocerFreer::GetInstance()->MallocDoubleMatrix1d(3);
-   }
-
-   this->translatingDifference[0] = x;
-   this->translatingDifference[1] = y;
-   this->translatingDifference[2] = z;
-
-}
 
-/****
- * Call this->SetTranslatingDifference before calling this-function. 
- ***/
 void Molecule::Translate(){
 
    cout << this->messageStartTranslate;
 
-   if(this->translatingDifference == NULL){
-      this->SetTranslatingDifference(0.0, 0.0, 0.0);
-   }
+   double x = Parameters::GetInstance()->GetTranslatingDifference()[0];
+   double y = Parameters::GetInstance()->GetTranslatingDifference()[1];
+   double z = Parameters::GetInstance()->GetTranslatingDifference()[2];
 
-
-   this->OutputTranslatingConditions(); 
+   this->OutputTranslatingConditions(Parameters::GetInstance()->GetTranslatingDifference()); 
 
    Atom* atom;
    for(int i=0; i<this->atomVect->size(); i++){
          atom = (*this->atomVect)[i]; 
-         atom->GetXyz()[0] += this->translatingDifference[0];
-         atom->GetXyz()[1] += this->translatingDifference[1];
-         atom->GetXyz()[2] += this->translatingDifference[2];
+         atom->GetXyz()[0] += x;
+         atom->GetXyz()[1] += y;
+         atom->GetXyz()[2] += z;
    }
    
    this->wasCalculatedCOMXyz = false;
@@ -600,21 +579,20 @@ void Molecule::Translate(){
    cout << this->messageDoneTranslate;
 }
 
-void Molecule::OutputTranslatingConditions(){
+void Molecule::OutputTranslatingConditions(double* translatingDifference){
 
    double angst2AU = Parameters::GetInstance()->GetAngstrom2AU();
 
-   // rotating origin
    cout << this->messageTranslatingDifference;
    cout << this->messageTranslatingDifferenceTitleAng;
-   printf("\t\t%e\t%e\t%e\n\n",this->translatingDifference[0]/angst2AU,
-                               this->translatingDifference[1]/angst2AU,
-                               this->translatingDifference[2]/angst2AU);
+   printf("\t\t%e\t%e\t%e\n\n",translatingDifference[0]/angst2AU,
+                               translatingDifference[1]/angst2AU,
+                               translatingDifference[2]/angst2AU);
 
    cout << this->messageTranslatingDifferenceTitleAU;
-   printf("\t\t%e\t%e\t%e\n\n",this->translatingDifference[0],
-                               this->translatingDifference[1],
-                               this->translatingDifference[2]);
+   printf("\t\t%e\t%e\t%e\n\n",translatingDifference[0],
+                               translatingDifference[1],
+                               translatingDifference[2]);
 
 }
 

--- a/src/base/Parameters.h
+++ b/src/base/Parameters.h
@@ -27,6 +27,8 @@ public:
    double GetBondingAdjustParameterK();
    TheoryType GetCurrentTheory();
    void SetCurrentTheory(TheoryType theory);
+   void SetTranslatingDifference(double x, double y, double z);
+   double* GetTranslatingDifference();
 
 private:
    static Parameters* parameters;
@@ -45,6 +47,7 @@ private:
    double degree2Radian;
    double bondingAdjustParameterK; //see (3.79) in J. A. Pople book
    TheoryType currentTheory;
+   double translatingDifference[3];
 
 };
 Parameters* Parameters::parameters = NULL;
@@ -79,6 +82,9 @@ void Parameters::SetDefaultValues(){
    this->currentTheory = CNDO2;
    this->gMolin2AU = pow(10.0,5.0)/(6.0221415*9.1095);
    this->degree2Radian = M_PI / 180.0;
+   this->translatingDifference[0] = 0.0;
+   this->translatingDifference[1] = 0.0;
+   this->translatingDifference[2] = 0.0;
 }
 
 double Parameters::GetThresholdSCF(){
@@ -129,6 +135,17 @@ void Parameters::SetCurrentTheory(TheoryType theory){
    this->currentTheory = theory;
 }
 
+void Parameters::SetTranslatingDifference(double x, double y, double z){
+   this->translatingDifference[0] = x;
+   this->translatingDifference[1] = y;
+   this->translatingDifference[2] = z;
+}
+
+double* Parameters::GetTranslatingDifference(){
+   return this->translatingDifference;
+}
+
+
 }
 #endif