提交: c0750382365aef547d3551c293dc2c635af0c9d3 - MolDS (git)

Commit MetaInfo

• 修订版: c0750382365aef547d3551c293dc2c635af0c9d3 (tree)
• 时间: 2011-01-05 14:26:05
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

output moleculer basics are moved to Molecular.h from InputParser.h

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@32 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

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

差异

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -30,12 +30,6 @@ private:
    string messageTotalNumberAOs;
    string messageTotalNumberAtoms;
    string messageTotalNumberValenceElectrons;
-   string messageConfigration;
-   string messageConfigrationTitleAU;
-   string messageConfigrationTitleAng;
-   string messageCOM;
-   string messageCOMTitleAU;
-   string messageCOMTitleAng;
    string messageInputTerms;
    string messageScfConditions;
    string messageScfMaxIterations;
@@ -75,12 +69,6 @@ InputParser::InputParser(){
    this->messageTotalNumberAOs = "\tTotal number of valence AOs: ";
    this->messageTotalNumberAtoms = "\tTotal number of atoms: ";
    this->messageTotalNumberValenceElectrons = "\tTotal number of valence electrons: ";
-   this->messageConfigration = "\tMolecular configration:\n";
-   this->messageConfigrationTitleAU = "\t\t| i-th | atom type | x [a.u.] | y[a.u.] | z[a.u.] |\n";
-   this->messageConfigrationTitleAng = "\t\t| i-th | atom type | x [angst.] | y[angst.] | z[angst.] |\n";
-   this->messageCOM = "\tCenter of Mass:\n";
-   this->messageCOMTitleAU = "\t\t| x [a.u.] | y[a.u.] | z[a.u.] |\n";
-   this->messageCOMTitleAng = "\t\t| x [angst.] | y[angst.] | z[angst.] |\n";
    this->messageInputTerms = "Input terms:\n";
    this->messageScfConditions = "\tSCF conditions:\n";
    this->messageScfMaxIterations = "\t\tMax iterations: ";
@@ -259,44 +247,9 @@ void InputParser::CalcMolecularBasics(Molecule* molecule){
 
 void InputParser::OutputMolecularBasics(Molecule* molecule){
 
-   // Total number of Atoms
-   cout << this->messageTotalNumberAtoms << molecule->GetAtomVect()->size() << "\n";
-   cout << this->messageTotalNumberAOs << molecule->GetTotalNumberAOs() << "\n";
-   cout << this->messageTotalNumberValenceElectrons << molecule->GetTotalNumberValenceElectrons() << "\n\n";
-
-   // configuration
-   cout << this->messageConfigration;
-   cout << this->messageConfigrationTitleAng;
-   double ang2AU = Parameters::GetInstance()->GetAngstrom2AU();
-   for(int a=0; a<molecule->GetAtomVect()->size(); a++){
-      Atom* atom = (*molecule->GetAtomVect())[a];
-      printf("\t\t%d\t%s\t%e\t%e\t%e\n",a,AtomTypeStr(atom->GetAtomType()),
-            atom->GetXyz()[0]/ang2AU, atom->GetXyz()[1]/ang2AU, atom->GetXyz()[2]/ang2AU);
-   }
-   cout << "\n";
-
-   cout << this->messageConfigrationTitleAU;
-   for(int a=0; a<molecule->GetAtomVect()->size(); a++){
-      Atom* atom = (*molecule->GetAtomVect())[a];
-      printf("\t\t%d\t%s\t%e\t%e\t%e\n",a,AtomTypeStr(atom->GetAtomType()),
-            atom->GetXyz()[0], atom->GetXyz()[1], atom->GetXyz()[2]);
-   }
-   cout << "\n";
-
-   // Center of Mass
-   cout << this->messageCOM;
-   cout << this->messageCOMTitleAng;
-   printf("\t\t%e\t%e\t%e\n",molecule->GetCOMXyz()[0]/ang2AU, 
-                             molecule->GetCOMXyz()[1]/ang2AU, 
-                             molecule->GetCOMXyz()[2]/ang2AU);
-   cout << "\n";
-
-   cout << this->messageCOMTitleAU;
-   printf("\t\t%e\t%e\t%e\n",molecule->GetCOMXyz()[0], 
-                             molecule->GetCOMXyz()[1], 
-                             molecule->GetCOMXyz()[2]);
-   cout << "\n";
-
+   molecule->OutputTotalNumberAtomsAOsValenceelectrons();
+   molecule->OutputConfiguration();
+   molecule->OutputCOMXyz();
 }
 
 void InputParser::OutputScfConditions(){
@@ -306,7 +259,6 @@ void InputParser::OutputScfConditions(){
    printf("%s%e\n",this->messageScfRmsDensity.c_str(),Parameters::GetInstance()->GetThresholdSCF());
    cout << "\n";
 
-
 }
 void InputParser::OutputInputTerms(vector<string> inputTerms){
    

--- a/src/base/Molecule.h
+++ b/src/base/Molecule.h
@@ -17,8 +17,17 @@ private:
    vector<Atom*>* atomVect;
    double* COMXyz;
    bool wasCalculatedCOMXyz;
-   int totalNumberAO;
+   int totalNumberAOs;
    int totalNumberValenceElectrons;
+   string messageTotalNumberAOs;
+   string messageTotalNumberAtoms;
+   string messageTotalNumberValenceElectrons;
+   string messageConfiguration;
+   string messageConfigurationTitleAU;
+   string messageConfigurationTitleAng;
+   string messageCOM;
+   string messageCOMTitleAU;
+   string messageCOMTitleAng;
 public:
    Molecule();
    ~Molecule();
@@ -29,12 +38,24 @@ public:
    void CalcTotalNumberAOs();
    int GetTotalNumberValenceElectrons();
    void CalcTotalNumberValenceElectrons();
+   void OutputCOMXyz();
+   void OutputTotalNumberAtomsAOsValenceelectrons();
+   void OutputConfiguration();
 };
 
 Molecule::Molecule(){
    this->atomVect = new vector<Atom*>;
    this->COMXyz = MallocerFreer::GetInstance()->MallocDoubleMatrix1d(3);
    this->wasCalculatedCOMXyz = false;
+   this->messageTotalNumberAOs = "\tTotal number of valence AOs: ";
+   this->messageTotalNumberAtoms = "\tTotal number of atoms: ";
+   this->messageTotalNumberValenceElectrons = "\tTotal number of valence electrons: ";
+   this->messageConfiguration = "\tMolecular configration:\n";
+   this->messageConfigurationTitleAU = "\t\t| i-th | atom type | x [a.u.] | y[a.u.] | z[a.u.] |\n";
+   this->messageConfigurationTitleAng = "\t\t| i-th | atom type | x [angst.] | y[angst.] | z[angst.] |\n";
+   this->messageCOM = "\tCenter of Mass:\n";
+   this->messageCOMTitleAU = "\t\t| x [a.u.] | y[a.u.] | z[a.u.] |\n";
+   this->messageCOMTitleAng = "\t\t| x [angst.] | y[angst.] | z[angst.] |\n";
 }
 
 Molecule::~Molecule(){
@@ -88,14 +109,14 @@ void Molecule::CalcCOMXyz(){
 }
 
 int Molecule::GetTotalNumberAOs(){
-   return this->totalNumberAO;
+   return this->totalNumberAOs;
 }
 
 void Molecule::CalcTotalNumberAOs(){
-   this->totalNumberAO = 0; 
+   this->totalNumberAOs = 0; 
    for(int i=0; i<this->atomVect->size(); i++){
-      (*this->atomVect)[i]->SetFirstAOIndex(totalNumberAO);
-      this->totalNumberAO += (*this->atomVect)[i]->GetValence().size();
+      (*this->atomVect)[i]->SetFirstAOIndex(totalNumberAOs);
+      this->totalNumberAOs += (*this->atomVect)[i]->GetValence().size();
    }
 }
 
@@ -110,8 +131,49 @@ void Molecule::CalcTotalNumberValenceElectrons(){
    }
 }
 
+void Molecule::OutputConfiguration(){
+   double ang2AU = Parameters::GetInstance()->GetAngstrom2AU();
+   cout << this->messageConfiguration;
+   cout << this->messageConfigurationTitleAng;
+   for(int a=0; a<this->atomVect->size(); a++){
+      Atom* atom = (*this->atomVect)[a];
+      printf("\t\t%d\t%s\t%e\t%e\t%e\n",a,AtomTypeStr(atom->GetAtomType()),
+            atom->GetXyz()[0]/ang2AU, atom->GetXyz()[1]/ang2AU, atom->GetXyz()[2]/ang2AU);
+   }
+   cout << "\n";
+
+   cout << this->messageConfigurationTitleAU;
+   for(int a=0; a<this->atomVect->size(); a++){
+      Atom* atom = (*this->atomVect)[a];
+      printf("\t\t%d\t%s\t%e\t%e\t%e\n",a,AtomTypeStr(atom->GetAtomType()),
+            atom->GetXyz()[0], atom->GetXyz()[1], atom->GetXyz()[2]);
+   }
+   cout << "\n";
+
+}
+
+void Molecule::OutputCOMXyz(){
+   double ang2AU = Parameters::GetInstance()->GetAngstrom2AU();
+   cout << this->messageCOM;
+   cout << this->messageCOMTitleAng;
+   printf("\t\t%e\t%e\t%e\n",this->COMXyz[0]/ang2AU,
+                             this->COMXyz[1]/ang2AU,
+                             this->COMXyz[2]/ang2AU);
+   cout << "\n";
+
+   cout << this->messageCOMTitleAU;
+   printf("\t\t%e\t%e\t%e\n",this->COMXyz[0],
+                             this->COMXyz[1],
+                             this->COMXyz[2]);
+   cout << "\n";
 
+}
 
+void Molecule::OutputTotalNumberAtomsAOsValenceelectrons(){
+   cout << this->messageTotalNumberAtoms << this->atomVect->size() << "\n";
+   cout << this->messageTotalNumberAOs << this->totalNumberAOs << "\n";
+   cout << this->messageTotalNumberValenceElectrons << this->totalNumberValenceElectrons << "\n\n";
+}
 
 }
 #endif