Commit: 40e76f60f9a930abd0ca925fc9723ca0da62cdbd - MolDS (git)

Commit MetaInfo

• Revision: 40e76f60f9a930abd0ca925fc9723ca0da62cdbd (tree)
• Zeit: 2014-01-11 21:21:33
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Factor out OptimizerState::CastRef(). #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1640 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: src/optimization/ConjugateGradient.cpp
• modified: src/optimization/Optimizer.cpp
• modified: src/optimization/Optimizer.h

Diff

--- a/src/optimization/ConjugateGradient.cpp
+++ b/src/optimization/ConjugateGradient.cpp
@@ -131,32 +131,27 @@ void ConjugateGradient::UpdateSearchDirection(OptimizerState& stateOrig,
                                               boost::shared_ptr<ElectronicStructure> electronicStructure, 
                                               const MolDS_base::Molecule& molecule,
                                               int elecState) const{
-   try{
-      ConjugateGradientState& state = dynamic_cast<ConjugateGradientState&>(stateOrig);
-      for(int a=0;a<molecule.GetAtomVect().size();a++){
-         for(int i=0; i<CartesianType_end; i++){
-            state.GetOldMatrixForce()[a][i] = state.GetMatrixForce()[a][i];
-         }
-      }
-      state.SetMatrixForce(electronicStructure->GetForce(elecState));
-      double beta=0.0;
-      double temp=0.0;
-      for(int a=0;a<molecule.GetAtomVect().size();a++){
-         for(int i=0; i<CartesianType_end; i++){
-            temp += pow(state.GetOldMatrixForce()[a][i],2.0);
-            beta += (state.GetMatrixForce()[a][i] - state.GetOldMatrixForce()[a][i])*state.GetMatrixForce()[a][i];
-         }
+   ConjugateGradientState& state = stateOrig.CastRef<ConjugateGradientState>();
+   for(int a=0;a<molecule.GetAtomVect().size();a++){
+      for(int i=0; i<CartesianType_end; i++){
+         state.GetOldMatrixForce()[a][i] = state.GetMatrixForce()[a][i];
       }
-      beta /= temp;
-      for(int a=0;a<molecule.GetAtomVect().size();a++){
-         for(int i=0; i<CartesianType_end; i++){
-            state.GetMatrixSearchDirection()[a][i] *= beta;
-            state.GetMatrixSearchDirection()[a][i] += state.GetMatrixForce()[a][i];
-         }
+   }
+   state.SetMatrixForce(electronicStructure->GetForce(elecState));
+   double beta=0.0;
+   double temp=0.0;
+   for(int a=0;a<molecule.GetAtomVect().size();a++){
+      for(int i=0; i<CartesianType_end; i++){
+         temp += pow(state.GetOldMatrixForce()[a][i],2.0);
+         beta += (state.GetMatrixForce()[a][i] - state.GetOldMatrixForce()[a][i])*state.GetMatrixForce()[a][i];
       }
    }
-   catch(std::bad_cast& ex){
-      throw MolDSException(this->errorMessageFailedToDowncastState);
+   beta /= temp;
+   for(int a=0;a<molecule.GetAtomVect().size();a++){
+      for(int i=0; i<CartesianType_end; i++){
+         state.GetMatrixSearchDirection()[a][i] *= beta;
+         state.GetMatrixSearchDirection()[a][i] += state.GetMatrixForce()[a][i];
+      }
    }
 }
 

--- a/src/optimization/Optimizer.cpp
+++ b/src/optimization/Optimizer.cpp
@@ -49,6 +49,12 @@ using namespace MolDS_base_atoms;
 using namespace MolDS_base_factories;
 
 namespace MolDS_optimization{
+
+void Optimizer::OptimizerState::SetMessages(){
+   this->errorMessageFailedToDowncastState
+      = "Failed to downcast Optimizer::OptimizerState!";
+}
+
 Optimizer::Optimizer(){
    this->SetEnableTheoryTypes();
    //this->OutputLog("Optimizer created\n");
@@ -89,8 +95,6 @@ void Optimizer::Optimize(Molecule& molecule){
 void Optimizer::SetMessages(){
    this->errorMessageTheoryType = "\ttheory type = ";
    this->errorMessageTotalSteps = "\tTotal steps = ";
-   this->errorMessageFailedToDowncastState
-      = "Failed to downcast Optimizer::OptimizerState!";
    this->messageGeometyrOptimizationMetConvergence 
       = "\t\tGeometry otimization met convergence criterion(^^b\n\n\n";
    this->messageStartGeometryOptimization = "**********  START: Geometry optimization  **********\n";

--- a/src/optimization/Optimizer.h
+++ b/src/optimization/Optimizer.h
@@ -28,9 +28,11 @@ protected:
       double currentEnergy;
       double initialEnergy;
       double const* const* matrixForce;
+      std::string errorMessageFailedToDowncastState;
+      virtual void SetMessages();
    public:
       OptimizerState():
-         currentEnergy(0.0), initialEnergy(0.0), matrixForce(NULL){}
+         currentEnergy(0.0), initialEnergy(0.0), matrixForce(NULL){this->SetMessages();}
       virtual ~OptimizerState(){}
       double& GetCurrentEnergyRef(){return this->currentEnergy;}
       double GetCurrentEnergy(){return this->currentEnergy;}
@@ -40,6 +42,15 @@ protected:
       void SetCurrentEnergy(double currentEnergy){this->currentEnergy = currentEnergy;}
       void SetInitialEnergy(double initialEnergy){this->initialEnergy = initialEnergy;}
       void SetMatrixForce(double const* const* matrixForce){this->matrixForce = matrixForce;}
+      template<class State>
+      State& CastRef(){
+         try{
+            return dynamic_cast<State&>(*this);
+         }
+         catch(std::bad_cast& ex){
+            throw MolDS_base::MolDSException(this->errorMessageFailedToDowncastState);
+         }
+      }
    };
 public:
    Optimizer();
@@ -48,7 +59,6 @@ public:
 protected:
    std::string errorMessageNotEnebleTheoryType;
    std::string errorMessageGeometyrOptimizationNotConverged;
-   std::string errorMessageFailedToDowncastState;
    std::string messageLineSearchSteps;
    virtual void SetMessages();
    void UpdateMolecularCoordinates(MolDS_base::Molecule& molecule, double const* const* matrixForce, double dt) const;