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Revisión	aecfbc26e42b5f4783b6f08966acc433b95c14a1 (tree)
Tiempo	2014-01-11 21:21:39
Autor	Katsuhiko Nishimra <ktns.87@gmai...>
Commiter	Katsuhiko Nishimra

Factor Out OutputOptimizationStepMessage. #32881

--- a/src/optimization/BFGS.cpp

+++ b/src/optimization/BFGS.cpp

		@@ -150,7 +150,7 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
150	150	this->InitializeState(state, molecule);
151	151
152	152	for(int s=0; s<totalSteps; s++){
153		- this->OutputLog(boost::format("%s%d\n\n") % this->messageStartBFGSStep % (s+1));
	153	+ this->OutputOptimizationStepMessage(s);
154	154
155	155	// Store old Force data
156	156	MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension,

--- a/src/optimization/BFGS.h

+++ b/src/optimization/BFGS.h

		@@ -72,6 +72,9 @@ protected:
72	72	std::string formatIncreaseScalingFactor;
73	73
74	74	private:
	75	+ const std::string& OptimizationStepMessage() const{
	76	+ return this->messageStartBFGSStep;
	77	+ }
75	78	virtual void SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
76	79	MolDS_base::Molecule& molecule,
77	80	double* lineSearchedEnergy,

--- a/src/optimization/ConjugateGradient.cpp

+++ b/src/optimization/ConjugateGradient.cpp

		@@ -100,7 +100,7 @@ void ConjugateGradient::SearchMinimum(boost::shared_ptr<ElectronicStructure> ele
100	100
101	101	// conugate gradient loop
102	102	for(int s=0; s<totalSteps; s++){
103		- this->OutputLog(boost::format("%s%d\n\n") % this->messageStartConjugateGradientStep.c_str() % (s+1));
	103	+ this->OutputOptimizationStepMessage(s);
104	104	state.SetInitialEnergy(state.GetCurrentEnergy());
105	105
106	106	// do line search

--- a/src/optimization/ConjugateGradient.h

+++ b/src/optimization/ConjugateGradient.h

		@@ -41,6 +41,9 @@ protected:
41	41	void SetMessages();
42	42	private:
43	43	std::string messageStartConjugateGradientStep;
	44	+ const std::string& OptimizationStepMessage() const{
	45	+ return this->messageStartConjugateGradientStep;
	46	+ }
44	47	void SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
45	48	MolDS_base::Molecule& molecule,
46	49	double* lineSearchedEnergy,

--- a/src/optimization/Optimizer.cpp

+++ b/src/optimization/Optimizer.cpp

		@@ -195,6 +195,10 @@ void Optimizer::OutputMoleculeElectronicStructure(boost::shared_ptr<ElectronicSt
195	195	}
196	196	}
197	197
	198	+void Optimizer::OutputOptimizationStepMessage(int nthStep) const{
	199	+ this->OutputLog(boost::format("%s%d\n\n") % this->OptimizationStepMessage() % (nthStep+1));
	200	+}
	201	+
198	202	void Optimizer::LineSearch(boost::shared_ptr<ElectronicStructure> electronicStructure,
199	203	MolDS_base::Molecule& molecule,
200	204	double& lineSearchCurrentEnergy,

--- a/src/optimization/Optimizer.h

+++ b/src/optimization/Optimizer.h

		@@ -76,6 +76,7 @@ protected:
76	76	void OutputMoleculeElectronicStructure(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
77	77	MolDS_base::Molecule& molecule,
78	78	bool printsLogs) const;
	79	+ void OutputOptimizationStepMessage(int nthStep) const;
79	80	void LineSearch(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
80	81	MolDS_base::Molecule& molecule,
81	82	double &lineSearchCurrentEnergy,

		@@ -103,6 +104,7 @@ private:
103	104	double* lineSearchedEnergy,
104	105	bool* obainesOptimizedStructure) const = 0;
105	106	virtual void InitializeState(OptimizerState &state, const MolDS_base::Molecule& molecule) const = 0;
	107	+ virtual const std::string& OptimizationStepMessage() const = 0;
106	108	};
107	109
108	110	}

--- a/src/optimization/SteepestDescent.h

+++ b/src/optimization/SteepestDescent.h

		@@ -29,6 +29,9 @@ protected:
29	29	void SetMessages();
30	30	private:
31	31	std::string messageStartSteepestDescentStep;
	32	+ const std::string& OptimizationStepMessage() const{
	33	+ return this->messageStartSteepestDescentStep;
	34	+ }
32	35	void SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
33	36	MolDS_base::Molecule& molecule,
34	37	double* lineSearchedEnergy,