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#include <iostream> |
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#include "integrators/Integrator.hpp" |
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#include "io/DumpWriter.hpp" |
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#include "io/StatWriter.hpp" |
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#include "minimizers/MinimizerParameterSet.hpp" |
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#include "brains/ForceManager.hpp" |
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// base class of minimizer |
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namespace oopse { |
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const int LS_SUCCEED =1; |
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const int LS_ERROR = -1; |
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/** @todo move to math module */ |
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double dotProduct(const std::vector<double>& v1, const std::vector<double>& v2) { |
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if (v1.size() != v2.size()) { |
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} |
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double result = 0.0; |
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for (unsigned int i = 0; i < v1.size(); ++i) { |
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result += v1[i] * v2[i]; |
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} |
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return result; |
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} |
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/** |
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* @class OOPSEMinimizer |
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* base minimizer class |
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*/ |
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class OOPSEMinimizer { |
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public: |
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OOPSEMinimizer(SimInfo *theInfo, MinimizerParameterSet* param); |
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OOPSEMinimizer(SimInfo *rhs); |
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virtual ~OOPSEMinimizer(); |
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//save the result when minimization method is done |
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virtual void saveResult(){} |
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//write out the trajectory |
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virtual void writeOut(std::vector<double>&x, double curIter); |
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//get the status of minimization |
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int getMinStatus() {return minStatus;} |
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void setGrad(std::vector<double>& g) { curG = g; } |
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//interal function to evaluate the energy and gradient in OOPSE |
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void calcEnergyGradient(vector<double>& x, std::vector<double>& grad, double& |
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void calcEnergyGradient(std::vector<double>& x, std::vector<double>& grad, double& |
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energy, int& status); |
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//calculate the value of object function |
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//virtual void calcH(int& status); |
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//virtual void calcH(vector<double>& x, std::vector<dobule>& g, SymMatrix& h, int& status); |
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friend std::ostream& operator<<(std::ostream& os, const OOPSEMinimizer& minimizer); |
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protected: |
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// transfrom minimization coordinates into cartesian and rotational coordinates |
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void setCoor(std::vector<double>& x); |
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//flag of turning on shake algorithm |
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bool bShake; |
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//constraint the bonds; |
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int shakeR(); |
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//remove the force component along the bond direction |
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int shakeF(); |
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double calcPotential(); |
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SimInfo* info; |
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ForceManager* forceMan; |
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//parameter set of minimization method |
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MinimizerParameterSet* paramSet; |
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//flag of turning on shake algorithm |
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bool usingShake; |
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// dimension of the model |
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int ndim; |
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//flag of verbose mode |
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bool bVerbose; |
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//status of energy and gradient evaluation |
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int egEvalStatus; |
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//current value of the function |
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double curF; |
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// current coordinates |
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std::vector<double> curX; |
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//gradient at curent coordinates |
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std::vector<double> curG; |
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