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#ifndef _OOPSEMINIMIZER_H_ |
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#define _OOPSEMINIMIZER_H_ |
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#include <iostream> |
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#include "Integrator.hpp" |
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#include "MinimizerParameterSet.hpp" |
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using namespace std; |
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const int MIN_LSERROR = -1; |
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const int MIN_MAXITER = 0; |
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const int MIN_CONVERGE = 1; |
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|
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const int CONVG_UNCONVG = 0; |
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const int CONVG_FTOL = 1; |
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const int CONVG_GTOL = 2; |
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const int CONVG_ABSGTOL = 3; |
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const int CONVG_STEPTOL = 4; |
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const int LS_SUCCEED =1; |
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const int LS_ERROR = -1; |
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|
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// base class of minimizer |
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|
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class OOPSEMinimizer : public RealIntegrator{ |
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public: |
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|
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OOPSEMinimizer(SimInfo *theInfo, ForceFields* the_ff, |
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MinimizerParameterSet* param); |
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virtual ~OOPSEMinimizer(); |
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|
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// |
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virtual void init() {} |
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|
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//driver function of minimization method |
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virtual void minimize(); |
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|
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// |
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virtual int step() = 0; |
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|
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// |
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virtual void prepareStep() {}; |
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|
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//line search algorithm, for the time being, we use back track algorithm |
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virtual int doLineSearch(vector<double>& direction, double stepSize); |
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virtual int checkConvg() = 0; |
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|
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//print detail information of the minimization method |
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virtual void printMinimizerInfo(); |
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|
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//save the result when minimization method is done |
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virtual void saveResult(){} |
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|
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//write out the trajectory |
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virtual void writeOut(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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// get the dimension of the model |
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int getDim() { return ndim; } |
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|
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//get the name of minimizer method |
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string getMinimizerName() { return minimizerName; } |
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//return number of current Iteration |
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int getCurIter() { return curIter; } |
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// set the verbose mode of minimizer |
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void setVerbose(bool verbose) { bVerbose = verbose;} |
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|
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//get and set the coordinate |
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vector<double> getX() { return curX; } |
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void setX(vector<double>& x); |
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//get and set the value of object function |
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double getF() { return curF; } |
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void setF(double f) { curF = f; } |
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vector<double> getG() { return curG; } |
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void setG(vector<double>& g); |
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|
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//get and set the gradient |
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vector<double> getGrad() { return curG; } |
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void setGrad(vector<double>& g) { curG = g; } |
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|
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//interal function to evaluate the energy and gradient in OOPSE |
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void calcEnergyGradient(vector<double>& x, 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 calcF(); |
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virtual void calcF(vector<double>& x, double&f, int& status); |
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//calculate the gradient |
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virtual void calcG(); |
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virtual void calcG(vector<double>& x, vector<double>& g, double& f, int& status); |
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|
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//calculate the hessian |
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//virtual void calcH(int& status); |
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//virtual void calcH(vector<double>& x, vector<dobule>& g, SymMatrix& h, int& status); |
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protected: |
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// transfrom cartesian and rotational coordinates into minimization coordinates |
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vector<double> getCoor(); |
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// transfrom minimization coordinates into cartesian and rotational coordinates |
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void setCoor(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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|
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// dimension of the model |
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int ndim; |
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//name of the minimizer |
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string minimizerName; |
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// current iteration number |
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int curIter; |
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//status of minimization |
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int minStatus; |
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//flag of verbose mode |
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bool bVerbose; |
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//parameter set of minimization method |
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MinimizerParameterSet* paramSet; |
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//status of energy and gradient evaluation |
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int egEvalStatus; |
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//initial coordinates |
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//vector<double> initX; |
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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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vector<double> curX; |
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//gradient at curent coordinates |
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vector<double> curG; |
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//hessian at current coordinates |
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//SymMatrix curH; |
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private: |
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//calculate the dimension od the model for minimization |
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void calcDim(); |
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}; |
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// steepest descent minimizer |
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class SDMinimizer : public OOPSEMinimizer{ |
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public: |
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SDMinimizer(SimInfo *theInfo, ForceFields* the_ff, |
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MinimizerParameterSet* param); |
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|
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virtual void init(); |
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virtual int step(); |
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virtual void prepareStep(); |
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virtual int checkConvg(); |
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protected: |
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vector<double> direction; |
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double prevF; |
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double stepSize; |
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}; |
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// conjugate gradient famlily minimzier |
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class CGFamilyMinmizer : public OOPSEMinimizer{ |
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public: |
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CGFamilyMinmizer(SimInfo *theInfo, ForceFields* the_ff, |
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MinimizerParameterSet* param); |
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|
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//check the convergence |
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virtual int checkConvg(); |
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protected: |
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vector<double> direction; |
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vector<double> prevX; |
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vector<double> prevG; |
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double prevF; |
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double stepSize; |
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}; |
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//Polak-Ribiere Conjugate Gradient Method |
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class PRCGMinimizer : public CGFamilyMinmizer{ |
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public: |
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PRCGMinimizer(SimInfo *theInfo, ForceFields* the_ff, |
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MinimizerParameterSet* param) |
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:CGFamilyMinmizer(theInfo, the_ff, param) {} |
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virtual int step(); |
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virtual void init(); |
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virtual void prepareStep(); |
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}; |
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#endif |