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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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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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// base class of minimizer
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class ShakeMinFramework;
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class OOPSEMinimizer : public RealIntegrator {
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public:
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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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virtual void init() {}
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//driver function of minimization method
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virtual void minimize();
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//
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virtual int step() = 0;
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//
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virtual void prepareStep() {};
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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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//print detail information of the minimization method
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virtual void printMinimizerInfo();
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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(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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//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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//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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//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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//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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//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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// 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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ShakeMinFramework* shakeAlgo;
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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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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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//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
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