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#include <iostream> |
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#include <vector> |
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#include "Atom.hpp" |
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#include "SimState.hpp" |
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#include "primitives/Atom.hpp" |
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#include "brains/SimState.hpp" |
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//#include "SimInfo.hpp" |
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//#include "ReadWrite.hpp" |
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//#include "brains/SimInfo.hpp" |
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//#include "io/ReadWrite.hpp" |
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class Restraints{ |
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Restraints(double lambdaVal, double lambdaExp); |
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~Restraints(); |
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void Calc_rVal(double position[3], int currentMol); |
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void Calc_body_thetaVal(double matrix[3][3], int currentMol); |
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void Calc_rVal(double position[3], double refPosition[3]); |
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void Calc_body_thetaVal(double matrix[3][3], double refUnit[3]); |
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void Calc_body_omegaVal(double matrix[3][3], double zAngle); |
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double Calc_Restraint_Forces(vector<StuntDouble*> vecParticles); |
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void Store_Init_Info(vector<StuntDouble*> vecParticles); |
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void Write_zAngle_File(vector<StuntDouble*> vecParticles); |
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// void Store_Init_Info(vector<StuntDouble*> vecParticles); |
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void Write_zAngle_File(vector<StuntDouble*> vecParticles, |
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int currTime, |
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int nIntObj); |
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double getVharm(); |
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private: |
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double lambdaValue; |
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double lambdaK; |
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vector<double> cofmPosX; |
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vector<double> cofmPosY; |
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vector<double> cofmPosZ; |
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vector<double> ubX0; |
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vector<double> uX0; |
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vector<double> ubY0; |
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vector<double> uY0; |
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vector<double> ubZ0; |
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vector<double> uZ0; |
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vector<double> vbX0; |
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vector<double> vX0; |
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vector<double> vbY0; |
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vector<double> vY0; |
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vector<double> vbZ0; |
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vector<double> vZ0; |
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// SimInfo *info; // all the info we'll ever need |
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// Atom **atoms; /* array of atom pointers */ |
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// DirectionalAtom* dAtom; |
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// SimInfo *againInfo; // all the info we'll ever need |
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char *token; |
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char fileName[200]; |
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char angleName[200]; |
