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#ifndef _INTEGRATOR_H_ |
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#define _INTEGRATOR_H_ |
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#include <string> |
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#include <vector> |
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#include "Atom.hpp" |
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#include "Molecule.hpp" |
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#include "SRI.hpp" |
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#include "ForceFields.hpp" |
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#include "Thermo.hpp" |
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#include "ReadWrite.hpp" |
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#include "ZConsWriter.hpp" |
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using namespace std; |
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const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
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const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2 |
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const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm |
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}; |
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template<typename T> class ZConstraint : public T { |
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public: |
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ZConstraint( SimInfo *theInfo, ForceFields* the_ff); |
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~ZConstraint(); |
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virtual void integrateStep( int calcPot, int calcStress ); |
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void setZConsTime(double time) {this->zconsTime = time;} |
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void getZConsTime() {return zconsTime;} |
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void setIndexOfAllZConsMols(vector<int> index) {indexOfAllZConsMols = index;} |
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void getIndexOfAllZConsMols() {return indexOfAllZConsMols;} |
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void setZConsOutput(const char * fileName) {zconsOutput = fileName;} |
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string getZConsOutput() {return zconsOutput;} |
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#ifdef IS_MPI |
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virtual void update(); //which is called to indicate the molecules' migration |
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#endif |
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protected: |
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double zconsTime; |
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void resetZ(void); |
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vector<Molecule*> zconsMols; |
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vector<double> massOfZConsMols; |
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vector<Molecule*> unconsMols; |
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vector<double> massOfUnconsMols; |
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double totalMassOfUncons; |
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vector<double> allRefZ; |
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vector<double> refZ; |
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vector<int> indexOfAllZConsMols; //index of All Z-Constraint Molecuels |
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int* indexOfZConsMols; //index of local Z-Constraint Molecules |
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double* fz; |
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private: |
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int isZConstraintMol(Molecule* mol); |
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string zconsOutput; |
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ZConsWriter* fzOut; |
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}; |
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#endif |
