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#define _INTEGRATOR_H_ |
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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 "AbstractClasses.hpp" |
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#include "SimInfo.hpp" |
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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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const int maxIteration = 300; |
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const double tol = 1.0e-6; |
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class Integrator : public BaseIntegrator { |
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template<typename T = BaseIntegrator> class Integrator : public T { |
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public: |
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Integrator( SimInfo *theInfo, ForceFields* the_ff ); |
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virtual ~Integrator(); |
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void checkConstraints( void ); |
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void rotate( int axes1, int axes2, double angle, double j[3], |
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double A[9] ); |
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double A[3][3] ); |
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ForceFields* myFF; |
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double dt; |
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double dt2; |
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double* pos; |
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double* vel; |
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double* frc; |
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double* trq; |
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double* Amat; |
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Thermo *tStats; |
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StatWriter* statOut; |
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DumpWriter* dumpOut; |
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}; |
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class NVE : public Integrator{ |
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typedef Integrator<BaseIntegrator> RealIntegrator; |
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template<typename T> class NVE : public T { |
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public: |
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NVE ( SimInfo *theInfo, ForceFields* the_ff ): |
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Integrator( theInfo, the_ff ){} |
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virtual ~NVE(){} |
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T( theInfo, the_ff ){} |
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virtual ~NVE(){} |
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}; |
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class NVT : public Integrator{ |
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template<typename T> class NVT : public T { |
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public: |
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NVT ( SimInfo *theInfo, ForceFields* the_ff); |
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}; |
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class NPTi : public Integrator{ |
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template<typename T> class NPTi : public T{ |
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public: |
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NPTi ( SimInfo *theInfo, ForceFields* the_ff); |
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virtual ~NPTi() {}; |
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virtual void integrateStep( int calcPot, int calcStress ){ |
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calcStress = 1; |
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T::integrateStep( calcPot, calcStress ); |
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} |
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void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
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void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
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void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
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}; |
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class NPTf : public Integrator{ |
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template<typename T> class NPTim : public T{ |
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public: |
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NPTim ( SimInfo *theInfo, ForceFields* the_ff); |
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virtual ~NPTim() {}; |
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virtual void integrateStep( int calcPot, int calcStress ){ |
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calcStress = 1; |
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T::integrateStep( calcPot, calcStress ); |
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} |
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void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
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void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
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void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
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void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
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protected: |
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virtual void moveA( void ); |
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virtual void moveB( void ); |
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virtual int readyCheck(); |
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Molecule* myMolecules; |
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Atom** myAtoms; |
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// chi and eta are the propagated degrees of freedom |
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double chi; |
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double eta; |
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double NkBT; |
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// targetTemp, targetPressure, and tauBarostat must be set. |
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// One of qmass or tauThermostat must be set; |
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double targetTemp; |
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double targetPressure; |
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double tauThermostat; |
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double tauBarostat; |
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short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
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short int have_target_pressure; |
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}; |
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template<typename T> class NPTf : public T{ |
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public: |
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NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
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virtual ~NPTf() {}; |
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virtual void integrateStep( int calcPot, int calcStress ){ |
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calcStress = 1; |
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T::integrateStep( calcPot, calcStress ); |
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} |
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void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
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void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
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void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
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// chi and eta are the propagated degrees of freedom |
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double chi; |
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double eta[9]; |
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double eta[3][3]; |
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double NkBT; |
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// targetTemp, targetPressure, and tauBarostat must be set. |
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}; |
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template<typename T> class NPTfm : public T{ |
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public: |
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NPTfm ( SimInfo *theInfo, ForceFields* the_ff); |
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virtual ~NPTfm() {}; |
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virtual void integrateStep( int calcPot, int calcStress ){ |
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calcStress = 1; |
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T::integrateStep( calcPot, calcStress ); |
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} |
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void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
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void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
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void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
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void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
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protected: |
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virtual void moveA( void ); |
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virtual void moveB( void ); |
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virtual int readyCheck(); |
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Molecule* myMolecules; |
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Atom** myAtoms; |
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// chi and eta are the propagated degrees of freedom |
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double chi; |
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double eta[3][3]; |
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double NkBT; |
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|
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// targetTemp, targetPressure, and tauBarostat must be set. |
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// One of qmass or tauThermostat must be set; |
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double targetTemp; |
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double targetPressure; |
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double tauThermostat; |
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double tauBarostat; |
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short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
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short int have_target_pressure; |
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}; |
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#endif |