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#include "Thermo.hpp" |
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#include "ReadWrite.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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|
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class Integrator : public BaseIntegrator { |
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public: |
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Integrator( SimInfo &theInfo, ForceFields* the_ff ); |
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Integrator( SimInfo *theInfo, ForceFields* the_ff ); |
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virtual ~Integrator(); |
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void integrate( void ); |
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int* moving; // tells whether we are moving atom i |
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int* moved; // tells whether we have moved atom i |
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double* prePos; // pre constrained positions |
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double* oldPos; // pre constrained positions |
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short isFirst; /*boolean for the first time integrate is called */ |
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double dt; |
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double dt2; |
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const double kB = 8.31451e-7; // boltzmann constant in 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 int maxIteration = 300; |
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const double tol = 1.0e-6; |
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double* pos; |
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double* vel; |
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double* frc; |
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class NVE : public Integrator{ |
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NVE ( void ): |
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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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public: |
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NVT ( SimInfo &theInfo, ForceFields* the_ff) : |
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Integrator( theInfo, the_ff ); |
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virtual ~NVT(); |
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NVT ( SimInfo *theInfo, ForceFields* the_ff); |
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virtual ~NVT() {} |
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void setQmass(double q) {qmass = q; have_qmass = 1;} |
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void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
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void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
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protected: |
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virtual moveA( void ); |
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virtual moveB( void ); |
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virtual void moveA( void ); |
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virtual void moveB( void ); |
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int readyCheck(); |
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virtual int readyCheck(); |
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Atom** atoms; |
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// chi is a propagated degree of freedom. |
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// zeta is a propagated degree of freedom. |
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double chi; |
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double zeta; |
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// targetTemp must be set. tauThermostat must also be set; |
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// targetTemp must be set. One of qmass or tauThermostat must be set; |
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double targetTemp; |
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double tauThermostat; |
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short int have_tau_thermostat, have_target_temp; |
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double qmass; |
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}; |
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class NPTi : public Integrator{ |
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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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Integrator::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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// 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_target_temp, have_qmass; |
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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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class NPTim : public Integrator{ |
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class NPT : public Integrator{ |
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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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Integrator::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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|
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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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class NPTf : public Integrator{ |
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public: |
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NPT ( SimInfo &theInfo, ForceFields* the_ff) : |
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Integrator( theInfo, the_ff ); |
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virtual ~NPT(); |
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NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
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virtual ~NPTf() {}; |
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void setQmass(double q) {qmass = q; have_qmass = 1;} |
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virtual void integrateStep( int calcPot, int calcStress ){ |
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calcStress = 1; |
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Integrator::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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protected: |
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virtual moveA( void ); |
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virtual moveB( void ); |
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virtual void moveA( void ); |
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virtual void moveB( void ); |
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int readyCheck(); |
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virtual int readyCheck(); |
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Atom** atoms; |
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// chi and eta are the propagated degrees of freedom |
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// zeta and epsilonDot 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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double zeta; |
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double epsilonDot; |
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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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|
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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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class NPTfm : public Integrator{ |
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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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Integrator::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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|
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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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|
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double qmass; |
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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, have_qmass; |
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short int have_target_pressure; |
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}; |
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