| 11 |
|
|
| 12 |
|
const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
| 13 |
|
const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2 |
| 14 |
+ |
const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm |
| 15 |
|
const int maxIteration = 300; |
| 16 |
|
const double tol = 1.0e-6; |
| 17 |
|
|
| 155 |
|
|
| 156 |
|
}; |
| 157 |
|
|
| 158 |
+ |
class NPTf : public Integrator{ |
| 159 |
+ |
|
| 160 |
+ |
public: |
| 161 |
+ |
|
| 162 |
+ |
NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
| 163 |
+ |
virtual ~NPTf() {}; |
| 164 |
+ |
|
| 165 |
+ |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
| 166 |
+ |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
| 167 |
+ |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
| 168 |
+ |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
| 169 |
+ |
|
| 170 |
+ |
protected: |
| 171 |
+ |
|
| 172 |
+ |
virtual void moveA( void ); |
| 173 |
+ |
virtual void moveB( void ); |
| 174 |
+ |
|
| 175 |
+ |
virtual int readyCheck(); |
| 176 |
+ |
|
| 177 |
+ |
// chi and eta are the propagated degrees of freedom |
| 178 |
+ |
|
| 179 |
+ |
double chi; |
| 180 |
+ |
double eta[9]; |
| 181 |
+ |
double NkBT; |
| 182 |
+ |
|
| 183 |
+ |
// targetTemp, targetPressure, and tauBarostat must be set. |
| 184 |
+ |
// One of qmass or tauThermostat must be set; |
| 185 |
+ |
|
| 186 |
+ |
double targetTemp; |
| 187 |
+ |
double targetPressure; |
| 188 |
+ |
double tauThermostat; |
| 189 |
+ |
double tauBarostat; |
| 190 |
+ |
|
| 191 |
+ |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
| 192 |
+ |
short int have_target_pressure; |
| 193 |
+ |
|
| 194 |
+ |
}; |
| 195 |
+ |
|
| 196 |
|
#endif |
