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 |