154 |
|
|
155 |
|
}; |
156 |
|
|
157 |
+ |
class NPTf : public Integrator{ |
158 |
+ |
|
159 |
+ |
public: |
160 |
+ |
|
161 |
+ |
NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
162 |
+ |
virtual ~NPTf() {}; |
163 |
+ |
|
164 |
+ |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
165 |
+ |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
166 |
+ |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
167 |
+ |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
168 |
+ |
|
169 |
+ |
protected: |
170 |
+ |
|
171 |
+ |
virtual void moveA( void ); |
172 |
+ |
virtual void moveB( void ); |
173 |
+ |
|
174 |
+ |
virtual int readyCheck(); |
175 |
+ |
|
176 |
+ |
// chi and eta are the propagated degrees of freedom |
177 |
+ |
|
178 |
+ |
double chi; |
179 |
+ |
double eta[9]; |
180 |
+ |
double NkBT; |
181 |
+ |
|
182 |
+ |
// targetTemp, targetPressure, and tauBarostat must be set. |
183 |
+ |
// One of qmass or tauThermostat must be set; |
184 |
+ |
|
185 |
+ |
double targetTemp; |
186 |
+ |
double targetPressure; |
187 |
+ |
double tauThermostat; |
188 |
+ |
double tauBarostat; |
189 |
+ |
|
190 |
+ |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
191 |
+ |
short int have_target_pressure; |
192 |
+ |
|
193 |
+ |
}; |
194 |
+ |
|
195 |
|
#endif |