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 |
|
|
124 |
|
NPTi ( SimInfo *theInfo, ForceFields* the_ff); |
125 |
|
virtual ~NPTi() {}; |
126 |
|
|
127 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
128 |
+ |
calcStress = 1; |
129 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
130 |
+ |
} |
131 |
+ |
|
132 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
133 |
|
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
134 |
|
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
160 |
|
|
161 |
|
}; |
162 |
|
|
163 |
+ |
class NPTim : public Integrator{ |
164 |
+ |
|
165 |
+ |
public: |
166 |
+ |
|
167 |
+ |
NPTim ( SimInfo *theInfo, ForceFields* the_ff); |
168 |
+ |
virtual ~NPTim() {}; |
169 |
+ |
|
170 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
171 |
+ |
calcStress = 1; |
172 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
173 |
+ |
} |
174 |
+ |
|
175 |
+ |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
176 |
+ |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
177 |
+ |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
178 |
+ |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
179 |
+ |
|
180 |
+ |
protected: |
181 |
+ |
|
182 |
+ |
virtual void moveA( void ); |
183 |
+ |
virtual void moveB( void ); |
184 |
+ |
|
185 |
+ |
virtual int readyCheck(); |
186 |
+ |
|
187 |
+ |
// chi and eta are the propagated degrees of freedom |
188 |
+ |
|
189 |
+ |
double chi; |
190 |
+ |
double eta; |
191 |
+ |
double NkBT; |
192 |
+ |
|
193 |
+ |
// targetTemp, targetPressure, and tauBarostat must be set. |
194 |
+ |
// One of qmass or tauThermostat must be set; |
195 |
+ |
|
196 |
+ |
double targetTemp; |
197 |
+ |
double targetPressure; |
198 |
+ |
double tauThermostat; |
199 |
+ |
double tauBarostat; |
200 |
+ |
|
201 |
+ |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
202 |
+ |
short int have_target_pressure; |
203 |
+ |
|
204 |
+ |
}; |
205 |
+ |
|
206 |
|
class NPTf : public Integrator{ |
207 |
|
|
208 |
|
public: |
210 |
|
NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
211 |
|
virtual ~NPTf() {}; |
212 |
|
|
213 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
214 |
+ |
calcStress = 1; |
215 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
216 |
+ |
} |
217 |
+ |
|
218 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
219 |
|
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
220 |
|
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
230 |
|
// chi and eta are the propagated degrees of freedom |
231 |
|
|
232 |
|
double chi; |
233 |
< |
double eta[9]; |
233 |
> |
double eta[3][3]; |
234 |
|
double NkBT; |
235 |
|
|
236 |
|
// targetTemp, targetPressure, and tauBarostat must be set. |
246 |
|
|
247 |
|
}; |
248 |
|
|
249 |
+ |
class NPTfm : public Integrator{ |
250 |
+ |
|
251 |
+ |
public: |
252 |
+ |
|
253 |
+ |
NPTfm ( SimInfo *theInfo, ForceFields* the_ff); |
254 |
+ |
virtual ~NPTfm() {}; |
255 |
+ |
|
256 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
257 |
+ |
calcStress = 1; |
258 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
259 |
+ |
} |
260 |
+ |
|
261 |
+ |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
262 |
+ |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
263 |
+ |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
264 |
+ |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
265 |
+ |
|
266 |
+ |
protected: |
267 |
+ |
|
268 |
+ |
virtual void moveA( void ); |
269 |
+ |
virtual void moveB( void ); |
270 |
+ |
|
271 |
+ |
virtual int readyCheck(); |
272 |
+ |
|
273 |
+ |
// chi and eta are the propagated degrees of freedom |
274 |
+ |
|
275 |
+ |
double chi; |
276 |
+ |
double eta[3][3]; |
277 |
+ |
double NkBT; |
278 |
+ |
|
279 |
+ |
// targetTemp, targetPressure, and tauBarostat must be set. |
280 |
+ |
// One of qmass or tauThermostat must be set; |
281 |
+ |
|
282 |
+ |
double targetTemp; |
283 |
+ |
double targetPressure; |
284 |
+ |
double tauThermostat; |
285 |
+ |
double tauBarostat; |
286 |
+ |
|
287 |
+ |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
288 |
+ |
short int have_target_pressure; |
289 |
+ |
|
290 |
+ |
}; |
291 |
+ |
|
292 |
|
#endif |