2 |
|
#define _INTEGRATOR_H_ |
3 |
|
|
4 |
|
#include "Atom.hpp" |
5 |
+ |
#include "Molecule.hpp" |
6 |
|
#include "SRI.hpp" |
7 |
|
#include "AbstractClasses.hpp" |
8 |
|
#include "SimInfo.hpp" |
36 |
|
|
37 |
|
void checkConstraints( void ); |
38 |
|
void rotate( int axes1, int axes2, double angle, double j[3], |
39 |
< |
double A[9] ); |
39 |
> |
double A[3][3] ); |
40 |
|
|
41 |
|
|
42 |
|
ForceFields* myFF; |
64 |
|
double dt; |
65 |
|
double dt2; |
66 |
|
|
66 |
– |
double* pos; |
67 |
– |
double* vel; |
68 |
– |
double* frc; |
69 |
– |
double* trq; |
70 |
– |
double* Amat; |
71 |
– |
|
67 |
|
Thermo *tStats; |
68 |
|
StatWriter* statOut; |
69 |
|
DumpWriter* dumpOut; |
119 |
|
NPTi ( SimInfo *theInfo, ForceFields* the_ff); |
120 |
|
virtual ~NPTi() {}; |
121 |
|
|
122 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
123 |
+ |
calcStress = 1; |
124 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
125 |
+ |
} |
126 |
+ |
|
127 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
128 |
|
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
129 |
|
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
155 |
|
|
156 |
|
}; |
157 |
|
|
158 |
+ |
class NPTim : public Integrator{ |
159 |
+ |
|
160 |
+ |
public: |
161 |
+ |
|
162 |
+ |
NPTim ( SimInfo *theInfo, ForceFields* the_ff); |
163 |
+ |
virtual ~NPTim() {}; |
164 |
+ |
|
165 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
166 |
+ |
calcStress = 1; |
167 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
168 |
+ |
} |
169 |
+ |
|
170 |
+ |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
171 |
+ |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
172 |
+ |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
173 |
+ |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
174 |
+ |
|
175 |
+ |
protected: |
176 |
+ |
|
177 |
+ |
virtual void moveA( void ); |
178 |
+ |
virtual void moveB( void ); |
179 |
+ |
|
180 |
+ |
virtual int readyCheck(); |
181 |
+ |
|
182 |
+ |
Molecule* myMolecules; |
183 |
+ |
Atom** myAtoms; |
184 |
+ |
|
185 |
+ |
// chi and eta are the propagated degrees of freedom |
186 |
+ |
|
187 |
+ |
double chi; |
188 |
+ |
double eta; |
189 |
+ |
double NkBT; |
190 |
+ |
|
191 |
+ |
// targetTemp, targetPressure, and tauBarostat must be set. |
192 |
+ |
// One of qmass or tauThermostat must be set; |
193 |
+ |
|
194 |
+ |
double targetTemp; |
195 |
+ |
double targetPressure; |
196 |
+ |
double tauThermostat; |
197 |
+ |
double tauBarostat; |
198 |
+ |
|
199 |
+ |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
200 |
+ |
short int have_target_pressure; |
201 |
+ |
|
202 |
+ |
}; |
203 |
+ |
|
204 |
|
class NPTf : public Integrator{ |
205 |
|
|
206 |
|
public: |
208 |
|
NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
209 |
|
virtual ~NPTf() {}; |
210 |
|
|
211 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
212 |
+ |
calcStress = 1; |
213 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
214 |
+ |
} |
215 |
+ |
|
216 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
217 |
|
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
218 |
|
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
228 |
|
// chi and eta are the propagated degrees of freedom |
229 |
|
|
230 |
|
double chi; |
231 |
< |
double eta[9]; |
231 |
> |
double eta[3][3]; |
232 |
|
double NkBT; |
233 |
|
|
234 |
|
// targetTemp, targetPressure, and tauBarostat must be set. |
244 |
|
|
245 |
|
}; |
246 |
|
|
247 |
+ |
class NPTfm : public Integrator{ |
248 |
+ |
|
249 |
+ |
public: |
250 |
+ |
|
251 |
+ |
NPTfm ( SimInfo *theInfo, ForceFields* the_ff); |
252 |
+ |
virtual ~NPTfm() {}; |
253 |
+ |
|
254 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
255 |
+ |
calcStress = 1; |
256 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
257 |
+ |
} |
258 |
+ |
|
259 |
+ |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
260 |
+ |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
261 |
+ |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
262 |
+ |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
263 |
+ |
|
264 |
+ |
protected: |
265 |
+ |
|
266 |
+ |
virtual void moveA( void ); |
267 |
+ |
virtual void moveB( void ); |
268 |
+ |
|
269 |
+ |
virtual int readyCheck(); |
270 |
+ |
|
271 |
+ |
// chi and eta are the propagated degrees of freedom |
272 |
+ |
|
273 |
+ |
double chi; |
274 |
+ |
double eta[3][3]; |
275 |
+ |
double NkBT; |
276 |
+ |
|
277 |
+ |
// targetTemp, targetPressure, and tauBarostat must be set. |
278 |
+ |
// One of qmass or tauThermostat must be set; |
279 |
+ |
|
280 |
+ |
double targetTemp; |
281 |
+ |
double targetPressure; |
282 |
+ |
double tauThermostat; |
283 |
+ |
double tauBarostat; |
284 |
+ |
|
285 |
+ |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
286 |
+ |
short int have_target_pressure; |
287 |
+ |
|
288 |
+ |
}; |
289 |
+ |
|
290 |
|
#endif |