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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 576 by gezelter, Tue Jul 8 21:10:16 2003 UTC vs.
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC

# Line 11 | Line 11 | const int maxIteration = 300;
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  
# Line 123 | Line 124 | class NPTi : public Integrator{ (public)
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;}
# Line 154 | Line 160 | class NPTf : public Integrator{
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:
# Line 161 | Line 210 | class NPTf : public Integrator{ (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;}
# Line 176 | Line 230 | class NPTf : public Integrator{ (public)
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.  
# Line 192 | Line 246 | class NPTf : public Integrator{ (public)
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

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