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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 586 by mmeineke, Wed Jul 9 22:14:06 2003 UTC vs.
Revision 600 by gezelter, Mon Jul 14 22:38:13 2003 UTC

# Line 35 | Line 35 | class Integrator : public BaseIntegrator { (protected)
35    
36    void checkConstraints( void );
37    void rotate( int axes1, int axes2, double angle, double j[3],
38 <               double A[9] );
38 >               double A[3][3] );
39  
40  
41    ForceFields* myFF;
# Line 63 | Line 63 | class Integrator : public BaseIntegrator { (protected)
63    double dt;
64    double dt2;
65  
66 –  double* pos;
67 –  double* vel;
68 –  double* frc;
69 –  double* trq;
70 –  double* Amat;
71 –
66    Thermo *tStats;
67    StatWriter*  statOut;
68    DumpWriter*  dumpOut;
# Line 124 | Line 118 | class NPTi : public Integrator{ (public)
118    NPTi ( SimInfo *theInfo, ForceFields* the_ff);
119    virtual ~NPTi() {};
120  
121 +  virtual void integrateStep( int calcPot, int calcStress ){
122 +    calcStress = 1;
123 +    Integrator::integrateStep( calcPot, calcStress );
124 +  }
125 +
126    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
127    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
128    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
# Line 155 | Line 154 | class NPTf : public Integrator{
154  
155   };
156  
157 + class NPTim : public Integrator{
158 +
159 + public:
160 +
161 +  NPTim ( SimInfo *theInfo, ForceFields* the_ff);
162 +  virtual ~NPTim() {};
163 +
164 +  virtual void integrateStep( int calcPot, int calcStress ){
165 +    calcStress = 1;
166 +    Integrator::integrateStep( calcPot, calcStress );
167 +  }
168 +
169 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
170 +  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
171 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
172 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
173 +
174 + protected:
175 +
176 +  virtual void  moveA( void );
177 +  virtual void moveB( void );
178 +
179 +  virtual int readyCheck();
180 +
181 +  // chi and eta are the propagated degrees of freedom
182 +
183 +  double chi;
184 +  double eta;
185 +  double NkBT;
186 +
187 +  // targetTemp, targetPressure, and tauBarostat must be set.  
188 +  // One of qmass or tauThermostat must be set;
189 +
190 +  double targetTemp;
191 +  double targetPressure;
192 +  double tauThermostat;
193 +  double tauBarostat;
194 +
195 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
196 +  short int have_target_pressure;
197 +
198 + };
199 +
200   class NPTf : public Integrator{
201  
202   public:
# Line 162 | Line 204 | class NPTf : public Integrator{ (public)
204    NPTf ( SimInfo *theInfo, ForceFields* the_ff);
205    virtual ~NPTf() {};
206  
207 +  virtual void integrateStep( int calcPot, int calcStress ){
208 +    calcStress = 1;
209 +    Integrator::integrateStep( calcPot, calcStress );
210 +  }
211 +
212    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
213    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
214    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
# Line 177 | Line 224 | class NPTf : public Integrator{ (public)
224    // chi and eta are the propagated degrees of freedom
225  
226    double chi;
227 <  double eta[9];
227 >  double eta[3][3];
228    double NkBT;
229  
230    // targetTemp, targetPressure, and tauBarostat must be set.  
# Line 193 | Line 240 | class NPTf : public Integrator{ (public)
240  
241   };
242  
243 + class NPTfm : public Integrator{
244 +
245 + public:
246 +
247 +  NPTfm ( SimInfo *theInfo, ForceFields* the_ff);
248 +  virtual ~NPTfm() {};
249 +
250 +  virtual void integrateStep( int calcPot, int calcStress ){
251 +    calcStress = 1;
252 +    Integrator::integrateStep( calcPot, calcStress );
253 +  }
254 +
255 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
256 +  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
257 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
258 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
259 +
260 + protected:
261 +
262 +  virtual void  moveA( void );
263 +  virtual void moveB( void );
264 +
265 +  virtual int readyCheck();
266 +
267 +  // chi and eta are the propagated degrees of freedom
268 +
269 +  double chi;
270 +  double eta[3][3];
271 +  double NkBT;
272 +
273 +  // targetTemp, targetPressure, and tauBarostat must be set.  
274 +  // One of qmass or tauThermostat must be set;
275 +
276 +  double targetTemp;
277 +  double targetPressure;
278 +  double tauThermostat;
279 +  double tauBarostat;
280 +
281 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
282 +  short int have_target_pressure;
283 +
284 + };
285 +
286   #endif

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