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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 562 by gezelter, Fri Jun 20 20:50:17 2003 UTC vs.
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC

# Line 2 | Line 2
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"
# Line 11 | Line 12 | const int maxIteration = 300;
12  
13   const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
14   const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
15 + const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm
16   const int maxIteration = 300;
17   const double tol = 1.0e-6;
18  
17 – class Integrator : public BaseIntegrator {
19  
20 + template<typename T = BaseIntegrator> class Integrator : public T {
21 +
22   public:
23    Integrator( SimInfo *theInfo, ForceFields* the_ff );
24    virtual ~Integrator();
# Line 34 | Line 37 | class Integrator : public BaseIntegrator { (protected)
37    
38    void checkConstraints( void );
39    void rotate( int axes1, int axes2, double angle, double j[3],
40 <               double A[9] );
40 >               double A[3][3] );
41  
42  
43    ForceFields* myFF;
# Line 62 | Line 65 | class Integrator : public BaseIntegrator { (protected)
65    double dt;
66    double dt2;
67  
65 –  double* pos;
66 –  double* vel;
67 –  double* frc;
68 –  double* trq;
69 –  double* Amat;
70 –
68    Thermo *tStats;
69    StatWriter*  statOut;
70    DumpWriter*  dumpOut;
71    
72   };
73  
74 < class NVE : public Integrator{
74 > typedef Integrator<BaseIntegrator> RealIntegrator;
75  
76 + template<typename T> class NVE : public T {
77 +
78   public:
79    NVE ( SimInfo *theInfo, ForceFields* the_ff ):
80 <    Integrator( theInfo, the_ff ){}
81 <  virtual ~NVE(){}
83 <
84 <  
85 <
80 >    T( theInfo, the_ff ){}
81 >  virtual ~NVE(){}  
82   };
83  
88 – class NVT : public Integrator{
84  
85 + template<typename T> class NVT : public T {
86 +
87   public:
88  
89    NVT ( SimInfo *theInfo, ForceFields* the_ff);
90    virtual ~NVT() {}
91  
95 –  void setQmass(double q) {qmass = q; have_qmass = 1;}
92    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
93    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
94  
# Line 103 | Line 99 | class NVT : public Integrator{ (protected)
99  
100    virtual int readyCheck();
101  
102 <  // zeta is a propagated degree of freedom.
102 >  // chi is a propagated degree of freedom.
103  
104 <  double zeta;
104 >  double chi;
105  
106 <  // targetTemp must be set.  One of qmass or tauThermostat must be set;
106 >  // targetTemp must be set.  tauThermostat must also be set;
107  
112 –  double qmass;
108    double targetTemp;
109    double tauThermostat;
110 +  
111 +  short int have_tau_thermostat, have_target_temp;
112  
113 + };
114 +
115 +
116 +
117 + template<typename T> class NPTi : public T{
118 +
119 + public:
120 +
121 +  NPTi ( SimInfo *theInfo, ForceFields* the_ff);
122 +  virtual ~NPTi() {};
123 +
124 +  virtual void integrateStep( int calcPot, int calcStress ){
125 +    calcStress = 1;
126 +    T::integrateStep( calcPot, calcStress );
127 +  }
128 +
129 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
130 +  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
131 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
132 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
133 +
134 + protected:
135 +
136 +  virtual void  moveA( void );
137 +  virtual void moveB( void );
138 +
139 +  virtual int readyCheck();
140 +
141 +  // chi and eta are the propagated degrees of freedom
142 +
143 +  double chi;
144 +  double eta;
145    double NkBT;
117 –  
118 –  short int have_tau_thermostat, have_target_temp, have_qmass;
146  
147 +  // targetTemp, targetPressure, and tauBarostat must be set.  
148 +  // One of qmass or tauThermostat must be set;
149 +
150 +  double targetTemp;
151 +  double targetPressure;
152 +  double tauThermostat;
153 +  double tauBarostat;
154 +
155 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
156 +  short int have_target_pressure;
157 +
158   };
159  
160 + template<typename T> class NPTim : public T{
161  
162 < class NPT : public Integrator{
162 > public:
163  
164 +  NPTim ( SimInfo *theInfo, ForceFields* the_ff);
165 +  virtual ~NPTim() {};
166 +
167 +  virtual void integrateStep( int calcPot, int calcStress ){
168 +    calcStress = 1;
169 +    T::integrateStep( calcPot, calcStress );
170 +  }
171 +
172 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
173 +  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
174 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
175 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
176 +
177 + protected:
178 +
179 +  virtual void moveA( void );
180 +  virtual void moveB( void );
181 +
182 +  virtual int readyCheck();
183 +
184 +  Molecule* myMolecules;
185 +  Atom** myAtoms;
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 + template<typename T> class NPTf : public T{
207 +
208   public:
209  
210 <  NPT ( SimInfo *theInfo, ForceFields* the_ff);
211 <  virtual ~NPT() {};
210 >  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
211 >  virtual ~NPTf() {};
212  
213 <  void setQmass(double q) {qmass = q; have_qmass = 1;}
213 >  virtual void integrateStep( int calcPot, int calcStress ){
214 >    calcStress = 1;
215 >    T::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 140 | Line 227 | class NPT : public Integrator{ (protected)
227  
228    virtual int readyCheck();
229  
230 <  // zeta and epsilonDot are the propagated degrees of freedom.
230 >  // chi and eta are the propagated degrees of freedom
231  
232 <  double zeta;
233 <  double epsilonDot;
232 >  double chi;
233 >  double eta[3][3];
234 >  double NkBT;
235  
236    // targetTemp, targetPressure, and tauBarostat must be set.  
237    // One of qmass or tauThermostat must be set;
238  
151 –  double qmass;
239    double targetTemp;
240    double targetPressure;
241    double tauThermostat;
242    double tauBarostat;
243  
244    short int have_tau_thermostat, have_tau_barostat, have_target_temp;
245 <  short int have_target_pressure, have_qmass;
245 >  short int have_target_pressure;
246  
247   };
248  
249 + template<typename T> class NPTfm : public T{
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 +    T::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 +  Molecule* myMolecules;
274 +  Atom** myAtoms;
275 +
276 +  // chi and eta are the propagated degrees of freedom
277 +
278 +  double chi;
279 +  double eta[3][3];
280 +  double NkBT;
281 +
282 +  // targetTemp, targetPressure, and tauBarostat must be set.  
283 +  // One of qmass or tauThermostat must be set;
284 +
285 +  double targetTemp;
286 +  double targetPressure;
287 +  double tauThermostat;
288 +  double tauBarostat;
289 +
290 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
291 +  short int have_target_pressure;
292 +
293 + };
294 +
295   #endif

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