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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 548 by mmeineke, Wed Jun 4 21:06:45 2003 UTC vs.
Revision 600 by gezelter, Mon Jul 14 22:38:13 2003 UTC

# Line 9 | Line 9
9   #include "Thermo.hpp"
10   #include "ReadWrite.hpp"
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 +
18   class Integrator : public BaseIntegrator {
19  
20   public:
21 <  Integrator( SimInfo &theInfo, ForceFields* the_ff );
21 >  Integrator( SimInfo *theInfo, ForceFields* the_ff );
22    virtual ~Integrator();
23    void integrate( void );
24  
25  
26   protected:
21 –
27    
28    virtual void integrateStep( int calcPot, int calcStress );
29    virtual void preMove( void );
# Line 26 | Line 31 | class Integrator : public BaseIntegrator { (protected)
31    virtual void moveB( void );
32    virtual void constrainA( void );
33    virtual void constrainB( void );
34 +  virtual int  readyCheck( void ) { return 1; }
35    
30 –  
36    void checkConstraints( void );
37    void rotate( int axes1, int axes2, double angle, double j[3],
38                 double A[3][3] );
# Line 51 | Line 56 | class Integrator : public BaseIntegrator { (protected)
56    
57    int* moving; // tells whether we are moving atom i
58    int* moved;  // tells whether we have moved atom i
59 <  double* prePos; // pre constrained positions
59 >  double* oldPos; // pre constrained positions
60  
61    short isFirst; /*boolean for the first time integrate is called */
62    
63    double dt;
64    double dt2;
60 –  const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
65  
62 –  const int maxIteration = 300;
63 –  const double tol = 1.0e-6;
64 –
65 –  
66 –  double* pos;
67 –  double* vel;
68 –  double* frc;
69 –  double* trq;
70 –  double* Amat;
71 –  
72 –
73 –
66    Thermo *tStats;
67    StatWriter*  statOut;
68    DumpWriter*  dumpOut;
69    
70   };
71  
72 + class NVE : public Integrator{
73  
74 + public:
75 +  NVE ( SimInfo *theInfo, ForceFields* the_ff ):
76 +    Integrator( theInfo, the_ff ){}
77 +  virtual ~NVE(){}
78 +
79 +  
80 +
81 + };
82 +
83   class NVT : public Integrator{
84  
85 <  NVT ( void );
84 <  virtual ~NVT();
85 > public:
86  
87 +  NVT ( SimInfo *theInfo, ForceFields* the_ff);
88 +  virtual ~NVT() {}
89 +
90 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
91 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
92 +
93   protected:
87 –  virtual moveA( void );
88 –  virtual moveB( void );
94  
95 < };
95 >  virtual void moveA( void );
96 >  virtual void moveB( void );
97  
98 +  virtual int readyCheck();
99 +
100 +  // chi is a propagated degree of freedom.
101 +
102 +  double chi;
103 +
104 +  // targetTemp must be set.  tauThermostat must also be set;
105 +
106 +  double targetTemp;
107 +  double tauThermostat;
108    
109 +  short int have_tau_thermostat, have_target_temp;
110  
111 + };
112  
113 +
114 + class NPTi : public Integrator{
115 +
116 + public:
117 +
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;}
129 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
130 +
131 + protected:
132 +
133 +  virtual void  moveA( void );
134 +  virtual void moveB( void );
135 +
136 +  virtual int readyCheck();
137 +
138 +  // chi and eta are the propagated degrees of freedom
139 +
140 +  double chi;
141 +  double eta;
142 +  double NkBT;
143 +
144 +  // targetTemp, targetPressure, and tauBarostat must be set.  
145 +  // One of qmass or tauThermostat must be set;
146 +
147 +  double targetTemp;
148 +  double targetPressure;
149 +  double tauThermostat;
150 +  double tauBarostat;
151 +
152 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
153 +  short int have_target_pressure;
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:
203 +
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;}
215 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
216 +
217 + protected:
218 +
219 +  virtual void  moveA( void );
220 +  virtual void moveB( void );
221 +
222 +  virtual int readyCheck();
223 +
224 +  // chi and eta are the propagated degrees of freedom
225 +
226 +  double chi;
227 +  double eta[3][3];
228 +  double NkBT;
229 +
230 +  // targetTemp, targetPressure, and tauBarostat must be set.  
231 +  // One of qmass or tauThermostat must be set;
232 +
233 +  double targetTemp;
234 +  double targetPressure;
235 +  double tauThermostat;
236 +  double tauBarostat;
237 +
238 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
239 +  short int have_target_pressure;
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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