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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
Revision: 604
Committed: Tue Jul 15 03:08:00 2003 UTC (20 years, 11 months ago) by gezelter
File size: 7105 byte(s)
Log Message: 
Checking in changes for NPTim

File Contents

# User Rev Content
1 mmeineke 377 #ifndef _INTEGRATOR_H_
2     #define _INTEGRATOR_H_
3    
4     #include "Atom.hpp"
5 gezelter 604 #include "Molecule.hpp"
6 mmeineke 377 #include "SRI.hpp"
7     #include "AbstractClasses.hpp"
8     #include "SimInfo.hpp"
9     #include "ForceFields.hpp"
10 mmeineke 540 #include "Thermo.hpp"
11     #include "ReadWrite.hpp"
12 mmeineke 377
13 mmeineke 561 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 mmeineke 586 const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm
16 mmeineke 561 const int maxIteration = 300;
17     const double tol = 1.0e-6;
18    
19 mmeineke 540 class Integrator : public BaseIntegrator {
20 mmeineke 377
21     public:
22 mmeineke 561 Integrator( SimInfo *theInfo, ForceFields* the_ff );
23 mmeineke 548 virtual ~Integrator();
24 mmeineke 377 void integrate( void );
25    
26    
27 mmeineke 540 protected:
28 mmeineke 377
29 mmeineke 540 virtual void integrateStep( int calcPot, int calcStress );
30 mmeineke 548 virtual void preMove( void );
31 mmeineke 540 virtual void moveA( void );
32     virtual void moveB( void );
33     virtual void constrainA( void );
34     virtual void constrainB( void );
35 mmeineke 559 virtual int readyCheck( void ) { return 1; }
36 mmeineke 377
37 mmeineke 540 void checkConstraints( void );
38 mmeineke 377 void rotate( int axes1, int axes2, double angle, double j[3],
39 gezelter 600 double A[3][3] );
40 mmeineke 377
41 mmeineke 540
42 mmeineke 377 ForceFields* myFF;
43    
44 mmeineke 540 SimInfo *info; // all the info we'll ever need
45     int nAtoms; /* the number of atoms */
46 mmeineke 548 int oldAtoms;
47 mmeineke 540 Atom **atoms; /* array of atom pointers */
48 mmeineke 423 Molecule* molecules;
49     int nMols;
50    
51 mmeineke 548 int isConstrained; // boolean to know whether the systems contains
52     // constraints.
53     int nConstrained; // counter for number of constraints
54     int *constrainedA; // the i of a constraint pair
55     int *constrainedB; // the j of a constraint pair
56     double *constrainedDsqr; // the square of the constraint distance
57    
58     int* moving; // tells whether we are moving atom i
59     int* moved; // tells whether we have moved atom i
60 mmeineke 561 double* oldPos; // pre constrained positions
61 mmeineke 548
62 mmeineke 540 short isFirst; /*boolean for the first time integrate is called */
63    
64     double dt;
65 mmeineke 541 double dt2;
66 gezelter 560
67 mmeineke 540 Thermo *tStats;
68     StatWriter* statOut;
69     DumpWriter* dumpOut;
70 mmeineke 377
71     };
72    
73 mmeineke 555 class NVE : public Integrator{
74 mmeineke 540
75 mmeineke 561 public:
76     NVE ( SimInfo *theInfo, ForceFields* the_ff ):
77 mmeineke 555 Integrator( theInfo, the_ff ){}
78     virtual ~NVE(){}
79    
80    
81    
82     };
83    
84 mmeineke 540 class NVT : public Integrator{
85    
86 gezelter 560 public:
87    
88 mmeineke 561 NVT ( SimInfo *theInfo, ForceFields* the_ff);
89     virtual ~NVT() {}
90 mmeineke 540
91 gezelter 560 void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
92     void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
93    
94 mmeineke 540 protected:
95 gezelter 560
96 mmeineke 561 virtual void moveA( void );
97     virtual void moveB( void );
98 mmeineke 540
99 mmeineke 561 virtual int readyCheck();
100 gezelter 560
101 gezelter 565 // chi is a propagated degree of freedom.
102 gezelter 560
103 gezelter 565 double chi;
104 gezelter 560
105 gezelter 565 // targetTemp must be set. tauThermostat must also be set;
106 gezelter 560
107     double targetTemp;
108     double tauThermostat;
109 mmeineke 561
110 gezelter 565 short int have_tau_thermostat, have_target_temp;
111 gezelter 560
112 mmeineke 540 };
113    
114    
115 gezelter 574 class NPTi : public Integrator{
116 mmeineke 540
117 gezelter 560 public:
118    
119 gezelter 574 NPTi ( SimInfo *theInfo, ForceFields* the_ff);
120     virtual ~NPTi() {};
121 gezelter 560
122 mmeineke 594 virtual void integrateStep( int calcPot, int calcStress ){
123     calcStress = 1;
124     Integrator::integrateStep( calcPot, calcStress );
125     }
126    
127 gezelter 560 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;}
130     void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
131    
132     protected:
133    
134 mmeineke 561 virtual void moveA( void );
135     virtual void moveB( void );
136 gezelter 560
137 mmeineke 561 virtual int readyCheck();
138 gezelter 560
139 gezelter 565 // chi and eta are the propagated degrees of freedom
140 gezelter 560
141 gezelter 565 double chi;
142     double eta;
143 gezelter 574 double NkBT;
144 gezelter 560
145     // targetTemp, targetPressure, and tauBarostat must be set.
146     // One of qmass or tauThermostat must be set;
147    
148     double targetTemp;
149     double targetPressure;
150     double tauThermostat;
151     double tauBarostat;
152    
153     short int have_tau_thermostat, have_tau_barostat, have_target_temp;
154 gezelter 565 short int have_target_pressure;
155 gezelter 560
156     };
157    
158 gezelter 596 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 gezelter 604 virtual void moveA( void );
178 gezelter 596 virtual void moveB( void );
179    
180     virtual int readyCheck();
181    
182 gezelter 604 Molecule* myMolecules;
183     Atom** myAtoms;
184    
185 gezelter 596 // 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 gezelter 576 class NPTf : public Integrator{
205    
206     public:
207    
208     NPTf ( SimInfo *theInfo, ForceFields* the_ff);
209     virtual ~NPTf() {};
210    
211 mmeineke 594 virtual void integrateStep( int calcPot, int calcStress ){
212     calcStress = 1;
213     Integrator::integrateStep( calcPot, calcStress );
214     }
215    
216 gezelter 576 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;}
219     void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
220    
221     protected:
222    
223     virtual void moveA( void );
224     virtual void moveB( void );
225    
226     virtual int readyCheck();
227    
228     // chi and eta are the propagated degrees of freedom
229    
230     double chi;
231 gezelter 588 double eta[3][3];
232 gezelter 576 double NkBT;
233    
234     // targetTemp, targetPressure, and tauBarostat must be set.
235     // One of qmass or tauThermostat must be set;
236    
237     double targetTemp;
238     double targetPressure;
239     double tauThermostat;
240     double tauBarostat;
241    
242     short int have_tau_thermostat, have_tau_barostat, have_target_temp;
243     short int have_target_pressure;
244    
245     };
246    
247 gezelter 596 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 mmeineke 377 #endif