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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1207 by chrisfen, Thu May 27 20:06:38 2004 UTC vs.
Revision 1268 by tim, Fri Jun 11 17:16:21 2004 UTC

# Line 1 | Line 1
1   #include <iostream>
2   #include <stdlib.h>
3   #include <math.h>
4 <
4 > #include "Rattle.hpp"
5 > #include "Roll.hpp"
6   #ifdef IS_MPI
7   #include "mpiSimulation.hpp"
8   #include <unistd.h>
# Line 32 | Line 33 | template<typename T> Integrator<T>::Integrator(SimInfo
33  
34    nAtoms = info->n_atoms;
35    integrableObjects = info->integrableObjects;
36 <
36 >
37 >  consFramework = new RattleFramework(info);
38 >
39 >  if(consFramework == NULL){
40 >    sprintf(painCave.errMsg,
41 >      "Integrator::Intergrator() Error: Memory allocation error for RattleFramework" );
42 >    painCave.isFatal = 1;
43 >    simError();
44 >  }
45 >  
46 > /*
47    // check for constraints
48  
49    constrainedA = NULL;
# Line 45 | Line 56 | template<typename T> Integrator<T>::Integrator(SimInfo
56    nConstrained = 0;
57  
58    checkConstraints();
59 <
59 > */
60   }
61  
62   template<typename T> Integrator<T>::~Integrator(){
63 +  if (consFramework != NULL)
64 +    delete consFramework;
65 + /*
66    if (nConstrained){
67      delete[] constrainedA;
68      delete[] constrainedB;
# Line 57 | Line 71 | template<typename T> Integrator<T>::~Integrator(){
71      delete[] moved;
72      delete[] oldPos;
73    }
74 + */
75   }
76  
77 + /*
78   template<typename T> void Integrator<T>::checkConstraints(void){
79    isConstrained = 0;
80  
# Line 93 | Line 109 | template<typename T> void Integrator<T>::checkConstrai
109        if (constrained){
110          dummy_plug = theArray[j]->get_constraint();
111          temp_con[nConstrained].set_a(dummy_plug->get_a());
112 <        temp_con[nConstrained].set_b(dummy_plug->get_b());
112 >        temp_con[nConstrained].set_b(Dummy_plug->get_b());
113          temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());
114  
115          nConstrained++;
# Line 151 | Line 167 | template<typename T> void Integrator<T>::checkConstrai
167  
168    delete[] temp_con;
169   }
170 + */
171  
155 –
172   template<typename T> void Integrator<T>::integrate(void){
173  
174    double runTime = info->run_time;
# Line 185 | Line 201 | template<typename T> void Integrator<T>::integrate(voi
201    tStats->removeCOMdrift();
202  
203    // initialize the retraints if necessary
204 <  if (info->useThermInt) {
204 >  if (info->useSolidThermInt && !info->useLiquidThermInt) {
205      myFF->initRestraints();
206    }
207  
208    // initialize the forces before the first step
209  
210    calcForce(1, 1);
211 <  
212 <  if (nConstrained){
213 <    preMove();
214 <    constrainA();
215 <    calcForce(1, 1);
216 <    constrainB();
201 <  }
211 >
212 >  //execute constraint algorithm to make sure at the very beginning the system is constrained  
213 >  consFramework->doPreConstraint();
214 >  consFramework->doConstrainA();
215 >  calcForce(1, 1);
216 >  consFramework->doConstrainB();
217    
218    if (info->setTemp){
219      thermalize();
# Line 255 | Line 270 | template<typename T> void Integrator<T>::integrate(voi
270  
271      if (info->getTime() >= currStatus){
272        statOut->writeStat(info->getTime());
258 –      if (info->useThermInt)
259 –        statOut->writeRaw(info->getTime());
273        calcPot = 0;
274        calcStress = 0;
275        currStatus += statusTime;
# Line 280 | Line 293 | template<typename T> void Integrator<T>::integrate(voi
293    }
294  
295    // dump out a file containing the omega values for the final configuration
296 <  if (info->useThermInt)
296 >  if (info->useSolidThermInt && !info->useLiquidThermInt)
297      myFF->dumpzAngle();
298    
299  
# Line 296 | Line 309 | template<typename T> void Integrator<T>::integrateStep
309    startProfile(pro3);
310   #endif //profile
311  
312 <  preMove();
312 >  //save old state (position, velocity etc)
313 >  consFramework->doPreConstraint();
314  
315   #ifdef PROFILE
316    endProfile(pro3);
# Line 392 | Line 406 | template<typename T> void Integrator<T>::moveA(void){
406      }
407    }
408  
409 <  if (nConstrained){
396 <    constrainA();
397 <  }
409 >  consFramework->doConstrainA();
410   }
411  
412  
# Line 435 | Line 447 | template<typename T> void Integrator<T>::moveB(void){
447      }
448    }
449  
450 <  if (nConstrained){
439 <    constrainB();
440 <  }
450 >  consFramework->doConstrainB();
451   }
452  
453 + /*
454   template<typename T> void Integrator<T>::preMove(void){
455    int i, j;
456    double pos[3];
# Line 698 | Line 709 | template<typename T> void Integrator<T>::constrainB(vo
709      simError();
710    }
711   }
712 <
712 > */
713   template<typename T> void Integrator<T>::rotationPropagation
714   ( StuntDouble* sd, double ji[3] ){
715  

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