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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1125 by gezelter, Mon Apr 19 22:13:01 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 33 | Line 34 | template<typename T> Integrator<T>::Integrator(SimInfo
34    nAtoms = info->n_atoms;
35    integrableObjects = info->integrableObjects;
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 + */
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 56 | 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 92 | 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 150 | Line 167 | template<typename T> void Integrator<T>::checkConstrai
167  
168    delete[] temp_con;
169   }
170 + */
171  
154 –
172   template<typename T> void Integrator<T>::integrate(void){
173  
174    double runTime = info->run_time;
# Line 160 | Line 177 | template<typename T> void Integrator<T>::integrate(voi
177    double thermalTime = info->thermalTime;
178    double resetTime = info->resetTime;
179  
180 <
180 >  double difference;
181    double currSample;
182    double currThermal;
183    double currStatus;
# Line 179 | Line 196 | template<typename T> void Integrator<T>::integrate(voi
196  
197    readyCheck();
198  
199 +  // remove center of mass drift velocity (in case we passed in a configuration
200 +  // that was drifting
201 +  tStats->removeCOMdrift();
202 +
203 +  // initialize the retraints if necessary
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();
191 <  }
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 211 | Line 236 | template<typename T> void Integrator<T>::integrate(voi
236   #endif // is_mpi
237  
238    while (info->getTime() < runTime && !stopIntegrator()){
239 <    if ((info->getTime() + dt) >= currStatus){
239 >    difference = info->getTime() + dt - currStatus;
240 >    if (difference > 0 || fabs(difference) < 1e-4 ){
241        calcPot = 1;
242        calcStress = 1;
243      }
# Line 265 | Line 291 | template<typename T> void Integrator<T>::integrate(voi
291      MPIcheckPoint();
292   #endif // is_mpi
293    }
294 +
295 +  // dump out a file containing the omega values for the final configuration
296 +  if (info->useSolidThermInt && !info->useLiquidThermInt)
297 +    myFF->dumpzAngle();
298 +  
299  
300    delete dumpOut;
301    delete statOut;
# Line 278 | 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 300 | Line 332 | template<typename T> void Integrator<T>::integrateStep
332    MPIcheckPoint();
333   #endif // is_mpi
334  
303 –
335    // calc forces
305 –
336    calcForce(calcPot, calcStress);
337  
338   #ifdef IS_MPI
# Line 337 | Line 367 | template<typename T> void Integrator<T>::moveA(void){
367    double Tb[3], ji[3];
368    double vel[3], pos[3], frc[3];
369    double mass;
370 +  double omega;
371  
372    for (i = 0; i < integrableObjects.size() ; i++){
373      integrableObjects[i]->getVel(vel);
# Line 375 | Line 406 | template<typename T> void Integrator<T>::moveA(void){
406      }
407    }
408  
409 <  if (nConstrained){
379 <    constrainA();
380 <  }
409 >  consFramework->doConstrainA();
410   }
411  
412  
# Line 418 | Line 447 | template<typename T> void Integrator<T>::moveB(void){
447      }
448    }
449  
450 <  if (nConstrained){
422 <    constrainB();
423 <  }
450 >  consFramework->doConstrainB();
451   }
452  
453 + /*
454   template<typename T> void Integrator<T>::preMove(void){
455    int i, j;
456    double pos[3];
# Line 681 | 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  
# Line 720 | Line 748 | template<typename T> void Integrator<T>::rotationPropa
748      
749      // rotate about the z-axis
750      angle = dt * ji[2] / I[2][2];
751 +    sd->addZangle(angle);
752      this->rotate( 0, 1, angle, ji, A);
753      
754      // rotate about the y-axis

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