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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC vs.
Revision 1284 by tim, Mon Jun 21 18:52:21 2004 UTC

# Line 2 | Line 2
2   #include <stdlib.h>
3   #include <math.h>
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 <  rattle = new RattleFramework(info);
37 >  consFramework = new RattleFramework(info);
38  
39 <  if(rattle == NULL){
39 >  if(consFramework == NULL){
40      sprintf(painCave.errMsg,
41        "Integrator::Intergrator() Error: Memory allocation error for RattleFramework" );
42      painCave.isFatal = 1;
# Line 59 | Line 60 | template<typename T> Integrator<T>::~Integrator(){
60   }
61  
62   template<typename T> Integrator<T>::~Integrator(){
63 <  if (rattle != NULL)
64 <    delete rattle;
63 >  if (consFramework != NULL)
64 >    delete consFramework;
65   /*
66    if (nConstrained){
67      delete[] constrainedA;
# Line 108 | 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 209 | Line 210 | template<typename T> void Integrator<T>::integrate(voi
210    calcForce(1, 1);
211  
212    //execute constraint algorithm to make sure at the very beginning the system is constrained  
213 <  rattle->doPreConstraint();
214 <  rattle->doRattleA();
215 <  calcForce(1, 1);
216 <  rattle->doRattleB();
213 >  //consFramework->doPreConstraint();
214 >  //consFramework->doConstrainA();
215 >  //calcForce(1, 1);
216 >  //consFramework->doConstrainB();
217    
218    if (info->setTemp){
219      thermalize();
# Line 309 | Line 310 | template<typename T> void Integrator<T>::integrateStep
310   #endif //profile
311  
312    //save old state (position, velocity etc)
313 <  rattle->doPreConstraint();
313 >  consFramework->doPreConstraint();
314  
315   #ifdef PROFILE
316    endProfile(pro3);
# Line 405 | Line 406 | template<typename T> void Integrator<T>::moveA(void){
406      }
407    }
408  
409 <  rattle->doRattleA();
409 >  consFramework->doConstrainA();
410   }
411  
412  
# Line 446 | Line 447 | template<typename T> void Integrator<T>::moveB(void){
447      }
448    }
449  
450 <  rattle->doRattleB();
450 >  consFramework->doConstrainB();
451   }
452  
453   /*

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