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root/group/branches/new_design/OOPSE-2.0/src/integrators/NVE.cpp
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Comparing branches/new_design/OOPSE-2.0/src/integrators/NVE.cpp (file contents):
Revision 1726 by tim, Wed Nov 10 22:50:03 2004 UTC vs.
Revision 1765 by tim, Mon Nov 22 20:55:52 2004 UTC

# Line 34 | Line 34 | namespace oopse {
34   #include "integrators/NVE.hpp"
35   namespace oopse {
36  
37 + Integrator* createNVE(SimInfo* info) {
38 +    return new NVE(info);
39 + }
40 +
41   //register the creator to IntegratorFactory
42 < REGISTER_CREATOR(IntegratorFactory, "NVE", NVE);
42 > IntegratorFactory::getInstance()->registerIntegrator("NVE", createNVE);
43  
44 < NVE::NVE(SimInfo* info) {
44 > NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){
45  
46   }
47  
48 < NVE::moveA(){
48 > void NVE::moveA(){
49      typename SimInfo::MoleculeIterator i;
50 <    std::vector<StuntDouble*>::iterator j;
50 >    typename Molecule::IntegrableObjectIterator  j;
51      Molecule* mol;
52      StuntDouble* integrableObject;
53      Vector3d vel;
# Line 52 | Line 56 | NVE::moveA(){
56      Vector3d Tb;
57      Vector3d ji;
58      double mass;
55 –
56 –    // Raw degrees of freedom that we have to set
59      
60 <    for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) {
60 >    for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
61          for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
62                 integrableObject = mol->nextIntegrableObject(j)) {
63  
# Line 92 | Line 94 | NVE::moveA(){
94  
95              
96          }
97 <    } //end for(mol = info->beginMolecule(i))
97 >    } //end for(mol = info_->beginMolecule(i))
98      
99 <    constraintAlgorithm->doConstrainA();
99 >    //constraintAlgorithm->doConstrainA();
100      
101   }    
102  
103 < NVE::moveB(){
103 > void NVE::moveB(){
104      typename SimInfo::MoleculeIterator i;
105 <    std::vector<StuntDouble*>::iterator j;
105 >    typename Molecule::IntegrableObjectIterator  j;
106      Molecule* mol;
107      StuntDouble* integrableObject;
108      Vector3d vel;
# Line 109 | Line 111 | NVE::moveB(){
111      Vector3d ji;
112      double mass;
113      
114 <    for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) {
114 >    for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
115          for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
116                 integrableObject = mol->nextIntegrableObject(j)) {
117  
# Line 139 | Line 141 | NVE::moveB(){
141  
142              
143          }
144 <    } //end for(mol = info->beginMolecule(i))
144 >    } //end for(mol = info_->beginMolecule(i))
145    
146  
147 <    constraintAlgorithm->doConstrainB();
147 >    //constraintAlgorithm->doConstrainB();
148  
149   }
150  
151 +
152 + void NVE::calcConservedQuantity() {
153 +
154 + }
155 +
156   } //end namespace oopse

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