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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 1756 by tim, Thu Nov 18 23:26:27 2004 UTC

# Line 37 | Line 37 | NVE::NVE(SimInfo* info) {
37   //register the creator to IntegratorFactory
38   REGISTER_CREATOR(IntegratorFactory, "NVE", NVE);
39  
40 < NVE::NVE(SimInfo* info) {
40 > NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){
41  
42   }
43  
44 < NVE::moveA(){
44 > void NVE::moveA(){
45      typename SimInfo::MoleculeIterator i;
46      std::vector<StuntDouble*>::iterator j;
47      Molecule* mol;
# Line 52 | Line 52 | NVE::moveA(){
52      Vector3d Tb;
53      Vector3d ji;
54      double mass;
55 –
56 –    // Raw degrees of freedom that we have to set
55      
56 <    for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) {
56 >    for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
57          for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
58                 integrableObject = mol->nextIntegrableObject(j)) {
59  
# Line 92 | Line 90 | NVE::moveA(){
90  
91              
92          }
93 <    } //end for(mol = info->beginMolecule(i))
93 >    } //end for(mol = info_->beginMolecule(i))
94      
95      constraintAlgorithm->doConstrainA();
96      
97   }    
98  
99 < NVE::moveB(){
99 > void NVE::moveB(){
100      typename SimInfo::MoleculeIterator i;
101      std::vector<StuntDouble*>::iterator j;
102      Molecule* mol;
# Line 109 | Line 107 | NVE::moveB(){
107      Vector3d ji;
108      double mass;
109      
110 <    for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) {
110 >    for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
111          for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
112                 integrableObject = mol->nextIntegrableObject(j)) {
113  
# Line 139 | Line 137 | NVE::moveB(){
137  
138              
139          }
140 <    } //end for(mol = info->beginMolecule(i))
140 >    } //end for(mol = info_->beginMolecule(i))
141    
142  
143      constraintAlgorithm->doConstrainB();
144  
145   }
146  
147 +
148 + void NVE::calcConservedQuantity() {
149 +
150 + }
151 +
152   } //end namespace oopse

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