--- branches/new_design/OOPSE-2.0/src/integrators/NVE.cpp 2004/11/10 22:50:03 1726 +++ branches/new_design/OOPSE-2.0/src/integrators/NVE.cpp 2004/11/18 23:26:27 1756 @@ -37,11 +37,11 @@ NVE::NVE(SimInfo* info) { //register the creator to IntegratorFactory REGISTER_CREATOR(IntegratorFactory, "NVE", NVE); -NVE::NVE(SimInfo* info) { +NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){ } -NVE::moveA(){ +void NVE::moveA(){ typename SimInfo::MoleculeIterator i; std::vector::iterator j; Molecule* mol; @@ -52,10 +52,8 @@ NVE::moveA(){ Vector3d Tb; Vector3d ji; double mass; - - // Raw degrees of freedom that we have to set - for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { + for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; integrableObject = mol->nextIntegrableObject(j)) { @@ -92,13 +90,13 @@ NVE::moveA(){ } - } //end for(mol = info->beginMolecule(i)) + } //end for(mol = info_->beginMolecule(i)) constraintAlgorithm->doConstrainA(); } -NVE::moveB(){ +void NVE::moveB(){ typename SimInfo::MoleculeIterator i; std::vector::iterator j; Molecule* mol; @@ -109,7 +107,7 @@ NVE::moveB(){ Vector3d ji; double mass; - for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { + for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; integrableObject = mol->nextIntegrableObject(j)) { @@ -139,11 +137,16 @@ NVE::moveB(){ } - } //end for(mol = info->beginMolecule(i)) + } //end for(mol = info_->beginMolecule(i)) constraintAlgorithm->doConstrainB(); } + +void NVE::calcConservedQuantity() { + +} + } //end namespace oopse