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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file SimInfo.cpp |
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* @author tlin |
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* @date 11/02/2004 |
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* @version 1.0 |
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*/ |
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|
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#include <algorithm> |
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|
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#include "brains/SimInfo.hpp" |
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#include "utils/MemoryUtils.hpp" |
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|
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namespace oopse { |
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|
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SimInfo::SimInfo() : nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
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nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), sman_(NULL){ |
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|
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} |
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|
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SimInfo::~SimInfo() { |
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MemoryUtils::deleteVectorOfPointer(molecules_); |
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delete sman_; |
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|
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} |
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|
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|
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bool SimInfo::addMolecule(Molecule* mol) { |
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std::vector<Molecule*>::iterator i; |
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i = std::find(molecules_.begin(), molecules_.end(), mol); |
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if (i != molecules_.end() ) { |
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molecules_.push_back(mol); |
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|
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nAtoms_ += mol->getNAtoms(); |
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nBonds_ += mol->getNBonds(); |
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nBends_ += mol->getNBends(); |
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nTorsions_ += mol->getNTorsions(); |
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nRigidBodies_ += mol->getNRigidBodies(); |
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nIntegrableObjects_ += mol->getNIntegrableObjects(); |
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nCutoffGroups_ += mol->getNCutoffGroups(); |
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nConstraints_ += mol->getNConstraints(); |
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|
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return true; |
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} else { |
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return false; |
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} |
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} |
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|
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bool SimInfo::removeMolecule(Molecule* mol) { |
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std::vector<Molecule*>::iterator i; |
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i = std::find(molecules_.begin(), molecules_.end(), mol); |
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|
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if (i != molecules_.end() ) { |
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molecules_.push_back(mol); |
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nAtoms_ -= mol->getNAtoms(); |
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nBonds_ -= mol->getNBonds(); |
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nBends_ -= mol->getNBends(); |
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nTorsions_ -= mol->getNTorsions(); |
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nRigidBodies_ -= mol->getNRigidBodies(); |
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nIntegrableObjects_ -= mol->getNIntegrableObjects(); |
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nCutoffGroups_ -= mol->getNCutoffGroups(); |
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nConstraints_ -= mol->getNConstraints(); |
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|
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return true; |
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} else { |
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return false; |
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} |
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|
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|
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} |
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|
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|
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Molecule* SimInfo::beginMolecule(std::vector<Molecule*>::iterator& i) { |
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i = molecules_.begin(); |
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return i == molecules_.end() ? NULL : *i; |
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} |
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|
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Molecule* SimInfo::nextMolecule(std::vector<Molecule*>::iterator& i) { |
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++i; |
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return i == molecules_.end() ? NULL : *i; |
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} |
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|
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|
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void SimInfo::calcNDF() { |
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int ndf_local; |
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std::vector<Molecule*>::iterator i; |
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std::vector<StuntDouble*>::iterator j; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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|
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ndf_local = 0; |
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|
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for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
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for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(j)) { |
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|
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ndf_local += 3; |
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|
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if (integrableObject->isDirectional()) { |
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if (integrableObject->isLinear()) { |
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ndf_local += 2; |
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} else { |
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ndf_local += 3; |
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} |
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} |
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|
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}//end for (integrableObject) |
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}// end for (mol) |
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|
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// n_constraints is local, so subtract them on each processor |
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ndf_local -= nConstraints_; |
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|
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#ifdef IS_MPI |
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MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
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#else |
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ndf_ = ndf_local; |
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#endif |
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|
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// nZconstraints is global, as are the 3 COM translations for the |
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// entire system: |
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ndf_ = ndf_ - 3 - nZconstraints; |
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|
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} |
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|
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void SimInfo::calcNDFRaw() { |
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int ndfRaw_local; |
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|
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std::vector<Molecule*>::iterator i; |
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std::vector<StuntDouble*>::iterator j; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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|
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// Raw degrees of freedom that we have to set |
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ndfRaw_local = 0; |
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|
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for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
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for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(j)) { |
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|
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ndfRaw_local += 3; |
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|
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if (integrableObject->isDirectional()) { |
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if (integrableObject->isLinear()) { |
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ndfRaw_local += 2; |
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} else { |
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ndfRaw_local += 3; |
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} |
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} |
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|
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} |
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} |
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|
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#ifdef IS_MPI |
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MPI_Allreduce(&ndfRaw_local,&ndfRaw_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
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#else |
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ndfRaw_ = ndfRaw_local; |
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#endif |
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} |
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|
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void SimInfo::calcNDFTrans() { |
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int ndfTrans_local; |
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|
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ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_; |
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|
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|
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#ifdef IS_MPI |
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MPI_Allreduce(&ndfTrans_local,&ndfTrans_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
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#else |
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ndfTrans_ = ndfTrans_local; |
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#endif |
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|
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ndfTrans_ = ndfTrans_ - 3 - nZconstraints; |
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|
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} |
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|
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|
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}//end namespace oopse |
