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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 SimModel.hpp |
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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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#ifndef BRAINS_SIMMODEL_HPP |
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#define BRAINS_SIMMODEL_HPP |
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#include <vector> |
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#include <iostream> |
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|
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#include "primitives/Molecule.hpp" |
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#include "utils/PropertyMap.hpp" |
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|
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namespace oopse{ |
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|
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/** |
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* @class SimModel SimModel.hpp "brains/SimModel.hpp" |
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* @brief |
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*/ |
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class SimModel { |
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public: |
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SimModel(); |
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virtual ~SimModel(); |
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|
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/** |
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* Adds a molecule |
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* @return return true if adding successfully, return false if the molecule is already in SimModel |
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* @param mol molecule to be added |
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*/ |
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bool addMolecule(Molecule* mol); |
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|
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/** |
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* Removes a molecule from SimModel |
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* @return true if removing successfully, return false if molecule is not in this SimModel |
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*/ |
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bool removeMolecule(Molecule* mol); |
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|
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/** |
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* Returns the number of molecules. |
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* @return the number of molecules in this SimModel |
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*/ |
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int getNMolecules() { |
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return molecules_.size(); |
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} |
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|
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/** Returns the total number of atoms in this SimModel */ |
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unsigned int getNAtoms() { |
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return nAtoms_; |
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} |
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|
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/** Returns the total number of bonds in this SimModel */ |
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unsigned int getNBonds(){ |
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return nBonds_; |
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} |
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|
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/** Returns the total number of bends in this SimModel */ |
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unsigned int getNBends() { |
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return nBends_; |
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} |
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|
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/** Returns the total number of torsions in this SimModel */ |
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unsigned int getNTorsions() { |
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return nTorsions_; |
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} |
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|
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/** Returns the total number of rigid bodies in this SimModel */ |
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unsigned int getNRigidBodies() { |
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return nRigidBodies_; |
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} |
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|
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/** Returns the total number of integrable objects in this SimModel */ |
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unsigned int getNIntegrableObjects() { |
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return nIntegrableObjects_; |
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} |
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|
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/** Returns the total number of cutoff groups in this SimModel */ |
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unsigned int getNCutoffGroups() { |
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return nCutoffGroups_; |
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} |
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|
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/** Returns the total number of constraints in this SimModel */ |
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unsigned int getNConstraints() { |
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return nConstraints_; |
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} |
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|
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/** |
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* Returns the first molecule in this SimModel and intialize the iterator. |
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* @return the first molecule, return NULL if there is not molecule in this SimModel |
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* @param i the iterator of molecule array (user shouldn't change it) |
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*/ |
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Molecule* beginMolecule(std::vector<Molecule*>::iterator& i); |
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|
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/** |
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* Returns the next avaliable Molecule based on the iterator. |
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* @return the next avaliable molecule, return NULL if reaching the end of the array |
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* @param i the iterator of molecule array |
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*/ |
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Molecule* nextMolecule(std::vector<Molecule*>::iterator& i); |
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|
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/** Returns the number of degrees of freedom */ |
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int getNDF() { |
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return ndf_; |
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} |
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|
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/** Returns the number of raw degrees of freedom */ |
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int getNDFRaw() { |
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return ndfRaw_; |
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} |
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|
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/** Returns the number of translational degrees of freedom */ |
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int getNDFTrans() { |
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return ndfTrans_; |
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} |
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|
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/** Returns the snapshot manager. */ |
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SnapshotManager* getSnapshotManager() { |
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return sman_; |
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} |
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|
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/** Sets the snapshot manager. */ |
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void setSnapshotManager(SnapshotManager* sman) { |
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sman_ = sman; |
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} |
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|
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private: |
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|
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void calcNDF(); |
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void calcNDFRaw(); |
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void calcNDFTrans(); |
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|
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int ndf_; |
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int ndfRaw_; |
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int ndfTrans_; |
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|
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int nAtoms_; |
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int nBonds_; |
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int nBends_; |
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int nTorsions_; |
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int nRigidBodies_; |
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int nIntegrableObjects_; |
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int nCutoffGroups_; |
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int nConstraints_; |
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|
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std::vector<Molecule*> molecules_; /**< Molecule array */ |
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PropertyMap properties_; /** Generic Property */ |
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SnapshotManager* sman_; /** SnapshotManager */ |
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|
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}; |
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|
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} //namespace oopse |
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#endif //BRAINS_SIMMODEL_HPP |
