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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 MoleculeCreator.cpp |
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* @author tlin |
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* @date 11/04/2004 |
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* @time 13:44am |
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* @version 1.0 |
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*/ |
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|
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#include "brains/MoleculeCreator.hpp" |
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#include <cassert> |
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|
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namespace oopse { |
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|
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Molecule* MoleculeCreator::createMolecule(ForceField* ff, MoleculeStamp *molStamp, int stampId, int globalIndex) { |
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Molecule* mol = new Molecule(stampId, globalIndex, molStamp->getID()); |
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|
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//create atoms |
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Atom* atom; |
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AtomStamp* currentAtomStamp; |
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int nAtom = molStamp->getNAtoms(); |
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for (int i = 0; i < nAtom; ++i) { |
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currentAtomStamp = molStamp->getAtom(i); |
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atom = createAtom(ff, currentAtomStamp); |
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mol->addAtom(atom); |
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} |
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|
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//create rigidbodies |
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RigidBody* rb; |
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RigidBodyStamp * currentRigidBodyStamp; |
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int nRigidbodies = molStamp->getNRigidBodies(); |
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|
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for (int i = 0; i < nRigidbodies; ++i) { |
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currentRigidBodyStamp = molStamp->getRigidBody(i); |
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rb = createRigidBody(ff, mol, currentRigidBodyStamp); |
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mol->addRigidBody(rb); |
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} |
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|
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//create bonds |
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Bond* bond; |
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BondStamp* currentBondStamp; |
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int nBonds = molStamp->getNBends(); |
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|
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for (int i = 0; i < nBonds; ++i) { |
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currentBondStamp = molStamp->getBend(i); |
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bond = createBond(ff, mol, currentBondStamp); |
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mol->addBond(bond); |
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} |
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|
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//create bends |
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Bend* bend; |
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BendStamp* currentBendStamp; |
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int nBends = molStamp->getNBends(); |
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for (int i = 0; i < nBends; ++i) { |
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currentBendStamp = molStamp->getBend(i); |
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bend = createBend(ff, mol, currentBendStamp); |
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mol->addBend(bend); |
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} |
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|
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//create torsions |
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Torsion* torsion; |
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TorsionStamp* currentTorsionStamp; |
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int nTorsions = molStamp->getNTorsions(); |
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for (int i = 0; i < nTorsions; ++i) { |
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currentTorsionStamp = molStamp->getTorsion(i); |
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torsion = createTorsion(ff, mol, currentTorsionStamp); |
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mol->addTorsion(torsion); |
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} |
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|
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//create cutoffGroups |
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CutoffGroup* cutoffGroup; |
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CutoffGroupStamp* currentCutoffGroupStamp; |
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int nCutoffGroups = molStamp->getNCutoffGroups(); |
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for (int i = 0; i < nCutoffGroups; ++i) { |
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currentCutoffGroupStamp = molStamp->getCutoffGroup(i); |
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cutoffGroup = createCutoffGroup(ff, mol, currentCutoffGroupStamp); |
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mol->addCutoffGroup(cutoffGroup); |
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} |
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|
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//every free atom is a cutoff group |
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std::set<Atom*> allAtoms; |
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typename Molecule::AtomIterator ai; |
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|
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//add all atoms into allAtoms set |
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for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
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allAtoms.insert(atom); |
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} |
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|
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typename Molecule::CutoffGroupIterator ci; |
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CutoffGroup* cg; |
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std::set<Atom*> cutoffAtoms; |
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|
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//add all of the atoms belong to cutoff groups into cutoffAtoms set |
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for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
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|
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for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) { |
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cutoffAtoms.insert(atom); |
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} |
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|
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} |
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|
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//find all free atoms (which do not belong to cutoff groups) |
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//performs the "difference" operation from set theory, the output range contains a copy of every |
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//element that is contained in [allAtoms.begin(), allAtoms.end()) and not contained in |
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//[cutoffAtoms.begin(), cutoffAtoms.end()). |
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std::vector<Atom*> freeAtoms; |
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std::set_difference(allAtoms.begin(), allAtoms.end(), cutoffAtoms.begin(), cutoffAtoms.end(), |
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std::back_inserter(freeAtoms.end())); |
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|
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if (freeAtoms.size() != allAtoms.size() - cutoffAtoms.size()) { |
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//Some atoms in rigidAtoms are not in allAtoms, something must be wrong |
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sprintf(painCave.errMsg, "Atoms in cutoff groups are not in the atom list of the same molecule"); |
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|
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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//loop over the free atoms and then create one cutoff group for every single free atom |
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std::vector<Atom*>::iterator fai; |
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|
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for (fai = freeAtoms.begin(); fai != freeAtoms.end(); ++fai) { |
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createCutoffGroup(mol, *fai); |
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mol->addCutoffGroup(cutoffGroup); |
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} |
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//create constraints |
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|
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//the construction of this molecule is finished |
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mol->complete(); |
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|
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return mol; |
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} |
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|
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|
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Atom* MoleculeCreator::createAtom(ForceField* ff, Molecule* mol, AtomStamp* stamp, |
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LocalIndexManager* localIndexMan) { |
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AtomType * atomType; |
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Atom* atom; |
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|
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atomType = ff->getAtomType(stamp->getType()); |
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|
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if (bondType == NULL) { |
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sprintf(painCave.errMsg, "Can not find Matching Atom Type for[%s]", |
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stamp->getType()); |
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|
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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//below code still have some kind of hard-coding smell |
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if (stamp->haveOrientation()){ |
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DirectionalAtom* dAtom; |
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double phi; |
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double theta; |
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double psi; |
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|
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dAtom = new DirectionalAtom(atomType); |
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|
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// Directional Atoms have standard unit vectors which are oriented |
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// in space using the three Euler angles. We assume the standard |
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// unit vector was originally along the z axis below. |
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|
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phi = stamp->getEulerPhi() * M_PI / 180.0; |
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theta = stamp->getEulerTheta() * M_PI / 180.0; |
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psi = stamp->getEulerPsi()* M_PI / 180.0; |
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|
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dAtom->setUnitFrameFromEuler(phi, theta, psi); |
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atom = dAtom; |
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} |
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else{ |
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atom = new Atom(atomType); |
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} |
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|
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atom->setLocalIndex(localIndexMan->getNextAtomIndex()); |
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} |
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|
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RigidBody* MoleculeCreator::createRigidBody(MoleculeStamp *molStamp, Molecule* mol, |
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RigidBodyStamp* rbStamp, |
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LocalIndexManager* localIndexMan) { |
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Atom* atom; |
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int nAtoms; |
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Vector3d refCoor; |
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AtomStamp* atomStamp; |
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|
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nAtoms = molStamp->getNMembers(); |
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|
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RigidBody* rb = new RigidBody(); |
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|
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for (int i = 0; i < nAtoms; ++i) { |
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//rbStamp->getMember(i) return the local index of current atom inside the molecule. |
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//It is not the same as local index of atom which is the index of atom at DataStorage class |
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atom = mol->getAtomAt(rbStamp->getMember(i)); |
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atomStamp= molStamp->molStamp->getAtom(rbStamp->getMember(i)); |
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rb->addAtom(atom, atomStamp); |
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} |
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|
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//after all of the atoms are added, we need to calculate the reference coordinates |
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rb->calcRefCoords(); |
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|
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//set the local index of this rigid body, global index will be set later |
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rb->setLocalIndex(localIndexMan->getNextRigidBodyIndex()); |
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|
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//the rule for naming rigidbody MoleculeName_RB_Integer |
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//The first part is the name of the molecule |
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//The second part is alway fixed as "RB" |
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//The third part is the index of the rigidbody defined in meta-data file |
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//For example, Butane_RB_0 is a valid rigid body name of butane molecule |
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rb->setType(mol->getType() + "_RB_" + itoa(mol.getNRigidBodies())); |
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|
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return rb; |
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} |
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|
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Bond* MoleculeCreator::createBond(ForceField* ff, Molecule* mol, BondStamp* stamp) { |
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BondType* bondType; |
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Atom* atomA; |
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Atom* atomB; |
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|
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atomA = mol->getAtomAt(stamp->getA()); |
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atomB = mol->getAtomAt(stamp->getB()); |
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|
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assert( atomA && atomB); |
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|
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bondType = ff->getBondType(atomA, atomB); |
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|
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if (bondType == NULL) { |
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sprintf(painCave.errMsg, "Can not find Matching Bond Type for[%s, %s]", |
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atomA->getType().c_str(), |
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atomB->getType().c_str()); |
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|
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painCave.isFatal = 1; |
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simError(); |
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} |
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return new Bond(atomA, atomB, bondType); |
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} |
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|
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Bend* MoleculeCreator::createBend(ForceField* ff, Molecule* mol, BendStamp* stamp) { |
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bool isGhostBend = false; |
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int ghostIndex; |
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|
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|
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// |
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if (stamp->haveExtras()){ |
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LinkedAssign* extras = currentBend->getExtras(); |
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LinkedAssign* currentExtra = extras; |
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|
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while (currentExtra != NULL){ |
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if (!strcmp(currentExtra->getlhs(), "ghostVectorSource")){ |
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switch (currentExtra->getType()){ |
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case 0: |
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ghostIndex = currentExtra->getInt(); |
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isGhostBend = true; |
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break; |
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|
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default: |
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sprintf(painCave.errMsg, |
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"SimSetup Error: ghostVectorSource must be an int.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} else{ |
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sprintf(painCave.errMsg, |
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"SimSetup Error: unhandled bend assignment:\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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currentExtra = currentExtra->getNext(); |
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} |
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|
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} |
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|
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if (isGhostBend) { |
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|
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int indexA = stamp->getA(); |
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int indexB= stamp->getB(); |
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|
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assert(indexA != indexB); |
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|
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int normalIndex; |
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if (indexA == ghostIndex) { |
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normalIndex = indexB; |
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} else if (indexB == ghostIndex) { |
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normalIndex = indexA; |
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} |
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|
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Atom* normalAtom = mol->getAtomAt(normalIndex) ; |
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Atom* ghostAtom = mol->getAtomAt(ghostIndex); |
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|
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BendType* bendType = ff->getBendType(normalAtom->getType(), ghostAtom->getType(), "GHOST"); |
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|
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if (bendType == NULL) { |
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sprintf(painCave.errMsg, "Can not find Matching Bend Type for[%s, %s, %s]", |
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normalAtom->getType().c_str(), |
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ghostAtom->getType().c_str(), |
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"GHOST"); |
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|
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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return new GhostBend(normalAtom, ghostAtom, bendType); |
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|
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} else { |
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|
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Atom* atomA = mol->getAtomAt(stamp->getA()); |
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Atom* atomB = mol->getAtomAt(stamp->getB()); |
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Atom* atomC = mol->getAtomAt(stamp->getC()); |
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|
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assert( atomA && atomB && atomC); |
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|
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BendType* bendType = ff->getBendType(atomA->getType(), atomB->getType(), atomC->getType()); |
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|
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if (bendType == NULL) { |
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sprintf(painCave.errMsg, "Can not find Matching Bend Type for[%s, %s, %s]", |
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atomA->getType().c_str(), |
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atomB->getType().c_str(), |
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atomC->getType().c_str()); |
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|
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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return new Bend(atomA, atomB, atomC, bendType); |
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} |
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} |
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|
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Torsion* MoleculeCreator::createTorsion(ForceField* ff, Molecule* mol, TorsionStamp* stamp) { |
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TorsionType* torsionType; |
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Atom* atomA; |
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Atom* atomB; |
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Atom* atomC; |
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Atom* atomD; |
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|
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atomA = mol->getAtomAt(stamp->getA()); |
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atomB = mol->getAtomAt(stamp->getB()); |
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atomC = mol->getAtomAt(stamp->getC()); |
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atomD = mol->getAtomAt(stamp->getD()); |
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|
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assert(atomA && atomB && atomC && atomD); |
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|
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torsionType = ff->getTosionType(atomA->getType(), atomB->getType(), |
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atomC->getType(), atomD->getType()); |
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|
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if (torsionType == NULL) { |
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sprintf(painCave.errMsg, "Can not find Matching Torsion Type for[%s, %s, %s, %s]", |
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atomA->getType().c_str(), |
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atomB->getType().c_str(), |
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atomC->getType().c_str(), |
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atomD->getType().c_str()); |
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|
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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return new Torsion(atomA, atomB, torsionType); |
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} |
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|
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CutoffGroup* MoleculeCreator::createCutoffGroup(Molecule* mol, CutoffGroupStamp* stamp) { |
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int nAtoms; |
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CutoffGroup* cg; |
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Atom* atom; |
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cg = new CutoffGroup(); |
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|
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nAtoms = stamp->getNMembers(); |
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for (int i =0; i < nAtoms; ++i) { |
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atom = mol->getAtomAt(stamp->getMember(i)); |
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assert(atom); |
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cg->addAtom(atom); |
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} |
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|
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return cg; |
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} |
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|
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CutoffGroup* MoleculeCreator::createCutoffGroup(Molecule * mol, Atom* atom) { |
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CutoffGroup* cg; |
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cg = new CutoffGroup(); |
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cg->addAtom(); |
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return cg; |
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} |
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//Constraint* MoleculeCreator::createConstraint() { |
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|
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//} |
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|
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} |