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/* |
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* Copyright (C) 2000-2009 The Open Molecular Dynamics Engine (OpenMD) project |
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* |
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* Contact: gezelter@openscience.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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#include "primitives/Atom.hpp" |
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namespace OpenMD { |
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|
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Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData) ,atomType_(at) { |
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|
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} |
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|
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Mat3x3d Atom::getI() { |
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return Mat3x3d::identity(); |
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} |
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|
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std::vector<double> Atom::getGrad() { |
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vector<double> grad(3); |
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Vector3d force= getFrc(); |
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|
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grad[0] = -force[0]; |
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grad[1] = -force[1]; |
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grad[2] = -force[2]; |
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|
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return grad; |
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} |
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|
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void Atom::accept(BaseVisitor* v) { |
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v->visit(this); |
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} |
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|
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} |
