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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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/** |
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* @file DirectionalAtom.hpp |
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* @author tlin |
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* @date 10/23/2004 |
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* @version 1.0 |
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*/ |
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|
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#ifndef PRIMITIVES_DIRECTIONALATOM_HPP |
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#define PRIMITIVES_DIRECTIONALATOM_HPP |
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|
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#include "primitives/Atom.hpp" |
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#include "types/DirectionalAtomType.hpp" |
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namespace OpenMD{ |
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class DirectionalAtom : public Atom { |
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public: |
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DirectionalAtom(DirectionalAtomType* dAtomType); |
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/** |
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* Returns the inertia tensor of this stuntdouble |
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* @return the inertia tensor of this stuntdouble |
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*/ |
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virtual Mat3x3d getI(); |
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|
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|
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/** |
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* Sets the previous rotation matrix of this stuntdouble |
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* @param a new rotation matrix |
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*/ |
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virtual void setPrevA(const RotMat3x3d& a); |
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|
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/** |
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* Sets the current rotation matrix of this stuntdouble |
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* @param a new rotation matrix |
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*/ |
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virtual void setA(const RotMat3x3d& a); |
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|
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/** |
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* Sets the rotation matrix of this stuntdouble in specified snapshot |
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* @param a rotation matrix to be set |
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* @param snapshotNo |
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* @see #getA |
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*/ |
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virtual void setA(const RotMat3x3d& a, int snapshotNo); |
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|
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/** |
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* Left multiple rotation matrix by another rotation matrix |
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* @param m a rotation matrix |
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*/ |
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void rotateBy(const RotMat3x3d& m); |
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|
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/** Sets the internal unit frame of this stuntdouble by three euler angles */ |
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void setUnitFrameFromEuler(double phi, double theta, double psi); |
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|
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/** |
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* Returns the gradient of this stuntdouble |
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* @return the gradient of this stuntdouble |
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*/ |
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virtual std::vector<double> getGrad(); |
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|
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virtual void accept(BaseVisitor* v); |
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|
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protected: |
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Mat3x3d inertiaTensor_; /**< inertial tensor */ |
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RotMat3x3d sU_; /**< body fixed standard unit vector */ |
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}; |
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|
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}//namespace OpenMD |
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|
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#endif //PRIMITIVES_DIRECTIONALATOM_HPP |
