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gezelter |
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/* |
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* Copyright (c) 2009 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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#ifndef NONBONDED_GB_HPP |
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#define NONBONDED_GB_HPP |
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#include "types/DirectionalAtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "math/SquareMatrix3.hpp" |
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using namespace std; |
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namespace OpenMD { |
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struct GBInteractionData { |
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RealType sigma0; |
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RealType eps0; |
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RealType dw; |
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RealType x2; |
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RealType xa2; |
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RealType xai2; |
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RealType xp2; |
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RealType xpap2; |
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RealType xpapi2; |
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}; |
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class GB { |
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public: |
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static GB* Instance(); |
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static void setForceField(ForceField *ff) {forceField_ = ff;}; |
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static void initialize(); |
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static void addType(AtomType* atomType); |
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static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, const RealType vdwMult, RealType &vpair, RealType &pot, const RotMat3x3d A1, const RotMat3x3d A2, Vector3d &f1, Vector3d &t1, Vector3d &t2); |
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// Fortran support routines; |
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static RealType getGayBerneCut(int atid); |
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static void do_gb_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType *sw, RealType *vdwMult, RealType *vpair, RealType *pot, RealType *A1, RealType *A2, RealType *f1, RealType *t1, RealType *t2); |
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private: |
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virtual ~GB() { } |
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// singleton pattern, prevent reconstruction |
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GB() { } |
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GB(GB const &) {}; |
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GB& operator=(GB const&) {}; |
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static GB* _instance; |
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static GayBerneParam getGayBerneParam(AtomType* atomType); |
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static RealType getD(AtomType* atomType); |
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static RealType getL(AtomType* atomType); |
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static RealType getEps(AtomType* atomType); |
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static RealType getEpsRatio(AtomType* atomType); |
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static RealType getDw(AtomType* atomType); |
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static bool initialized_; |
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static map<int, AtomType*> GBMap; |
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static map<pair<AtomType*, AtomType*>, GBInteractionData> MixingMap; |
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static ForceField* forceField_; |
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static RealType mu_; |
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static RealType nu_; |
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}; |
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} |
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#endif |
