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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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|
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#ifndef NONBONDED_EAM_HPP |
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#define NONBONDED_EAM_HPP |
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|
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#include "types/AtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "math/Vector3.hpp" |
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#include "math/CubicSpline.hpp" |
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|
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namespace OpenMD { |
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|
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struct EAMAtomData { |
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CubicSpline rho; |
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CubicSpline F; |
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CubicSpline Z; |
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RealType rcut; |
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}; |
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|
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struct EAMInteractionData { |
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CubicSpline phi; |
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bool explicitlySet; |
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}; |
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|
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enum EAMMixingMethod{ |
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eamJohnson, |
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eamDaw, |
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eamUnknown |
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}; |
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|
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class EAM { |
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|
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public: |
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static EAM* 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 addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB); |
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|
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static void calcDensity(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, RealType rho_i_at_j, RealType rho_j_at_i); |
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|
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static void calcFunctional(AtomType* at1, const RealType rho, RealType frho, RealType* dfrhodrho); |
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|
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static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, Vector3d &f1, const RealType rho1, const RealType rho2, const RealType dfrho1, const RealType dfrho2, RealType fshift1, RealType fshift2); |
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|
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// Fortran support routines; |
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static void calc_eam_prepair_rho(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType* rho_i_at_j, RealType* rho_j_at_i); |
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static void calc_eam_preforce_Frho(int *atid1, RealType* rho, RealType* frho, RealType* dfrhodrho); |
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static void do_eam_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType *sw, RealType *vpair, RealType *pot, RealType *f1, RealType* rho1, RealType* rho2, RealType* dfrho1, RealType* dfrho2, RealType* fshift1, RealType* fshift2); |
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static void setCutoffEAM(RealType *thisRcut); |
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|
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private: |
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virtual ~EAM() { } |
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// singleton pattern, prevent reconstruction |
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EAM() { } |
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EAM(EAM const &) {}; |
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EAM& operator=(EAM const&) {}; |
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static EAM* _instance; |
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|
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EAMParam getEAMParam(AtomType* atomType); |
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CubicSpline* getZ(AtomType* atomType); |
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CubicSpline* getRho(AtomType* atomType); |
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CubicSpline* getF(AtomType* atomType); |
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CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2); |
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|
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static bool initialized_; |
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static std::map<int, AtomType*> EAMlist; |
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static std::map<AtomType*, EAMAtomData> EAMMap; |
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static std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap; |
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static ForceField* forceField_; |
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static RealType eamRcut_; |
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static EAMMixingMethod mixMeth_; |
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|
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}; |
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} |
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|
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|
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#endif |
