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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_LJ_HPP |
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#define NONBONDED_LJ_HPP |
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|
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#include "nonbonded/NonBondedInteraction.hpp" |
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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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|
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using namespace std; |
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namespace OpenMD { |
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|
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struct LJInteractionData { |
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RealType sigma; |
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RealType epsilon; |
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RealType sigmai; |
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bool explicitlySet; |
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}; |
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|
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class LJ : public VanDerWaalsInteraction { |
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|
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public: |
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LJ(); |
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void setForceField(ForceField *ff) {forceField_ = ff;}; |
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void addType(AtomType* atomType); |
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void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon); |
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RealType getSigma(AtomType* atomType); |
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RealType getEpsilon(AtomType* atomType); |
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virtual void calcForce(InteractionData idat); |
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virtual string getName() {return name_;} |
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virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2); |
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|
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private: |
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void initialize(); |
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LJParam getLJParam(AtomType* atomType); |
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RealType getSigma(AtomType* atomType1, AtomType* atomType2); |
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RealType getEpsilon(AtomType* atomType1, AtomType* atomType2); |
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|
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void getLJfunc(const RealType r, RealType &pot, RealType &deriv); |
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|
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bool initialized_; |
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|
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map<int, AtomType*> LJMap; |
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map<pair<AtomType*, AtomType*>, LJInteractionData> MixingMap; |
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bool shiftedPot_; |
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bool shiftedFrc_; |
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ForceField* forceField_; |
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string name_; |
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}; |
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} |
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|
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|
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#endif |
