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/* |
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* Copyright (c) 2005 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, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#ifndef NONBONDED_INTERACTIONMANAGER_HPP |
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#define NONBONDED_INTERACTIONMANAGER_HPP |
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|
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#include "brains/SimInfo.hpp" |
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#include "types/AtomType.hpp" |
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#include "nonbonded/LJ.hpp" |
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#include "nonbonded/GB.hpp" |
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#include "nonbonded/Sticky.hpp" |
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#include "nonbonded/EAM.hpp" |
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#include "nonbonded/SC.hpp" |
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#include "nonbonded/Morse.hpp" |
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#include "nonbonded/Electrostatic.hpp" |
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#include "nonbonded/MAW.hpp" |
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#include "nonbonded/RepulsivePower.hpp" |
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#include "nonbonded/SwitchingFunction.hpp" |
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|
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using namespace std; |
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|
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namespace OpenMD { |
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|
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const static int ELECTROSTATIC_PAIR = (1 << 0); |
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const static int LJ_PAIR = (1 << 1); |
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const static int EAM_PAIR = (1 << 2); |
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const static int SC_PAIR = (1 << 3); |
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const static int STICKY_PAIR = (1 << 4); |
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const static int GB_PAIR = (1 << 5); |
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const static int MORSE_PAIR = (1 << 6); |
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const static int REPULSIVEPOWER_PAIR = (1 << 7); |
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const static int MAW_PAIR = (1 << 8); |
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|
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/** |
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* @class InteractionManager |
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* InteractionManager is responsible for |
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* keeping track of the non-bonded interactions (C++) |
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*/ |
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class InteractionManager { |
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|
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public: |
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InteractionManager(); |
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virtual ~InteractionManager(); |
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void setSimInfo(SimInfo* info) {info_ = info;} |
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void initialize(); |
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|
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// Fortran support routines |
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|
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void doPrePair(InteractionData idat); |
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void doPreForce(SelfData sdat); |
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void doPair(InteractionData idat); |
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void doSkipCorrection(InteractionData idat); |
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void doSelfCorrection(SelfData sdat); |
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void setCutoffRadius(RealType rCut); |
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RealType getSuggestedCutoffRadius(int *atid1); |
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RealType getSuggestedCutoffRadius(AtomType *atype); |
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|
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private: |
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bool initialized_; |
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|
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void setupElectrostatics(); |
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|
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SimInfo* info_; |
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LJ* lj_; |
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GB* gb_; |
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Sticky* sticky_; |
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EAM* eam_; |
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SC* sc_; |
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Morse* morse_; |
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Electrostatic* electrostatic_; |
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RepulsivePower* repulsivePower_; |
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MAW* maw_; |
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|
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map<int, AtomType*> typeMap_; |
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/** |
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* Each pair of atom types can have multiple interactions, so the |
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* natural data structures are a map between the pair, and a set |
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* of non-bonded interactions. |
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*/ |
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map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
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map<pair<AtomType*, AtomType*>, int> iHash_; |
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|
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}; |
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} |
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#endif |
