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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, 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_ELECTROSTATIC_HPP |
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#define NONBONDED_ELECTROSTATIC_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 "brains/ForceField.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "math/CubicSpline.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "flucq/FluctuatingChargeForces.hpp" |
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|
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namespace OpenMD { |
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|
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struct ElectrostaticAtomData { |
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bool is_Charge; |
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bool is_Dipole; |
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bool is_Quadrupole; |
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bool is_Fluctuating; |
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bool has_MultipleMinima; |
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RealType fixedCharge; |
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RealType hardness; |
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RealType electronegativity; |
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int slaterN; |
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RealType slaterZeta; |
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RealType curvature; |
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RealType coupling; |
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vector<pair<int, RealType> > diabats; |
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Vector3d dipole; |
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Mat3x3d quadrupole; |
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}; |
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|
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enum ElectrostaticSummationMethod{ |
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esm_HARD, |
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esm_SWITCHING_FUNCTION, |
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esm_SHIFTED_POTENTIAL, |
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esm_SHIFTED_FORCE, |
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esm_TAYLOR_SHIFTED, |
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esm_REACTION_FIELD, |
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esm_EWALD_FULL, |
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esm_EWALD_PME, /**< PME Ewald methods aren't supported yet */ |
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esm_EWALD_SPME /**< SPME Ewald methods aren't supported yet */ |
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}; |
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|
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enum ElectrostaticScreeningMethod{ |
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UNDAMPED, |
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DAMPED |
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}; |
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|
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class Electrostatic : public ElectrostaticInteraction { |
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|
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public: |
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Electrostatic(); |
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void setForceField(ForceField *ff); |
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void setSimulatedAtomTypes(set<AtomType*> &simtypes); |
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void setSimInfo(SimInfo* info) {info_ = info;}; |
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void addType(AtomType* atomType); |
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virtual void calcForce(InteractionData &idat); |
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virtual void calcSelfCorrection(SelfData &sdat); |
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virtual string getName() {return name_;} |
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virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes); |
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void setCutoffRadius( RealType rCut ); |
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void setElectrostaticSummationMethod( ElectrostaticSummationMethod esm ); |
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void setElectrostaticScreeningMethod( ElectrostaticScreeningMethod sm ); |
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void setDampingAlpha( RealType alpha ); |
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void setReactionFieldDielectric( RealType dielectric ); |
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void ReciprocalSpaceSum(RealType &pot); |
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|
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private: |
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void initialize(); |
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string name_; |
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bool initialized_; |
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bool haveCutoffRadius_; |
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bool haveDampingAlpha_; |
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bool haveDielectric_; |
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bool haveElectroSplines_; |
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|
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int nElectro_; |
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int nFlucq_; |
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|
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set<int> Etypes; /**< The set of AtomType idents that are Electrostatic types */ |
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vector<int> Etids; /**< The mapping from AtomType ident -> Electrostatic ident */ |
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set<int> FQtypes; /**< The set of AtomType idents that are fluctuating types */ |
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vector<int> FQtids; /**< The mapping from AtomType ident -> fluctuating ident */ |
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vector<ElectrostaticAtomData> ElectrostaticMap; /**< data about Electrostatic types */ |
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vector<vector<CubicSpline*> > Jij; /**< Coulomb integral for two fq types */ |
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|
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|
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SimInfo* info_; |
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ForceField* forceField_; |
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FluctuatingChargeForces* flucQ_; |
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set<AtomType*> simTypes_; |
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RealType cutoffRadius_; |
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RealType pre11_; |
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RealType pre12_; |
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RealType pre22_; |
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RealType pre14_; |
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RealType pre24_; |
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RealType pre44_; |
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RealType v01, v11, v21, v22, v31, v32, v41, v42, v43; |
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RealType dv01, dv11, dv21, dv22, dv31, dv32, dv41, dv42, dv43; |
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RealType v01or, v11or, v21or, v22or, v31or, v32or, v41or, v42or, v43or; |
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RealType chargeToC_; |
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RealType angstromToM_; |
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RealType debyeToCm_; |
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int np_; |
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ElectrostaticSummationMethod summationMethod_; |
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ElectrostaticScreeningMethod screeningMethod_; |
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map<string, ElectrostaticSummationMethod> summationMap_; |
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map<string, ElectrostaticScreeningMethod> screeningMap_; |
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RealType dampingAlpha_; |
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RealType dielectric_; |
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RealType preRF_; |
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RealType selfMult1_; |
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RealType selfMult2_; |
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RealType selfMult4_; |
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|
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CubicSpline* v01s; |
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CubicSpline* v11s; |
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CubicSpline* v21s; |
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CubicSpline* v22s; |
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CubicSpline* v31s; |
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CubicSpline* v32s; |
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CubicSpline* v41s; |
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CubicSpline* v42s; |
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CubicSpline* v43s; |
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|
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ElectrostaticAtomData data1; |
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ElectrostaticAtomData data2; |
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RealType C_a, C_b; // Charges |
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Vector3d D_a, D_b; // Dipoles (space-fixed) |
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Mat3x3d Q_a, Q_b; // Quadrupoles (space-fixed) |
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|
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RealType ri; // Distance utility scalar |
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RealType rdDa, rdDb; // Dipole utility scalars |
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Vector3d rxDa, rxDb; // Dipole utility vectors |
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RealType rdQar, rdQbr, trQa, trQb; // Quadrupole utility scalars |
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Vector3d Qar, Qbr, rQa, rQb, rxQar, rxQbr; // Quadrupole utility vectors |
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RealType pref; |
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|
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RealType DadDb, trQaQb, DadQbr, DbdQar; // Cross-interaction scalars |
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RealType rQaQbr; |
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Vector3d DaxDb, DadQb, DbdQa, DaxQbr, DbxQar; // Cross-interaction vectors |
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Vector3d rQaQb, QaQbr, QaxQb, rQaxQbr; |
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Mat3x3d QaQb; // Cross-interaction matrices |
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|
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RealType U; // Potential |
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Vector3d F; // Force |
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Vector3d Ta; // Torque on site a |
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Vector3d Tb; // Torque on site b |
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Vector3d Ea; // Electric field at site a |
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Vector3d Eb; // Electric field at site b |
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RealType Pa; // Site potential at site a |
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RealType Pb; // Site potential at site b |
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RealType dUdCa; // fluctuating charge force at site a |
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RealType dUdCb; // fluctuating charge force at site a |
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|
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// Indirect interactions mediated by the reaction field. |
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RealType indirect_Pot; // Potential |
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Vector3d indirect_F; // Force |
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Vector3d indirect_Ta; // Torque on site a |
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Vector3d indirect_Tb; // Torque on site b |
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|
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// Excluded potential that is still computed for fluctuating charges |
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RealType excluded_Pot; |
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|
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RealType rfContrib, coulInt, dJdr; |
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|
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// spline for coulomb integral |
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CubicSpline* J; |
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Vector3d rhat; |
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|
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// logicals |
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|
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bool a_is_Charge; |
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bool a_is_Dipole; |
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bool a_is_Quadrupole; |
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bool a_is_Fluctuating; |
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|
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bool b_is_Charge; |
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bool b_is_Dipole; |
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bool b_is_Quadrupole; |
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bool b_is_Fluctuating; |
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|
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|
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/* |
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CubicSpline* dv01s; |
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CubicSpline* dv11s; |
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CubicSpline* dv21s; |
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CubicSpline* dv22s; |
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CubicSpline* dv31s; |
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CubicSpline* dv32s; |
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CubicSpline* dv41s; |
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CubicSpline* dv42s; |
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CubicSpline* dv43s; |
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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 |
