src/flucq/FluctuatingChargeForces.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef INTEGRATORS_FLUCTUATINGCHARGEFORCES_HPP
#define INTEGRATORS_FLUCTUATINGCHARGEFORCES_HPP

#include "brains/SimInfo.hpp"

using namespace std;
namespace OpenMD {

  struct FluctuatingChargeAtomData {
    bool hasMultipleMinima;
    RealType hardness;
    RealType electronegativity;
    int slaterN;
    RealType slaterZeta;
    RealType curvature;
    RealType coupling;
    vector<pair<int, RealType> > diabaticStates;
  };

  class FluctuatingChargeForces {
  public:
    FluctuatingChargeForces(SimInfo* info);
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;};
    void getSelfInteraction(int atid, RealType charge, RealType &potential, RealType &force);
    void addType(AtomType* atomType);

  protected:
    void initialize();
    SimInfo* info_;
    ForceField* forceField_;
    set<AtomType*> simTypes_;

    FluctuatingChargeAtomData data;

    set<int> FQtypes;     /**< The set of AtomType idents that are fluctuating types */
    vector<int> FQtids;   /**< The mapping from AtomType ident -> fluctuating ident */
    vector<FluctuatingChargeAtomData> FQMap; /**< data about fluctuating types */

    bool initialized_;
  };
}
#endif
Revision:	1970
Committed:	Wed Feb 26 19:45:34 2014 UTC (11 years, 5 months ago) by gezelter
File size:	3428 byte(s)
Log Message:	Adding a fluctuating charge forces block
#	User	Rev	Content
1	gezelter	1970	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Redistributions of source code must retain the above copyright
10			* notice, this list of conditions and the following disclaimer.
11			*
12			* 2. Redistributions in binary form must reproduce the above copyright
13			* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31			*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39			* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41			*/
42
43			#ifndef INTEGRATORS_FLUCTUATINGCHARGEFORCES_HPP
44			#define INTEGRATORS_FLUCTUATINGCHARGEFORCES_HPP
45
46			#include "brains/SimInfo.hpp"
47
48			using namespace std;
49			namespace OpenMD {
50
51			struct FluctuatingChargeAtomData {
52			bool hasMultipleMinima;
53			RealType hardness;
54			RealType electronegativity;
55			int slaterN;
56			RealType slaterZeta;
57			RealType curvature;
58			RealType coupling;
59			vector<pair<int, RealType> > diabaticStates;
60			};
61
62			class FluctuatingChargeForces {
63			public:
64			FluctuatingChargeForces(SimInfo* info);
65			void setForceField(ForceField *ff) {forceField_ = ff;};
66			void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;};
67			void getSelfInteraction(int atid, RealType charge, RealType &potential, RealType &force);
68			void addType(AtomType* atomType);
69
70			protected:
71			void initialize();
72			SimInfo* info_;
73			ForceField* forceField_;
74			set<AtomType*> simTypes_;
75
76			FluctuatingChargeAtomData data;
77
78			set<int> FQtypes; /*< The set of AtomType idents that are fluctuating types /
79			vector<int> FQtids; /*< The mapping from AtomType ident -> fluctuating ident /
80			vector<FluctuatingChargeAtomData> FQMap; /*< data about fluctuating types /
81
82			bool initialized_;
83			};
84			}
85			#endif