src/brains/ForceManager.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).
 */
 
/**
 * @file ForceManager.hpp
 * @author tlin
 * @date 11/09/2004
 * @version 1.0
 */

#ifndef BRAINS_FORCEMANAGER_HPP
#define BRAINS_FORCEMANAGER_HPP

#include "brains/SimInfo.hpp"
#include "primitives/Molecule.hpp"
#include "nonbonded/Cutoffs.hpp"
#include "nonbonded/SwitchingFunction.hpp"
#include "nonbonded/InteractionManager.hpp"
#include "perturbations/Perturbation.hpp"
#include "parallel/ForceDecomposition.hpp"
#include "brains/Thermo.hpp"

#define PREPAIR_LOOP 0
#define PAIR_LOOP 1

using namespace std;
namespace OpenMD {
  /**
   * @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
   * ForceManager is responsible for calculating both the short range
   * (bonded) interactions and long range (non-bonded) interactions.
   *
   * @note the reason we delay some of the setup is that
   * initialization must wait until after the force field has been
   * parsed so that the atom types are known.
   */
  class ForceManager {

  public:
    ForceManager(SimInfo * info);                          
    virtual ~ForceManager();
    virtual void calcForces();
    void initialize();

  protected: 
    bool initialized_; 
    bool doParticlePot_;
    bool doElectricField_;
    bool doSitePotential_;
    bool doHeatFlux_;
    bool doLongRangeCorrections_;
    bool usePeriodicBoundaryConditions_;

    virtual void setupCutoffs();
    virtual void preCalculation();        
    virtual void shortRangeInteractions();
    virtual void longRangeInteractions();
    virtual void postCalculation();

    SimInfo* info_;        
    ForceField* forceField_;
    InteractionManager* interactionMan_;
    ForceDecomposition* fDecomp_;
    SwitchingFunction* switcher_;
    Thermo* thermo;

    SwitchingFunctionType sft_;/**< Type of switching function in use */
    RealType rCut_;            /**< cutoff radius for non-bonded interactions */
    RealType rSwitch_;         /**< inner radius of switching function */
    CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
    CutoffPolicy cutoffPolicy_;/**< Cutoff Policy for non-bonded interactions */

    set<AtomType*> atomTypes_;
    vector<pair<AtomType*, AtomType*> > interactions_;
    map<Bend*, BendDataSet> bendDataSets;
    map<Torsion*, TorsionDataSet> torsionDataSets;
    map<Inversion*, InversionDataSet> inversionDataSets;
    vector<pair<int, int> > neighborList_;

    vector<RealType> vdwScale_;
    vector<RealType> electrostaticScale_;

    Mat3x3d stressTensor;

    vector<Perturbation*> perturbations_;
  };
} 
#endif //BRAINS_FORCEMANAGER_HPP
Revision:	1993
Committed:	Tue Apr 29 17:32:31 2014 UTC (11 years ago) by gezelter
File size:	4753 byte(s)
Log Message:	Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
#	Content
1	/*
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	/**
44	* @file ForceManager.hpp
45	* @author tlin
46	* @date 11/09/2004
47	* @version 1.0
48	*/
49
50	#ifndef BRAINS_FORCEMANAGER_HPP
51	#define BRAINS_FORCEMANAGER_HPP
52
53	#include "brains/SimInfo.hpp"
54	#include "primitives/Molecule.hpp"
55	#include "nonbonded/Cutoffs.hpp"
56	#include "nonbonded/SwitchingFunction.hpp"
57	#include "nonbonded/InteractionManager.hpp"
58	#include "perturbations/Perturbation.hpp"
59	#include "parallel/ForceDecomposition.hpp"
60	#include "brains/Thermo.hpp"
61
62	#define PREPAIR_LOOP 0
63	#define PAIR_LOOP 1
64
65	using namespace std;
66	namespace OpenMD {
67	/**
68	* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
69	* ForceManager is responsible for calculating both the short range
70	* (bonded) interactions and long range (non-bonded) interactions.
71	*
72	* @note the reason we delay some of the setup is that
73	* initialization must wait until after the force field has been
74	* parsed so that the atom types are known.
75	*/
76	class ForceManager {
77
78	public:
79	ForceManager(SimInfo * info);
80	virtual ~ForceManager();
81	virtual void calcForces();
82	void initialize();
83
84	protected:
85	bool initialized_;
86	bool doParticlePot_;
87	bool doElectricField_;
88	bool doSitePotential_;
89	bool doHeatFlux_;
90	bool doLongRangeCorrections_;
91	bool usePeriodicBoundaryConditions_;
92
93	virtual void setupCutoffs();
94	virtual void preCalculation();
95	virtual void shortRangeInteractions();
96	virtual void longRangeInteractions();
97	virtual void postCalculation();
98
99	SimInfo* info_;
100	ForceField* forceField_;
101	InteractionManager* interactionMan_;
102	ForceDecomposition* fDecomp_;
103	SwitchingFunction* switcher_;
104	Thermo* thermo;
105
106	SwitchingFunctionType sft_;/*< Type of switching function in use /
107	RealType rCut_; /*< cutoff radius for non-bonded interactions /
108	RealType rSwitch_; /*< inner radius of switching function /
109	CutoffMethod cutoffMethod_;/*< Cutoff Method for most non-bonded interactions /
110	CutoffPolicy cutoffPolicy_;/*< Cutoff Policy for non-bonded interactions /
111
112	set<AtomType*> atomTypes_;
113	vector<pair<AtomType, AtomType> > interactions_;
114	map<Bend*, BendDataSet> bendDataSets;
115	map<Torsion*, TorsionDataSet> torsionDataSets;
116	map<Inversion*, InversionDataSet> inversionDataSets;
117	vector<pair<int, int> > neighborList_;
118
119	vector<RealType> vdwScale_;
120	vector<RealType> electrostaticScale_;
121
122	Mat3x3d stressTensor;
123
124	vector<Perturbation*> perturbations_;
125	};
126	}
127	#endif //BRAINS_FORCEMANAGER_HPP