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, 6 months ago) by gezelter
File size:	4753 byte(s)
Log Message:	Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43	gezelter	507	/**
44			* @file ForceManager.hpp
45			* @author tlin
46			* @date 11/09/2004
47			* @version 1.0
48			*/
49	gezelter	246
50			#ifndef BRAINS_FORCEMANAGER_HPP
51			#define BRAINS_FORCEMANAGER_HPP
52
53			#include "brains/SimInfo.hpp"
54	tim	749	#include "primitives/Molecule.hpp"
55	gezelter	1782	#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	gezelter	1879	#include "brains/Thermo.hpp"
61	gezelter	1782
62			#define PREPAIR_LOOP 0
63			#define PAIR_LOOP 1
64
65			using namespace std;
66	gezelter	1390	namespace OpenMD {
67	gezelter	507	/**
68			* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
69	gezelter	1782	* ForceManager is responsible for calculating both the short range
70			* (bonded) interactions and long range (non-bonded) interactions.
71	gezelter	1126	*
72	gezelter	1782	* @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	gezelter	507	*/
76			class ForceManager {
77	gezelter	246
78	gezelter	507	public:
79	gezelter	1782	ForceManager(SimInfo * info);
80	gezelter	1879	virtual ~ForceManager();
81	gezelter	1464	virtual void calcForces();
82	gezelter	1782	void initialize();
83	gezelter	246
84	gezelter	1782	protected:
85			bool initialized_;
86			bool doParticlePot_;
87	gezelter	1879	bool doElectricField_;
88	gezelter	1993	bool doSitePotential_;
89	gezelter	1782	bool doHeatFlux_;
90	gezelter	1879	bool doLongRangeCorrections_;
91			bool usePeriodicBoundaryConditions_;
92	gezelter	246
93	gezelter	1782	virtual void setupCutoffs();
94			virtual void preCalculation();
95			virtual void shortRangeInteractions();
96			virtual void longRangeInteractions();
97			virtual void postCalculation();
98	gezelter	246
99	gezelter	1782	SimInfo* info_;
100			ForceField* forceField_;
101			InteractionManager* interactionMan_;
102			ForceDecomposition* fDecomp_;
103			SwitchingFunction* switcher_;
104	gezelter	1879	Thermo* thermo;
105	gezelter	246
106	gezelter	1782	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	gezelter	246
112	gezelter	1879	set<AtomType*> atomTypes_;
113			vector<pair<AtomType, AtomType> > interactions_;
114	gezelter	1782	map<Bend*, BendDataSet> bendDataSets;
115			map<Torsion*, TorsionDataSet> torsionDataSets;
116			map<Inversion*, InversionDataSet> inversionDataSets;
117	gezelter	1895	vector<pair<int, int> > neighborList_;
118	gezelter	1782
119			vector<RealType> vdwScale_;
120			vector<RealType> electrostaticScale_;
121
122			Mat3x3d stressTensor;
123
124			vector<Perturbation*> perturbations_;
125	gezelter	507	};
126	gezelter	1782	}
127	gezelter	246	#endif //BRAINS_FORCEMANAGER_HPP