src/nonbonded/InteractionManager.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 NONBONDED_INTERACTIONMANAGER_HPP
#define NONBONDED_INTERACTIONMANAGER_HPP

#include "brains/SimInfo.hpp"
#include "types/AtomType.hpp"
#include "nonbonded/LJ.hpp"
#include "nonbonded/GB.hpp"
#include "nonbonded/Sticky.hpp"
#include "nonbonded/EAM.hpp"
#include "nonbonded/SC.hpp"
#include "nonbonded/Morse.hpp"
#include "nonbonded/Electrostatic.hpp"
#include "nonbonded/MAW.hpp"
#include "nonbonded/RepulsivePower.hpp"
#include "nonbonded/SwitchingFunction.hpp"

using namespace std;

namespace OpenMD {

  const static int ELECTROSTATIC_PAIR  = (1 << 0);  
  const static int LJ_PAIR             = (1 << 1);
  const static int EAM_PAIR            = (1 << 2);
  const static int SC_PAIR             = (1 << 3);
  const static int STICKY_PAIR         = (1 << 4);
  const static int GB_PAIR             = (1 << 5);
  const static int MORSE_PAIR          = (1 << 6);
  const static int REPULSIVEPOWER_PAIR = (1 << 7);
  const static int MAW_PAIR            = (1 << 8);

  /**
   * @class InteractionManager 
   * InteractionManager is responsible for
   * keeping track of the non-bonded interactions (C++)
   */
  class InteractionManager {

  public:
    InteractionManager();
    virtual ~InteractionManager();
    void setSimInfo(SimInfo* info) {info_ = info;} 
    void initialize();

    // Fortran support routines

    void doPrePair(InteractionData idat);
    void doPreForce(SelfData sdat);
    void doPair(InteractionData idat);    
    void doSkipCorrection(InteractionData idat);
    void doSelfCorrection(SelfData sdat);
    void setCutoffRadius(RealType rCut);
    RealType getSuggestedCutoffRadius(int *atid1);   
    RealType getSuggestedCutoffRadius(AtomType *atype);
    
  private:
    bool initialized_;

    void setupElectrostatics();

    SimInfo* info_;
    LJ* lj_;
    GB* gb_;
    Sticky* sticky_;
    EAM* eam_;
    SC* sc_;
    Morse* morse_;
    Electrostatic* electrostatic_;
    RepulsivePower* repulsivePower_;
    MAW* maw_;
    
    map<int, AtomType*> typeMap_;
    /**
     * Each pair of atom types can have multiple interactions, so the 
     * natural data structures are a map between the pair, and a set
     * of non-bonded interactions.
     */
    map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;
    map<pair<AtomType*, AtomType*>, int> iHash_;

  };
}
#endif
Revision:	1877
Committed:	Thu Jun 6 15:43:35 2013 UTC (12 years, 1 month ago) by gezelter
File size:	4523 byte(s)
Log Message:	New electrostatic method, starting to do some performance tuning.
#	User	Rev	Content
1	gezelter	1502	/*
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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	1502	*/
42
43			#ifndef NONBONDED_INTERACTIONMANAGER_HPP
44			#define NONBONDED_INTERACTIONMANAGER_HPP
45
46			#include "brains/SimInfo.hpp"
47			#include "types/AtomType.hpp"
48			#include "nonbonded/LJ.hpp"
49			#include "nonbonded/GB.hpp"
50			#include "nonbonded/Sticky.hpp"
51			#include "nonbonded/EAM.hpp"
52			#include "nonbonded/SC.hpp"
53			#include "nonbonded/Morse.hpp"
54			#include "nonbonded/Electrostatic.hpp"
55	gezelter	1532	#include "nonbonded/MAW.hpp"
56	jmichalk	1656	#include "nonbonded/RepulsivePower.hpp"
57	gezelter	1530	#include "nonbonded/SwitchingFunction.hpp"
58	gezelter	1502
59			using namespace std;
60
61			namespace OpenMD {
62	gezelter	1535
63	gezelter	1877	const static int ELECTROSTATIC_PAIR = (1 << 0);
64			const static int LJ_PAIR = (1 << 1);
65			const static int EAM_PAIR = (1 << 2);
66			const static int SC_PAIR = (1 << 3);
67			const static int STICKY_PAIR = (1 << 4);
68			const static int GB_PAIR = (1 << 5);
69			const static int MORSE_PAIR = (1 << 6);
70			const static int REPULSIVEPOWER_PAIR = (1 << 7);
71			const static int MAW_PAIR = (1 << 8);
72
73	gezelter	1502	/**
74	gezelter	1808	* @class InteractionManager
75			* InteractionManager is responsible for
76	gezelter	1576	* keeping track of the non-bonded interactions (C++)
77	gezelter	1502	*/
78			class InteractionManager {
79
80			public:
81	gezelter	1576	InteractionManager();
82	gezelter	1868	virtual ~InteractionManager();
83	gezelter	1576	void setSimInfo(SimInfo* info) {info_ = info;}
84			void initialize();
85	gezelter	1502
86			// Fortran support routines
87
88	gezelter	1576	void doPrePair(InteractionData idat);
89			void doPreForce(SelfData sdat);
90			void doPair(InteractionData idat);
91			void doSkipCorrection(InteractionData idat);
92			void doSelfCorrection(SelfData sdat);
93	gezelter	1584	void setCutoffRadius(RealType rCut);
94	gezelter	1576	RealType getSuggestedCutoffRadius(int *atid1);
95			RealType getSuggestedCutoffRadius(AtomType *atype);
96	gezelter	1502
97			private:
98	gezelter	1579	bool initialized_;
99	gezelter	1502
100	gezelter	1576	void setupElectrostatics();
101	gezelter	1502
102	gezelter	1576	SimInfo* info_;
103			LJ* lj_;
104			GB* gb_;
105			Sticky* sticky_;
106			EAM* eam_;
107			SC* sc_;
108			Morse* morse_;
109			Electrostatic* electrostatic_;
110	jmichalk	1656	RepulsivePower* repulsivePower_;
111	gezelter	1576	MAW* maw_;
112
113			map<int, AtomType*> typeMap_;
114	gezelter	1502	/**
115			* Each pair of atom types can have multiple interactions, so the
116			* natural data structures are a map between the pair, and a set
117			* of non-bonded interactions.
118			*/
119	gezelter	1877	map<pair<AtomType, AtomType>, set<NonBondedInteraction*> > interactions_;
120			map<pair<AtomType, AtomType>, int> iHash_;
121
122	gezelter	1502	};
123			}
124			#endif