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 {

  /**
   * @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 doReciprocalSpaceSum(RealType &recipPot);
    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_;
     *
     * Pair creation turns out to be inefficient, and map searching
     * isn't necessary.  Instead of AtomType* sort keys, we now use
     * the AtomType idents (atids) which are ints to access the vector
     * locations.  iHash_ contains largely the same information as
     * interactions_, but in a way that doesn't require a set iterator
     * inside the main pair loop.
     */
    vector<vector<set<NonBondedInteraction*> > > interactions_;
    vector<vector<int> > iHash_;
  };
}
#endif
Revision:	1925
Committed:	Wed Aug 7 15:24:16 2013 UTC (11 years, 11 months ago) by gezelter
File size:	4560 byte(s)
Log Message:	More ewald fixes, reporting reciprocal potential in stats.
#	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	1879	* [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	1502	/**
64	gezelter	1879	* @class InteractionManager
65			* InteractionManager is responsible for
66	gezelter	1576	* keeping track of the non-bonded interactions (C++)
67	gezelter	1502	*/
68			class InteractionManager {
69
70			public:
71	gezelter	1576	InteractionManager();
72	gezelter	1879	virtual ~InteractionManager();
73	gezelter	1576	void setSimInfo(SimInfo* info) {info_ = info;}
74			void initialize();
75	gezelter	1502
76			// Fortran support routines
77
78	gezelter	1895	void doPrePair(InteractionData &idat);
79			void doPreForce(SelfData &sdat);
80			void doPair(InteractionData &idat);
81			void doSkipCorrection(InteractionData &idat);
82			void doSelfCorrection(SelfData &sdat);
83	gezelter	1925	void doReciprocalSpaceSum(RealType &recipPot);
84	gezelter	1584	void setCutoffRadius(RealType rCut);
85	gezelter	1576	RealType getSuggestedCutoffRadius(int *atid1);
86			RealType getSuggestedCutoffRadius(AtomType *atype);
87	gezelter	1502
88			private:
89	gezelter	1579	bool initialized_;
90	gezelter	1502
91	gezelter	1576	void setupElectrostatics();
92	gezelter	1502
93	gezelter	1576	SimInfo* info_;
94			LJ* lj_;
95			GB* gb_;
96			Sticky* sticky_;
97			EAM* eam_;
98			SC* sc_;
99			Morse* morse_;
100			Electrostatic* electrostatic_;
101	jmichalk	1656	RepulsivePower* repulsivePower_;
102	gezelter	1576	MAW* maw_;
103
104			map<int, AtomType*> typeMap_;
105	gezelter	1502	/**
106	gezelter	1895	* Each pair of atom types can have multiple interactions, so the
107	gezelter	1502	* natural data structures are a map between the pair, and a set
108	gezelter	1895	* of non-bonded interactions:
109			*
110			* map<pair<AtomType, AtomType>, set<NonBondedInteraction*> > interactions_;
111			*
112			* Pair creation turns out to be inefficient, and map searching
113			* isn't necessary. Instead of AtomType* sort keys, we now use
114			* the AtomType idents (atids) which are ints to access the vector
115			* locations. iHash_ contains largely the same information as
116			* interactions_, but in a way that doesn't require a set iterator
117			* inside the main pair loop.
118	gezelter	1502	*/
119	gezelter	1895	vector<vector<set<NonBondedInteraction*> > > interactions_;
120			vector<vector<int> > iHash_;
121	gezelter	1502	};
122			}
123			#endif