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, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#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/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();
    ~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);
    void setSwitchingRadius(RealType rSwitch);
    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_;
    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_;    
  };
}
#endif
Revision:	1584
Committed:	Fri Jun 17 20:16:35 2011 UTC (13 years, 11 months ago) by gezelter
File size:	3904 byte(s)
Log Message:	bug fixes.
#	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, 24107 (2008).
39	* [4] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	#ifndef NONBONDED_INTERACTIONMANAGER_HPP
43	#define NONBONDED_INTERACTIONMANAGER_HPP
44
45	#include "brains/SimInfo.hpp"
46	#include "types/AtomType.hpp"
47	#include "nonbonded/LJ.hpp"
48	#include "nonbonded/GB.hpp"
49	#include "nonbonded/Sticky.hpp"
50	#include "nonbonded/EAM.hpp"
51	#include "nonbonded/SC.hpp"
52	#include "nonbonded/Morse.hpp"
53	#include "nonbonded/Electrostatic.hpp"
54	#include "nonbonded/MAW.hpp"
55	#include "nonbonded/SwitchingFunction.hpp"
56
57	using namespace std;
58
59	namespace OpenMD {
60
61	/**
62	* @class InteractionManager InteractionManager is responsible for
63	* keeping track of the non-bonded interactions (C++)
64	*/
65	class InteractionManager {
66
67	public:
68	InteractionManager();
69	~InteractionManager();
70	void setSimInfo(SimInfo* info) {info_ = info;}
71	void initialize();
72
73	// Fortran support routines
74
75	void doPrePair(InteractionData idat);
76	void doPreForce(SelfData sdat);
77	void doPair(InteractionData idat);
78	void doSkipCorrection(InteractionData idat);
79	void doSelfCorrection(SelfData sdat);
80	void setCutoffRadius(RealType rCut);
81	void setSwitchingRadius(RealType rSwitch);
82	RealType getSuggestedCutoffRadius(int *atid1);
83	RealType getSuggestedCutoffRadius(AtomType *atype);
84
85	private:
86	bool initialized_;
87
88	void setupElectrostatics();
89
90	SimInfo* info_;
91	LJ* lj_;
92	GB* gb_;
93	Sticky* sticky_;
94	EAM* eam_;
95	SC* sc_;
96	Morse* morse_;
97	Electrostatic* electrostatic_;
98	MAW* maw_;
99
100	map<int, AtomType*> typeMap_;
101	/**
102	* Each pair of atom types can have multiple interactions, so the
103	* natural data structures are a map between the pair, and a set
104	* of non-bonded interactions.
105	*/
106	map<pair<AtomType, AtomType>, set<NonBondedInteraction*> > interactions_;
107	};
108	}
109	#endif