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 {
  enum CutoffMethod {
    HARD,
    SWITCHED,
    SHIFTED_POTENTIAL,
    SHIFTED_FORCE
  };

  /**
   * @class InteractionManager InteractionManager is responsible for
   * keeping track of the non-bonded interactions (C++) and providing
   * an interface to the low-level loop (Fortran). 
   */
  class InteractionManager {

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

    // Fortran support routines

    static void doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
    static void doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho);
    static void doPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *sw, int *topoDist, RealType *A1, RealType *A2,  RealType *eFrame1, RealType *eFrame2, RealType *vpair, RealType *pot, RealType *f1,  RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2);    
    static void doSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r, RealType *skippedCharge1, RealType *skippedCharge2, RealType *sw, RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2);
    static void doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t);
    static RealType getSuggestedCutoffRadius(int *atid1);   
    static RealType getSuggestedCutoffRadius(AtomType *atype); 
    void getSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r, int *in_switching_region);
    
  private:
    virtual ~InteractionManager() { }
    // singleton pattern, prevent reconstruction
    InteractionManager() { }
    InteractionManager(InteractionManager const&) {};
    InteractionManager& operator=(InteractionManager const&) {};
    static InteractionManager* _instance; 

    static bool initialized_; 

    static void setupCutoffs();
    static void setupSwitching();
    static void setupNeighborlists();

    static SimInfo* info_;
    static LJ* lj_;
    static GB* gb_;
    static Sticky* sticky_;
    static EAM* eam_;
    static SC* sc_;
    static Morse* morse_;
    static Electrostatic* electrostatic_;
    static MAW* maw_;
    static SwitchingFunction* switcher_;

    static RealType rCut_;            /**< cutoff radius for non-bonded interactions */
    static RealType rSwitch_;         /**< inner radius of switching function */
    static CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
    static SwitchingFunctionType sft_;/**< Type of switching function in use */
    static RealType listRadius_;      /**< Verlet neighbor list radius */
    static RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    

    static RealType vdwScale_[4];
    static RealType electrostaticScale_[4];
   
    static 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.
     */
    static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;    
  };
}
#endif
Revision:	1536
Committed:	Wed Jan 5 14:49:05 2011 UTC (14 years, 9 months ago) by gezelter
File size:	5914 byte(s)
Log Message:	compiles, builds and runs, but is very slow
#	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	enum CutoffMethod {
61	HARD,
62	SWITCHED,
63	SHIFTED_POTENTIAL,
64	SHIFTED_FORCE
65	};
66
67	/**
68	* @class InteractionManager InteractionManager is responsible for
69	* keeping track of the non-bonded interactions (C++) and providing
70	* an interface to the low-level loop (Fortran).
71	*/
72	class InteractionManager {
73
74	public:
75	static InteractionManager* Instance();
76	static void setSimInfo(SimInfo* info) {info_ = info;}
77	static void initialize();
78
79	// Fortran support routines
80
81	static void doPrePair(int atid1, int atid2, RealType rij, RealType rho_i_at_j, RealType *rho_j_at_i);
82	static void doPreForce(int atid, RealType rho, RealType frho, RealType dfrhodrho);
83	static void doPair(int atid1, int atid2, RealType d, RealType r, RealType r2, RealType sw, int topoDist, RealType A1, RealType A2, RealType eFrame1, RealType eFrame2, RealType vpair, RealType pot, RealType f1, RealType t1, RealType t2, RealType rho1, RealType rho2, RealType dfrho1, RealType dfrho2, RealType fshift1, RealType fshift2);
84	static void doSkipCorrection(int atid1, int atid2, RealType d, RealType r, RealType skippedCharge1, RealType skippedCharge2, RealType sw, RealType electroMult, RealType pot, RealType vpair, RealType f1, RealType eFrame1, RealType eFrame2, RealType t1, RealType *t2);
85	static void doSelfCorrection(int atid, RealType eFrame, RealType skippedCharge, RealType pot, RealType *t);
86	static RealType getSuggestedCutoffRadius(int *atid1);
87	static RealType getSuggestedCutoffRadius(AtomType *atype);
88	void getSwitch(RealType r2, RealType sw, RealType dswdr, RealType r, int *in_switching_region);
89
90	private:
91	virtual ~InteractionManager() { }
92	// singleton pattern, prevent reconstruction
93	InteractionManager() { }
94	InteractionManager(InteractionManager const&) {};
95	InteractionManager& operator=(InteractionManager const&) {};
96	static InteractionManager* _instance;
97
98	static bool initialized_;
99
100	static void setupCutoffs();
101	static void setupSwitching();
102	static void setupNeighborlists();
103
104	static SimInfo* info_;
105	static LJ* lj_;
106	static GB* gb_;
107	static Sticky* sticky_;
108	static EAM* eam_;
109	static SC* sc_;
110	static Morse* morse_;
111	static Electrostatic* electrostatic_;
112	static MAW* maw_;
113	static SwitchingFunction* switcher_;
114
115	static RealType rCut_; /*< cutoff radius for non-bonded interactions /
116	static RealType rSwitch_; /*< inner radius of switching function /
117	static CutoffMethod cutoffMethod_;/*< Cutoff Method for most non-bonded interactions /
118	static SwitchingFunctionType sft_;/*< Type of switching function in use /
119	static RealType listRadius_; /*< Verlet neighbor list radius /
120	static RealType skinThickness_; /*< Verlet neighbor list skin thickness /
121
122	static RealType vdwScale_[4];
123	static RealType electrostaticScale_[4];
124
125	static map<int, AtomType*> typeMap_;
126	/**
127	* Each pair of atom types can have multiple interactions, so the
128	* natural data structures are a map between the pair, and a set
129	* of non-bonded interactions.
130	*/
131	static map<pair<AtomType, AtomType>, set<NonBondedInteraction*> > interactions_;
132	};
133	}
134	#endif