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 "UseTheForce/ForceField.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"

using namespace std;

namespace OpenMD {
  /**
   * @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 setForceField(ForceField *ff) {forceField_ = ff;};    

    static void doPrePair(AtomType* atype1,
                          AtomType* atype2,
                          RealType rij,
                          RealType &rho_i_at_j,
                          RealType &rho_j_at_i);

    static void doPreForce(AtomType* atype,
                           RealType rho,      
                           RealType &frho,
                           RealType &dfrhodrho);

    static void doSkipCorrection(AtomType* atype1,       
                                 AtomType* atype2,
                                 Vector3d d,
                                 RealType rij,
                                 RealType &skippedCharge1,
                                 RealType &skippedCharge2,
                                 RealType sw,
                                 RealType electroMult,
                                 RealType &pot,
                                 RealType &vpair,
                                 Vector3d &f1,
                                 Mat3x3d eFrame1,
                                 Mat3x3d eFrame2,
                                 Vector3d &t1,
                                 Vector3d &t2);
    
    static void doSelfCorrection(AtomType* atype,
                                 Mat3x3d eFrame,
                                 RealType skippedCharge,
                                 RealType &pot,
                                 Vector3d &t);

    static RealType getCutoff();

    // Fortran support routines

    static void do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
    static void do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho);
    static void do_pair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult,RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2);    
    static void do_skip_correction(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 do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t);
   
    
  private:
    virtual ~InteractionManager() { }
    // singleton pattern, prevent reconstruction
    InteractionManager() { }
    InteractionManager(InteractionManager const&) {};
    InteractionManager& operator=(InteractionManager const&) {};
    static InteractionManager* _instance; 

    static void initialize();
    static bool initialized_; 

    static ForceField* forceField_;
    static LJ* lj_;
    static GB* gb_;
    static Sticky* sticky_;
    static EAM* eam_;
    static SC* sc_;
    static Morse* morse_;
    static Electrostatic* electrostatic_;

    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:	1502
Committed:	Sat Oct 2 19:53:32 2010 UTC (14 years, 7 months ago) by gezelter
File size:	6340 byte(s)
Log Message:	Many changes, and we're not quite done with this phase yet.
#	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			* [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 "UseTheForce/ForceField.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
56			using namespace std;
57
58			namespace OpenMD {
59			/**
60			* @class InteractionManager InteractionManager is responsible for
61			* keeping track of the non-bonded interactions (C++) and providing
62			* an interface to the low-level loop (Fortran).
63			*/
64			class InteractionManager {
65
66			public:
67			static InteractionManager* Instance();
68			static void setForceField(ForceField *ff) {forceField_ = ff;};
69
70			static void doPrePair(AtomType* atype1,
71			AtomType* atype2,
72			RealType rij,
73			RealType &rho_i_at_j,
74			RealType &rho_j_at_i);
75
76			static void doPreForce(AtomType* atype,
77			RealType rho,
78			RealType &frho,
79			RealType &dfrhodrho);
80
81			static void doSkipCorrection(AtomType* atype1,
82			AtomType* atype2,
83			Vector3d d,
84			RealType rij,
85			RealType &skippedCharge1,
86			RealType &skippedCharge2,
87			RealType sw,
88			RealType electroMult,
89			RealType &pot,
90			RealType &vpair,
91			Vector3d &f1,
92			Mat3x3d eFrame1,
93			Mat3x3d eFrame2,
94			Vector3d &t1,
95			Vector3d &t2);
96
97			static void doSelfCorrection(AtomType* atype,
98			Mat3x3d eFrame,
99			RealType skippedCharge,
100			RealType &pot,
101			Vector3d &t);
102
103			static RealType getCutoff();
104
105			// Fortran support routines
106
107			static void do_prepair(int atid1, int atid2, RealType rij, RealType rho_i_at_j, RealType *rho_j_at_i);
108			static void do_preforce(int atid, RealType rho, RealType frho, RealType dfrhodrho);
109			static void do_pair(int atid1, int atid2, RealType d, RealType r, RealType r2, RealType rcut, RealType sw, RealType vdwMult,RealType electroMult, RealType pot, RealType vpair, RealType f1, RealType eFrame1, RealType eFrame2, RealType A1, RealType A2, RealType t1, RealType t2, RealType rho1, RealType rho2, RealType dfrho1, RealType dfrho2, RealType fshift1, RealType fshift2);
110			static void do_skip_correction(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);
111			static void do_self_correction(int atid, RealType eFrame, RealType skippedCharge, RealType pot, RealType *t);
112
113
114			private:
115			virtual ~InteractionManager() { }
116			// singleton pattern, prevent reconstruction
117			InteractionManager() { }
118			InteractionManager(InteractionManager const&) {};
119			InteractionManager& operator=(InteractionManager const&) {};
120			static InteractionManager* _instance;
121
122			static void initialize();
123			static bool initialized_;
124
125			static ForceField* forceField_;
126			static LJ* lj_;
127			static GB* gb_;
128			static Sticky* sticky_;
129			static EAM* eam_;
130			static SC* sc_;
131			static Morse* morse_;
132			static Electrostatic* electrostatic_;
133
134			static map<int, AtomType*> typeMap_;
135			/**
136			* Each pair of atom types can have multiple interactions, so the
137			* natural data structures are a map between the pair, and a set
138			* of non-bonded interactions.
139			*/
140			static map<pair<AtomType, AtomType>, set<NonBondedInteraction*> > interactions_;
141
142
143			};
144			}
145			#endif