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root/OpenMD/branches/development/src/nonbonded/InteractionManager.hpp
Revision: 1665
Committed: Tue Nov 22 20:38:56 2011 UTC (13 years, 8 months ago) by gezelter
File size: 4047 byte(s)
Log Message:
updated copyright notices

File Contents

# 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 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     * @class InteractionManager InteractionManager is responsible for
65 gezelter 1576 * keeping track of the non-bonded interactions (C++)
66 gezelter 1502 */
67     class InteractionManager {
68    
69     public:
70 gezelter 1576 InteractionManager();
71     ~InteractionManager();
72     void setSimInfo(SimInfo* info) {info_ = info;}
73     void initialize();
74 gezelter 1502
75     // Fortran support routines
76    
77 gezelter 1576 void doPrePair(InteractionData idat);
78     void doPreForce(SelfData sdat);
79     void doPair(InteractionData idat);
80     void doSkipCorrection(InteractionData idat);
81     void doSelfCorrection(SelfData sdat);
82 gezelter 1584 void setCutoffRadius(RealType rCut);
83     void setSwitchingRadius(RealType rSwitch);
84 gezelter 1576 RealType getSuggestedCutoffRadius(int *atid1);
85     RealType getSuggestedCutoffRadius(AtomType *atype);
86 gezelter 1502
87     private:
88 gezelter 1579 bool initialized_;
89 gezelter 1502
90 gezelter 1576 void setupElectrostatics();
91 gezelter 1502
92 gezelter 1576 SimInfo* info_;
93     LJ* lj_;
94     GB* gb_;
95     Sticky* sticky_;
96     EAM* eam_;
97     SC* sc_;
98     Morse* morse_;
99     Electrostatic* electrostatic_;
100 jmichalk 1656 RepulsivePower* repulsivePower_;
101 gezelter 1576 MAW* maw_;
102    
103     map<int, AtomType*> typeMap_;
104 gezelter 1502 /**
105     * Each pair of atom types can have multiple interactions, so the
106     * natural data structures are a map between the pair, and a set
107     * of non-bonded interactions.
108     */
109 gezelter 1576 map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;
110 gezelter 1502 };
111     }
112     #endif

Properties

Name Value
svn:eol-style native
svn:executable *