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root/OpenMD/branches/development/src/brains/ForceManager.hpp
Revision: 1711
Committed: Sat May 19 02:58:35 2012 UTC (12 years, 11 months ago) by gezelter
File size: 4393 byte(s)
Log Message:
Some fixes for DataStorage issues.  Removed outdated zangle stuff that
has been replaced by the more modern restraints.

File Contents

# 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41 */
42
43 /**
44 * @file ForceManager.hpp
45 * @author tlin
46 * @date 11/09/2004
47 * @time 10:36am
48 * @version 1.0
49 */
50
51 #ifndef BRAINS_FORCEMANAGER_HPP
52 #define BRAINS_FORCEMANAGER_HPP
53
54 #include "brains/SimInfo.hpp"
55 #include "primitives/Molecule.hpp"
56 #include "nonbonded/Cutoffs.hpp"
57 #include "nonbonded/SwitchingFunction.hpp"
58 #include "nonbonded/InteractionManager.hpp"
59 #include "parallel/ForceDecomposition.hpp"
60
61 #define PREPAIR_LOOP 0
62 #define PAIR_LOOP 1
63
64 using namespace std;
65 namespace OpenMD {
66 /**
67 * @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
68 * ForceManager is responsible for calculating both the short range
69 * (bonded) interactions and long range (non-bonded) interactions.
70 *
71 * @note the reason we delay some of the setup is that
72 * initialization must wait until after the force field has been
73 * parsed so that the atom types are known.
74 */
75 class ForceManager {
76
77 public:
78 ForceManager(SimInfo * info);
79 virtual ~ForceManager() {}
80 virtual void calcForces();
81 void initialize();
82
83 protected:
84 bool initialized_;
85 bool doParticlePot_;
86
87 virtual void setupCutoffs();
88 virtual void preCalculation();
89 virtual void shortRangeInteractions();
90 virtual void longRangeInteractions();
91 virtual void postCalculation();
92
93 SimInfo* info_;
94 ForceField* forceField_;
95 InteractionManager* interactionMan_;
96 ForceDecomposition* fDecomp_;
97 SwitchingFunction* switcher_;
98
99 SwitchingFunctionType sft_;/**< Type of switching function in use */
100
101
102 RealType rCut_; /**< cutoff radius for non-bonded interactions */
103 RealType rSwitch_; /**< inner radius of switching function */
104 CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
105 CutoffPolicy cutoffPolicy_;/**< Cutoff Policy for non-bonded interactions */
106
107 map<Bend*, BendDataSet> bendDataSets;
108 map<Torsion*, TorsionDataSet> torsionDataSets;
109 map<Inversion*, InversionDataSet> inversionDataSets;
110 vector<pair<int, int> > neighborList;
111
112 vector<RealType> vdwScale_;
113 vector<RealType> electrostaticScale_;
114
115 Mat3x3d tau;
116
117 };
118 }
119 #endif //BRAINS_FORCEMANAGER_HPP

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