src/parallel/ForceMatrixDecomposition.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 PARALLEL_FORCEMATRIXDECOMPOSITION_HPP
#define PARALLEL_FORCEMATRIXDECOMPOSITION_HPP

#include "parallel/ForceDecomposition.hpp"
#include "math/SquareMatrix3.hpp"
#include "brains/Snapshot.hpp"

#ifdef IS_MPI
#include "parallel/Communicator.hpp"
#endif

using namespace std;
namespace OpenMD {
  
  class ForceMatrixDecomposition : public ForceDecomposition {
  public:
    ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan) : ForceDecomposition(info, iMan) {};

    void distributeInitialData();
    void zeroWorkArrays();
    void distributeData();
    void collectIntermediateData();
    void distributeIntermediateData();
    void collectData();

    // neighbor list routines
    vector<pair<int, int> >  buildNeighborList();

    // group bookkeeping
    groupCutoffs getGroupCutoffs(int cg1, int cg2);

    // Group->atom bookkeeping
    vector<int> getAtomsInGroupRow(int cg1);
    vector<int> getAtomsInGroupColumn(int cg2);
    Vector3d getAtomToGroupVectorRow(int atom1, int cg1);
    Vector3d getAtomToGroupVectorColumn(int atom2, int cg2);
    RealType getMassFactorRow(int atom1);
    RealType getMassFactorColumn(int atom2);

    // spatial data
    Vector3d getIntergroupVector(int cg1, int cg2);
    Vector3d getInteratomicVector(int atom1, int atom2);
       
    // atom bookkeeping
    int getNAtomsInRow();
    int getTopologicalDistance(int atom1, int atom2);
    vector<int> getSkipsForAtom(int atom1); 
    bool skipAtomPair(int atom1, int atom2);
    void addForceToAtomRow(int atom1, Vector3d fg);
    void addForceToAtomColumn(int atom2, Vector3d fg);

    // filling interaction blocks with pointers
    void fillInteractionData(InteractionData &idat, int atom1, int atom2);
    void unpackInteractionData(InteractionData &idat, int atom1, int atom2);
    void fillSkipData(InteractionData &idat, int atom1, int atom2);

  private: 
    void createGtypeCutoffMap();

    int nLocal_;
    int nGroups_;
    vector<int> identsLocal;
    vector<int> AtomLocalToGlobal;
    vector<int> cgLocalToGlobal;
    vector<RealType> groupCutoff;
    vector<int> groupToGtype;

#ifdef IS_MPI    
    DataStorage atomRowData;
    DataStorage atomColData;
    DataStorage cgRowData;
    DataStorage cgColData;

    int nAtomsInRow_; 
    int nAtomsInCol_;
    int nGroupsInRow_;
    int nGroupsInCol_;

    Communicator<Row, int>* AtomCommIntRow;
    Communicator<Row, RealType>* AtomCommRealRow; 
    Communicator<Row, Vector3d>* AtomCommVectorRow; 
    Communicator<Row, Mat3x3d>*  AtomCommMatrixRow; 
    Communicator<Row, potVec>* AtomCommPotRow;

    Communicator<Column, int>* AtomCommIntColumn;
    Communicator<Column, RealType>* AtomCommRealColumn; 
    Communicator<Column, Vector3d>* AtomCommVectorColumn; 
    Communicator<Column, Mat3x3d>*  AtomCommMatrixColumn;
    Communicator<Column, potVec>* AtomCommPotColumn; 

    Communicator<Row, int>* cgCommIntRow;
    Communicator<Row, Vector3d>* cgCommVectorRow; 
    Communicator<Column, int>* cgCommIntColumn;
    Communicator<Column, Vector3d>* cgCommVectorColumn; 

    // work arrays for assembling potential energy
    vector<potVec> pot_row;
    vector<potVec> pot_col;
    potVec pot_local;

    vector<int> identsRow;
    vector<int> identsCol;

    vector<AtomType*> atypesRow;
    vector<AtomType*> atypesCol;

    vector<int> AtomRowToGlobal;
    vector<int> AtomColToGlobal;

    vector<int> cgRowToGlobal;
    vector<int> cgColToGlobal;

    vector<RealType> groupCutoffRow;
    vector<RealType> groupCutoffCol;
    vector<int> groupColToGtype;
    vector<int> groupRowToGtype;

    vector<vector<int> > cellListRow_;
    vector<vector<int> > cellListCol_;

    vector<vector<int> > groupListRow_;
    vector<vector<int> > groupListCol_;

    vector<RealType> massFactorsRow;
    vector<RealType> massFactorsCol;
#endif

  };

}
#endif

Revision:	1582
Committed:	Tue Jun 14 20:41:44 2011 UTC (13 years, 10 months ago) by gezelter
File size:	5962 byte(s)
Log Message:	Well, the potential energy values are still garbage, but the LJ sample runs.
#	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 PARALLEL_FORCEMATRIXDECOMPOSITION_HPP
43	#define PARALLEL_FORCEMATRIXDECOMPOSITION_HPP
44
45	#include "parallel/ForceDecomposition.hpp"
46	#include "math/SquareMatrix3.hpp"
47	#include "brains/Snapshot.hpp"
48
49	#ifdef IS_MPI
50	#include "parallel/Communicator.hpp"
51	#endif
52
53	using namespace std;
54	namespace OpenMD {
55
56	class ForceMatrixDecomposition : public ForceDecomposition {
57	public:
58	ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan) : ForceDecomposition(info, iMan) {};
59
60	void distributeInitialData();
61	void zeroWorkArrays();
62	void distributeData();
63	void collectIntermediateData();
64	void distributeIntermediateData();
65	void collectData();
66
67	// neighbor list routines
68	vector<pair<int, int> > buildNeighborList();
69
70	// group bookkeeping
71	groupCutoffs getGroupCutoffs(int cg1, int cg2);
72
73	// Group->atom bookkeeping
74	vector<int> getAtomsInGroupRow(int cg1);
75	vector<int> getAtomsInGroupColumn(int cg2);
76	Vector3d getAtomToGroupVectorRow(int atom1, int cg1);
77	Vector3d getAtomToGroupVectorColumn(int atom2, int cg2);
78	RealType getMassFactorRow(int atom1);
79	RealType getMassFactorColumn(int atom2);
80
81	// spatial data
82	Vector3d getIntergroupVector(int cg1, int cg2);
83	Vector3d getInteratomicVector(int atom1, int atom2);
84
85	// atom bookkeeping
86	int getNAtomsInRow();
87	int getTopologicalDistance(int atom1, int atom2);
88	vector<int> getSkipsForAtom(int atom1);
89	bool skipAtomPair(int atom1, int atom2);
90	void addForceToAtomRow(int atom1, Vector3d fg);
91	void addForceToAtomColumn(int atom2, Vector3d fg);
92
93	// filling interaction blocks with pointers
94	void fillInteractionData(InteractionData &idat, int atom1, int atom2);
95	void unpackInteractionData(InteractionData &idat, int atom1, int atom2);
96	void fillSkipData(InteractionData &idat, int atom1, int atom2);
97
98	private:
99	void createGtypeCutoffMap();
100
101	int nLocal_;
102	int nGroups_;
103	vector<int> identsLocal;
104	vector<int> AtomLocalToGlobal;
105	vector<int> cgLocalToGlobal;
106	vector<RealType> groupCutoff;
107	vector<int> groupToGtype;
108
109	#ifdef IS_MPI
110	DataStorage atomRowData;
111	DataStorage atomColData;
112	DataStorage cgRowData;
113	DataStorage cgColData;
114
115	int nAtomsInRow_;
116	int nAtomsInCol_;
117	int nGroupsInRow_;
118	int nGroupsInCol_;
119
120	Communicator<Row, int>* AtomCommIntRow;
121	Communicator<Row, RealType>* AtomCommRealRow;
122	Communicator<Row, Vector3d>* AtomCommVectorRow;
123	Communicator<Row, Mat3x3d>* AtomCommMatrixRow;
124	Communicator<Row, potVec>* AtomCommPotRow;
125
126	Communicator<Column, int>* AtomCommIntColumn;
127	Communicator<Column, RealType>* AtomCommRealColumn;
128	Communicator<Column, Vector3d>* AtomCommVectorColumn;
129	Communicator<Column, Mat3x3d>* AtomCommMatrixColumn;
130	Communicator<Column, potVec>* AtomCommPotColumn;
131
132	Communicator<Row, int>* cgCommIntRow;
133	Communicator<Row, Vector3d>* cgCommVectorRow;
134	Communicator<Column, int>* cgCommIntColumn;
135	Communicator<Column, Vector3d>* cgCommVectorColumn;
136
137	// work arrays for assembling potential energy
138	vector<potVec> pot_row;
139	vector<potVec> pot_col;
140	potVec pot_local;
141
142	vector<int> identsRow;
143	vector<int> identsCol;
144
145	vector<AtomType*> atypesRow;
146	vector<AtomType*> atypesCol;
147
148	vector<int> AtomRowToGlobal;
149	vector<int> AtomColToGlobal;
150
151	vector<int> cgRowToGlobal;
152	vector<int> cgColToGlobal;
153
154	vector<RealType> groupCutoffRow;
155	vector<RealType> groupCutoffCol;
156	vector<int> groupColToGtype;
157	vector<int> groupRowToGtype;
158
159	vector<vector<int> > cellListRow_;
160	vector<vector<int> > cellListCol_;
161
162	vector<vector<int> > groupListRow_;
163	vector<vector<int> > groupListCol_;
164
165	vector<RealType> massFactorsRow;
166	vector<RealType> massFactorsCol;
167	#endif
168
169	};
170
171	}
172	#endif
173