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_FORCEDECOMPOSITION_HPP
#define PARALLEL_FORCEDECOMPOSITION_HPP

#include "Parallel/Decomposition.hpp"
#include "math/SquareMatrix3.hpp"

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

using namespace std;
namespace OpenMD {
  
  class ForceDecomposition : public Decomposition {
  public:
    ForceDecomposition(SimInfo* info) : Decomposition(info) {sman_ = info_->getSnapshotManager();}
    void distributeInitialData();
    void distributeData();
    void collectIntermediateData();
    void distributeIntermediateData();
    void collectData();

    unsigned int getNcutoffGroupsI();
    unsigned int getNcutoffGroupsJ();

    vector<int> getAtomsInGroupI(int whichCGI);
    vector<int> getAtomsInGroupJ(int whichCGJ);

    AtomType* getAtomTypeI(int whichAtomI);
    AtomType* getAtomTypeJ(int whichAtomJ);   

  private: 
    SnapshotManager* sman_;    
#ifdef IS_MPI    
    Communicator<Row, int>* AtomCommIntI;
    Communicator<Row, RealType>* AtomCommRealI; 
    Communicator<Row, Vector3d>* AtomCommVectorI; 
    Communicator<Row, Mat3x3d>*  AtomCommMatrixI; 

    Communicator<Column, int>* AtomCommIntJ;
    Communicator<Column, RealType>* AtomCommRealJ; 
    Communicator<Column, Vector3d>* AtomCommVectorJ; 
    Communicator<Column, Mat3x3d>*  AtomCommMatrixJ; 

    Communicator<Row, int>* cgCommIntI;
    Communicator<Row, Vector3d>* cgCommVectorI; 
    Communicator<Column, int>* cgCommIntJ;
    Communicator<Column, Vector3d>* cgCommVectorJ; 

    vector<vector<RealType> > pot_row;
    vector<vector<RealType> > pot_col;
    vector<int> identRow;
    vector<int> identCol;

    vector<int> AtomLocalToGlobal;
    vector<int> AtomRowToGlobal;
    vector<int> AtomColToGlobal;
    vector<int> cgLocalToGlobal;
    vector<int> cgRowToGlobal;
    vector<int> cgColToGlobal;
#endif
    vector<RealType> pot_local;
  };

}
#endif

Revision:	1544
Committed:	Fri Mar 18 19:31:52 2011 UTC (14 years, 1 month ago) by gezelter
Original Path:	*branches/development/src/parallel/ForceDecomposition.hpp*
File size:	3990 byte(s)
Log Message:	More modifications for paralllel rewrite
#	User	Rev	Content
1	gezelter	1539	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	chuckv	1538	*
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	gezelter	1539
42			#ifndef PARALLEL_FORCEDECOMPOSITION_HPP
43			#define PARALLEL_FORCEDECOMPOSITION_HPP
44	chuckv	1538
45	gezelter	1539	#include "Parallel/Decomposition.hpp"
46			#include "math/SquareMatrix3.hpp"
47	chuckv	1538
48	gezelter	1544	#ifdef IS_MPI
49			#include "Parallel/Communicator.hpp"
50			#endif
51
52	gezelter	1541	using namespace std;
53	gezelter	1539	namespace OpenMD {
54	chuckv	1538
55	gezelter	1539	class ForceDecomposition : public Decomposition {
56			public:
57	gezelter	1544	ForceDecomposition(SimInfo* info) : Decomposition(info) {sman_ = info_->getSnapshotManager();}
58	gezelter	1539	void distributeInitialData();
59			void distributeData();
60			void collectIntermediateData();
61			void distributeIntermediateData();
62			void collectData();
63	chuckv	1538
64	gezelter	1539	unsigned int getNcutoffGroupsI();
65			unsigned int getNcutoffGroupsJ();
66	chuckv	1538
67	gezelter	1539	vector<int> getAtomsInGroupI(int whichCGI);
68			vector<int> getAtomsInGroupJ(int whichCGJ);
69	chuckv	1538
70	gezelter	1539	AtomType* getAtomTypeI(int whichAtomI);
71			AtomType* getAtomTypeJ(int whichAtomJ);
72	chuckv	1538
73	gezelter	1544	private:
74			SnapshotManager* sman_;
75			#ifdef IS_MPI
76			Communicator<Row, int>* AtomCommIntI;
77	gezelter	1540	Communicator<Row, RealType>* AtomCommRealI;
78			Communicator<Row, Vector3d>* AtomCommVectorI;
79			Communicator<Row, Mat3x3d>* AtomCommMatrixI;
80	chuckv	1538
81	gezelter	1544	Communicator<Column, int>* AtomCommIntJ;
82	gezelter	1540	Communicator<Column, RealType>* AtomCommRealJ;
83			Communicator<Column, Vector3d>* AtomCommVectorJ;
84			Communicator<Column, Mat3x3d>* AtomCommMatrixJ;
85	chuckv	1538
86	gezelter	1544	Communicator<Row, int>* cgCommIntI;
87	gezelter	1540	Communicator<Row, Vector3d>* cgCommVectorI;
88	gezelter	1544	Communicator<Column, int>* cgCommIntJ;
89	gezelter	1540	Communicator<Column, Vector3d>* cgCommVectorJ;
90	gezelter	1541
91			vector<vector<RealType> > pot_row;
92			vector<vector<RealType> > pot_col;
93	gezelter	1544	vector<int> identRow;
94			vector<int> identCol;
95
96			vector<int> AtomLocalToGlobal;
97			vector<int> AtomRowToGlobal;
98			vector<int> AtomColToGlobal;
99			vector<int> cgLocalToGlobal;
100			vector<int> cgRowToGlobal;
101			vector<int> cgColToGlobal;
102	gezelter	1539	#endif
103	gezelter	1544	vector<RealType> pot_local;
104	gezelter	1539	};
105	chuckv	1538
106	gezelter	1539	}
107	chuckv	1538	#endif
108