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

using namespace std;
namespace OpenMD {
  
  class ForceDecomposition : public Decomposition {
  public:
    ForceDecomposition(Snapshot* sman);
    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);   

#ifdef IS_MPI
    
    Communicator<Row, RealType>* AtomCommRealI; 
    Communicator<Row, Vector3d>* AtomCommVectorI; 
    Communicator<Row, Mat3x3d>*  AtomCommMatrixI; 

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

    Communicator<Row, Vector3d>* cgCommVectorI; 
    Communicator<Column, Vector3d>* cgCommVectorJ; 

  private:
    vector<vector<RealType> > pot_row;
    vector<vector<RealType> > pot_col;
    vector<vector<RealType> > pot_local;
#endif
  };

}
#endif

Revision:	1541
Committed:	Fri Feb 4 20:04:56 2011 UTC (14 years, 2 months ago) by gezelter
Original Path:	*branches/development/src/parallel/ForceDecomposition.hpp*
File size:	3467 byte(s)
Log Message:	working on communicators
#	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 "Parallel/Communicator.hpp"
47			#include "math/SquareMatrix3.hpp"
48	chuckv	1538
49	gezelter	1541	using namespace std;
50	gezelter	1539	namespace OpenMD {
51	chuckv	1538
52	gezelter	1539	class ForceDecomposition : public Decomposition {
53			public:
54			ForceDecomposition(Snapshot* sman);
55			void distributeInitialData();
56			void distributeData();
57			void collectIntermediateData();
58			void distributeIntermediateData();
59			void collectData();
60	chuckv	1538
61	gezelter	1539	unsigned int getNcutoffGroupsI();
62			unsigned int getNcutoffGroupsJ();
63	chuckv	1538
64	gezelter	1539	vector<int> getAtomsInGroupI(int whichCGI);
65			vector<int> getAtomsInGroupJ(int whichCGJ);
66	chuckv	1538
67	gezelter	1539	AtomType* getAtomTypeI(int whichAtomI);
68			AtomType* getAtomTypeJ(int whichAtomJ);
69	chuckv	1538
70	gezelter	1539	#ifdef IS_MPI
71
72	gezelter	1540	Communicator<Row, RealType>* AtomCommRealI;
73			Communicator<Row, Vector3d>* AtomCommVectorI;
74			Communicator<Row, Mat3x3d>* AtomCommMatrixI;
75	chuckv	1538
76	gezelter	1540	Communicator<Column, RealType>* AtomCommRealJ;
77			Communicator<Column, Vector3d>* AtomCommVectorJ;
78			Communicator<Column, Mat3x3d>* AtomCommMatrixJ;
79	chuckv	1538
80	gezelter	1540	Communicator<Row, Vector3d>* cgCommVectorI;
81			Communicator<Column, Vector3d>* cgCommVectorJ;
82	gezelter	1541
83			private:
84			vector<vector<RealType> > pot_row;
85			vector<vector<RealType> > pot_col;
86			vector<vector<RealType> > pot_local;
87	gezelter	1539	#endif
88			};
89	chuckv	1538
90	gezelter	1539	}
91	chuckv	1538	#endif
92