src/parallel/ForceDecomposition.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
File size:	3990 byte(s)
Log Message:	More modifications for paralllel rewrite
#	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_FORCEDECOMPOSITION_HPP
43	#define PARALLEL_FORCEDECOMPOSITION_HPP
44
45	#include "Parallel/Decomposition.hpp"
46	#include "math/SquareMatrix3.hpp"
47
48	#ifdef IS_MPI
49	#include "Parallel/Communicator.hpp"
50	#endif
51
52	using namespace std;
53	namespace OpenMD {
54
55	class ForceDecomposition : public Decomposition {
56	public:
57	ForceDecomposition(SimInfo* info) : Decomposition(info) {sman_ = info_->getSnapshotManager();}
58	void distributeInitialData();
59	void distributeData();
60	void collectIntermediateData();
61	void distributeIntermediateData();
62	void collectData();
63
64	unsigned int getNcutoffGroupsI();
65	unsigned int getNcutoffGroupsJ();
66
67	vector<int> getAtomsInGroupI(int whichCGI);
68	vector<int> getAtomsInGroupJ(int whichCGJ);
69
70	AtomType* getAtomTypeI(int whichAtomI);
71	AtomType* getAtomTypeJ(int whichAtomJ);
72
73	private:
74	SnapshotManager* sman_;
75	#ifdef IS_MPI
76	Communicator<Row, int>* AtomCommIntI;
77	Communicator<Row, RealType>* AtomCommRealI;
78	Communicator<Row, Vector3d>* AtomCommVectorI;
79	Communicator<Row, Mat3x3d>* AtomCommMatrixI;
80
81	Communicator<Column, int>* AtomCommIntJ;
82	Communicator<Column, RealType>* AtomCommRealJ;
83	Communicator<Column, Vector3d>* AtomCommVectorJ;
84	Communicator<Column, Mat3x3d>* AtomCommMatrixJ;
85
86	Communicator<Row, int>* cgCommIntI;
87	Communicator<Row, Vector3d>* cgCommVectorI;
88	Communicator<Column, int>* cgCommIntJ;
89	Communicator<Column, Vector3d>* cgCommVectorJ;
90
91	vector<vector<RealType> > pot_row;
92	vector<vector<RealType> > pot_col;
93	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	#endif
103	vector<RealType> pot_local;
104	};
105
106	}
107	#endif
108