applications/dynamicProps/SnapshotCentroid.cpp

/* Copyright (c) 2006 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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 *
 *
 *  snapshotCOM.cpp
 *
 *  Created by Charles F. Vardeman II on 05 Dec 2006.
 *  @author  Charles F. Vardeman II
 *  @version $Id: SnapshotCentroid.cpp,v 1.1 2006-12-06 01:05:43 chuckv Exp $
 *
 */


#include "applications/dynamicProps/SnapshotCentroid.hpp"
#include "io/DumpReader.hpp"


namespace oopse {

  SnapshotCentroid::SnapshotCentroid(SimInfo* info, std::string dumpFileName){
    
    DumpReader reader(info,dumpFileName);
    Vector3d vdrift;
    Vector3d com;

    info->update();

    int nFrames = reader.getNFrames();
    comVector_.reserve(nFrames);
    comVelVector_.reserve(nFrames);

    for (int istep = 0; istep < nFrames; istep++){
      reader.readFrame(istep);
      info->getComAll(com,vdrift);
      comVector_.push_back(com);
      comVelVector_.push_back(vdrift);
    }
    /* Make sure we don't have too many readers around */
  }

}
Revision:	3081
Committed:	Wed Dec 6 01:05:43 2006 UTC (17 years, 6 months ago) by chuckv
File size:	2937 byte(s)
Log Message:	Adding support for radial rcorr.
#	Content
1	/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
2	*
3	* The University of Notre Dame grants you ("Licensee") a
4	* non-exclusive, royalty free, license to use, modify and
5	* redistribute this software in source and binary code form, provided
6	* that the following conditions are met:
7	*
8	* 1. Acknowledgement of the program authors must be made in any
9	* publication of scientific results based in part on use of the
10	* program. An acceptable form of acknowledgement is citation of
11	* the article in which the program was described (Matthew
12	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
13	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
14	* Parallel Simulation Engine for Molecular Dynamics,"
15	* J. Comput. Chem. 26, pp. 252-271 (2005))
16	*
17	* 2. Redistributions of source code must retain the above copyright
18	* notice, this list of conditions and the following disclaimer.
19	*
20	* 3. Redistributions in binary form must reproduce the above copyright
21	* notice, this list of conditions and the following disclaimer in the
22	* documentation and/or other materials provided with the
23	* distribution.
24	*
25	* This software is provided "AS IS," without a warranty of any
26	* kind. All express or implied conditions, representations and
27	* warranties, including any implied warranty of merchantability,
28	* fitness for a particular purpose or non-infringement, are hereby
29	* excluded. The University of Notre Dame and its licensors shall not
30	* be liable for any damages suffered by licensee as a result of
31	* using, modifying or distributing the software or its
32	* derivatives. In no event will the University of Notre Dame or its
33	* licensors be liable for any lost revenue, profit or data, or for
34	* direct, indirect, special, consequential, incidental or punitive
35	* damages, however caused and regardless of the theory of liability,
36	* arising out of the use of or inability to use software, even if the
37	* University of Notre Dame has been advised of the possibility of
38	* such damages.
39	*
40	*
41	* snapshotCOM.cpp
42	*
43	* Created by Charles F. Vardeman II on 05 Dec 2006.
44	* @author Charles F. Vardeman II
45	* @version $Id: SnapshotCentroid.cpp,v 1.1 2006-12-06 01:05:43 chuckv Exp $
46	*
47	*/
48
49
50	#include "applications/dynamicProps/SnapshotCentroid.hpp"
51	#include "io/DumpReader.hpp"
52
53
54	namespace oopse {
55
56	SnapshotCentroid::SnapshotCentroid(SimInfo* info, std::string dumpFileName){
57
58	DumpReader reader(info,dumpFileName);
59	Vector3d vdrift;
60	Vector3d com;
61
62	info->update();
63
64	int nFrames = reader.getNFrames();
65	comVector_.reserve(nFrames);
66	comVelVector_.reserve(nFrames);
67
68	for (int istep = 0; istep < nFrames; istep++){
69	reader.readFrame(istep);
70	info->getComAll(com,vdrift);
71	comVector_.push_back(com);
72	comVelVector_.push_back(vdrift);
73	}
74	/* Make sure we don't have too many readers around */
75	}
76
77	}