applications/dynamicProps/SnapshotCentroid.hpp

/* 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.
 *
 *
 *  SnapshotCentroid.hpp
 *
 *  Purpose: Calculates center of mass oan center of velocity
 *  for each frame in trajectory.
 *
 *
 *
 *
 *  Created by Charles F. Vardeman II on 05 Dec 2006.
 *  @author  Charles F. Vardeman II
 *  @version $Id: SnapshotCentroid.hpp,v 1.1 2006-12-06 01:05:43 chuckv Exp $
 *
 */

#ifndef APPLICATIONS_DYNAMICPROPS_SNAPSHOTCENTROID_HPP
#define APPLICATIONS_DYNAMICPROPS_SNAPSHOTCENTROID_HPP

#include <string>

#include "brains/SimInfo.hpp"
#include "math/Vector3.hpp"


namespace oopse{
  class SnapshotCentroid{
  public:
    SnapshotCentroid(SimInfo* info, std::string dumpFileName);
    
    Vector3d getFrameCOM(int frame){return comVector_[frame];}
    Vector3d getFrameCOV(int frame){return comVelVector_[frame];}

  private:
    std::vector<Vector3d> comVector_;
    std::vector<Vector3d> comVelVector_;
  };
}
#endif /* APPLICATIONS_DYNAMICPROPS_SNAPSHOTCOM_HPP */
Revision:	3081
Committed:	Wed Dec 6 01:05:43 2006 UTC (17 years, 9 months ago) by chuckv
File size:	2978 byte(s)
Log Message:	Adding support for radial rcorr.
#	User	Rev	Content
1	chuckv	3081	/* 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			* SnapshotCentroid.hpp
42			*
43			* Purpose: Calculates center of mass oan center of velocity
44			* for each frame in trajectory.
45			*
46			*
47			*
48			*
49			* Created by Charles F. Vardeman II on 05 Dec 2006.
50			* @author Charles F. Vardeman II
51			* @version $Id: SnapshotCentroid.hpp,v 1.1 2006-12-06 01:05:43 chuckv Exp $
52			*
53			*/
54
55			#ifndef APPLICATIONS_DYNAMICPROPS_SNAPSHOTCENTROID_HPP
56			#define APPLICATIONS_DYNAMICPROPS_SNAPSHOTCENTROID_HPP
57
58			#include <string>
59
60			#include "brains/SimInfo.hpp"
61			#include "math/Vector3.hpp"
62
63
64			namespace oopse{
65			class SnapshotCentroid{
66			public:
67			SnapshotCentroid(SimInfo* info, std::string dumpFileName);
68
69			Vector3d getFrameCOM(int frame){return comVector_[frame];}
70			Vector3d getFrameCOV(int frame){return comVelVector_[frame];}
71
72			private:
73			std::vector<Vector3d> comVector_;
74			std::vector<Vector3d> comVelVector_;
75			};
76			}
77			#endif /* APPLICATIONS_DYNAMICPROPS_SNAPSHOTCOM_HPP */