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root/OpenMD/trunk/src/applications/staticProps/BondAngleDistribution.cpp

Comparing trunk/src/applications/staticProps/BondAngleDistribution.cpp (file contents):
Revision 1180 by chuckv, Mon Sep 17 20:05:51 2007 UTC vs.
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
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.
#	Line 38 | Line 29
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31		*
32	<	*  BondAngleDistribution.cpp
33	<	*  OOPSE-4
34	<	*
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] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41		*  Created by J. Daniel Gezelter on 07/27/07.
42		*  @author  J. Daniel Gezelter
43	<	*  @version $Id: BondAngleDistribution.cpp,v 1.1 2007-09-17 20:05:51 chuckv Exp $
43	>	*  @version $Id$
44		*
45		*/
46
#	Line 53 | Line 50
50		#include "primitives/Molecule.hpp"
51		#include "utils/NumericConstant.hpp"
52
53	<	namespace oopse {
53	>	namespace OpenMD {
54
55		BondAngleDistribution::BondAngleDistribution(SimInfo* info,
56		const std::string& filename,
#	Line 84 | Line 81 | namespace oopse {
81		histogram_.clear();
82		}
83
84	<	void BondAngleDistribution::initalizeHistogram() {
84	>	void BondAngleDistribution::initializeHistogram() {
85		for (int bin = 0; bin < nBins_; bin++) {
86		histogram_[bin] = 0;
87		}
#	Line 102 | Line 99 | namespace oopse {
99		Vector3d vec;
100		std::vector<Vector3d> bondvec;
101		std::vector<RealType> bonddist;
102	<	RealType costheta;
103	<	RealType r;
104	<	RealType dist;
102	>	RealType r;
103	>	int nBonds;
104	>	int i;
105
109	–	int nBonds;
110	–
111	–	int i, j;
112	–
106		DumpReader reader(info_, dumpFilename_);
107		int nFrames = reader.getNFrames();
108		frameCounter_ = 0;

Comparing trunk/src/applications/staticProps/BondAngleDistribution.cpp (property svn:keywords):
Revision 1180 by chuckv, Mon Sep 17 20:05:51 2007 UTC vs.
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 UTC

#	Line 0 | Line 1
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