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root/OpenMD/trunk/src/io/ZConsWriter.hpp

Comparing trunk/src/io/ZConsWriter.hpp (file contents):
Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 1 | Line 1
1	<	#ifndef __ZCONSWRITER_H__
2	<	#define __ZCONSWRITER_H__
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, 234107 (2008).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	>	*/
42	>
43	>	#ifndef IO_ZCONSWRITER_HPP
44	>	#define IO_ZCONSWRITER_HPP
45
46		#define _LARGEFILE_SOURCE64
47		# ifndef _FILE_OFFSET_BITS
#	Line 8 | Line 50
50
51		#include <iostream>
52		#include <fstream>
53	+	#include <string>
54
55	<	#include "GenericData.hpp"
55	>	#include "brains/SimInfo.hpp"
56	>	#include "constraints/ZconsStruct.hpp"
57
58	<	#ifdef IS_MPI
15	<	#include <mpi.h>
16	<	#include "mpiSimulation.hpp"
17	<	#endif
58	>	namespace OpenMD {
59
60	<	using namespace std;
60	>	class ZConsWriter {
61
62	<	class ZConsWriter {
62	>	public:
63	>	ZConsWriter(SimInfo* info, const std::string& filename);
64	>	~ZConsWriter();
65
66	<	public:
67	<	ZConsWriter(const char* filename, vector<ZConsParaItem>* thePara);
68	<	~ZConsWriter();
69	<
27	<	void writeFZ(double time, int num, int* index, double* fz, double* curZPos, double* zpos);
28	<
29	<	private:
30	<	void writeZPos();
31	<	ofstream output;
32	<	vector<ZConsParaItem>* parameters;
33	<	};
66	>	void writeFZ(const std::list<ZconstraintMol>& fixedZmols);
67	>
68	>	private:
69	>	void writeZPos();
70
71	+	SimInfo* info_;
72	+	std::ofstream output_;
73	+
74	+	};
75	+
76	+	}
77		#endif

Comparing trunk/src/io/ZConsWriter.hpp (property svn:keywords):
Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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