src/io/ZConsWriter.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. 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.
 */
 
#ifndef IO_ZCONSWRITER_HPP
#define IO_ZCONSWRITER_HPP

#define _LARGEFILE_SOURCE64
# ifndef _FILE_OFFSET_BITS
#   define _FILE_OFFSET_BITS 64
# endif

#include <iostream>
#include <fstream>
#include <string>

#include "brains/SimInfo.hpp"
#include "constraints/ZconsStruct.hpp"

#ifdef IS_MPI
#include <mpi.h>
#endif

namespace oopse {

  class ZConsWriter {

  public:
    ZConsWriter(SimInfo* info, const std::string& filename);
    ~ZConsWriter();  

    void writeFZ(const std::list<ZconstraintMol>& fixedZmols);
          
  private:
    void writeZPos();

    SimInfo* info_;
    std::ofstream output_;

  };

}
#endif
Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	2701 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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. 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
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			#ifndef IO_ZCONSWRITER_HPP
43			#define IO_ZCONSWRITER_HPP
44	gezelter	1490
45			#define _LARGEFILE_SOURCE64
46			# ifndef _FILE_OFFSET_BITS
47			# define _FILE_OFFSET_BITS 64
48			# endif
49
50			#include <iostream>
51			#include <fstream>
52	gezelter	1930	#include <string>
53	gezelter	1490
54	gezelter	1930	#include "brains/SimInfo.hpp"
55			#include "constraints/ZconsStruct.hpp"
56	gezelter	1490
57			#ifdef IS_MPI
58			#include <mpi.h>
59			#endif
60
61	gezelter	1930	namespace oopse {
62	gezelter	1490
63	gezelter	2204	class ZConsWriter {
64	gezelter	1490
65	gezelter	2204	public:
66			ZConsWriter(SimInfo* info, const std::string& filename);
67			~ZConsWriter();
68	gezelter	1930
69	gezelter	2204	void writeFZ(const std::list<ZconstraintMol>& fixedZmols);
70	gezelter	1930
71	gezelter	2204	private:
72			void writeZPos();
73	gezelter	1930
74	gezelter	2204	SimInfo* info_;
75			std::ofstream output_;
76	gezelter	1930
77	gezelter	2204	};
78	gezelter	1490
79	gezelter	1930	}
80	gezelter	1490	#endif