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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#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"

namespace OpenMD {

  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:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	2704 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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] Vardeman & Gezelter, in progress (2009).
40	gezelter	246	*/
41
42			#ifndef IO_ZCONSWRITER_HPP
43			#define IO_ZCONSWRITER_HPP
44	gezelter	2
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	246	#include <string>
53	gezelter	2
54	gezelter	246	#include "brains/SimInfo.hpp"
55			#include "constraints/ZconsStruct.hpp"
56	gezelter	2
57	gezelter	1390	namespace OpenMD {
58	gezelter	2
59	gezelter	507	class ZConsWriter {
60	gezelter	2
61	gezelter	507	public:
62			ZConsWriter(SimInfo* info, const std::string& filename);
63			~ZConsWriter();
64	gezelter	246
65	gezelter	507	void writeFZ(const std::list<ZconstraintMol>& fixedZmols);
66	gezelter	246
67	gezelter	507	private:
68			void writeZPos();
69	gezelter	246
70	gezelter	507	SimInfo* info_;
71			std::ofstream output_;
72	gezelter	246
73	gezelter	507	};
74	gezelter	2
75	gezelter	246	}
76	gezelter	2	#endif