src/io/RestWriter.hpp

/*
 * Copyright (c) 2009 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef IO_RESTWRITER_HPP
#define IO_RESTWRITER_HPP

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

#include <iostream>
#include <fstream>
#include <string>
#include <map>
#include <vector>

#include "brains/SimInfo.hpp"
#include "restraints/Restraint.hpp"

namespace OpenMD {

  class RestWriter{
    
  public:
    RestWriter(SimInfo* info, const std::string& filename, std::vector<Restraint*> restraints);
    ~RestWriter();

    void writeRest(std::vector<std::map<int, Restraint::RealPair> > restInfo);

    void writeClosing(std::ostream& os);
    
  private:    
    SimInfo* info_;
    std::ostream *output_;
    bool createRestFile_;
  };

}
#endif
Revision:	1782
Committed:	Wed Aug 22 02:28:28 2012 UTC (13 years, 2 months ago) by gezelter
File size:	2890 byte(s)
Log Message:	MERGE OpenMD development branch 1465:1781 into trunk
#	User	Rev	Content
1	gezelter	507	/*
2	cli2	1360	* Copyright (c) 2009 The University of Notre Dame. All Rights Reserved.
3	chrisfen	417	*
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	chrisfen	417	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	chrisfen	417	* 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	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	chrisfen	417	*/
42
43			#ifndef IO_RESTWRITER_HPP
44			#define IO_RESTWRITER_HPP
45
46			#define _LARGEFILE_SOURCE64
47			# ifndef _FILE_OFFSET_BITS
48			# define _FILE_OFFSET_BITS 64
49			# endif
50
51			#include <iostream>
52			#include <fstream>
53			#include <string>
54	cli2	1360	#include <map>
55	chrisfen	993	#include <vector>
56	chrisfen	417
57			#include "brains/SimInfo.hpp"
58	cli2	1360	#include "restraints/Restraint.hpp"
59	chrisfen	417
60	gezelter	1390	namespace OpenMD {
61	chrisfen	417
62			class RestWriter{
63
64	gezelter	507	public:
65	cli2	1360	RestWriter(SimInfo* info, const std::string& filename, std::vector<Restraint*> restraints);
66	chrisfen	417	~RestWriter();
67	cli2	1360
68			void writeRest(std::vector<std::map<int, Restraint::RealPair> > restInfo);
69	cli2	1407
70			void writeClosing(std::ostream& os);
71	chrisfen	417
72	cli2	1360	private:
73	chrisfen	417	SimInfo* info_;
74	cli2	1407	std::ostream *output_;
75			bool createRestFile_;
76	chrisfen	417	};
77
78			}
79			#endif