src/io/RestReader.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_RESTREADER_HPP
#define IO_RESTREADER_HPP

#define _LARGEFILE_SOURCE64
#ifndef _FILE_OFFSET_BITS
#define _FILE_OFFSET_BITS 64
#endif
#include <iostream>
#include <fstream>
#include <string>
#include <stdio.h>
#include <stdlib.h>
#include <unistd.h>
#include <sys/types.h>
#include <sys/stat.h>

#include "brains/SimInfo.hpp"
#include "primitives/StuntDouble.hpp"

namespace oopse {
    

  /**
   * @class RestReader RestReader.hpp "io/RestReader.hpp"
   * @for extra file reading when using thermodynamic integration
   */
  class RestReader {
    
  public:
    RestReader( SimInfo* theInfo );
    ~RestReader();
    
    void readIdealCrystal();
    void readZangle();
    void zeroZangle();
    
  private:
    char* parseIdealLine(char* readLine, StuntDouble* sd);
    std::string angFile;
    std::string idealName;
    std::istream* inIdealFile;
    std::istream* inAngFile;

    RealType angleTransfer;
    SimInfo *info_;
  };

} //end namespace oopse
#endif
Revision:	996
Committed:	Wed Jun 28 14:35:14 2006 UTC (18 years, 10 months ago) by chrisfen
Original Path:	*trunk/src/io/RestReader.hpp*
File size:	3052 byte(s)
Log Message:	more efficient file reading for thermodynamic integration, and fixed some formatting
#	User	Rev	Content
1	gezelter	507	/*
2	chrisfen	417	* 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			#ifndef IO_RESTREADER_HPP
42			#define IO_RESTREADER_HPP
43
44			#define _LARGEFILE_SOURCE64
45			#ifndef _FILE_OFFSET_BITS
46			#define _FILE_OFFSET_BITS 64
47			#endif
48			#include <iostream>
49			#include <fstream>
50			#include <string>
51			#include <stdio.h>
52			#include <stdlib.h>
53			#include <unistd.h>
54			#include <sys/types.h>
55			#include <sys/stat.h>
56
57			#include "brains/SimInfo.hpp"
58			#include "primitives/StuntDouble.hpp"
59
60			namespace oopse {
61
62
63			/**
64			* @class RestReader RestReader.hpp "io/RestReader.hpp"
65			* @for extra file reading when using thermodynamic integration
66			*/
67			class RestReader {
68
69			public:
70			RestReader( SimInfo* theInfo );
71			~RestReader();
72
73			void readIdealCrystal();
74			void readZangle();
75			void zeroZangle();
76
77			private:
78			char* parseIdealLine(char* readLine, StuntDouble* sd);
79	chrisfen	996	std::string angFile;
80			std::string idealName;
81			std::istream* inIdealFile;
82			std::istream* inAngFile;
83
84	tim	963	RealType angleTransfer;
85	chrisfen	417	SimInfo *info_;
86			};
87
88			} //end namespace oopse
89	gezelter	507	#endif