src/io/ZConsReader.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_ZCONSREADER_HPP
#define IO_ZCONSREADER_HPP

#include <fstream>
#include <string>
#include <vector>
#include "brains/SimInfo.hpp"
#include "constraints/ZconsStruct.hpp"
namespace OpenMD {
  
  
  /**
   * @class ZConsReader
   * @todo document
   */
  class ZConsReader{
  public:
    
    ZConsReader(SimInfo* info);
    ~ZConsReader();
    
    void readNextFrame();
    bool hasNextFrame();
    int getNZMols() {return allZmols_.size();}
    int getNFixedZmols() {return fixedZmolData_.size();}
    const std::vector<ZconsData>& getFixedZMolData() {return fixedZmolData_; }    
    RealType getCurTime() {return curTime_; }
    
  private:
    
    std::ifstream istream_;    
    SimInfo* info_;    
    std::vector<int> allZmols_;
    RealType curTime_;    
    std::vector<ZconsData> fixedZmolData_;
    const static int MAXBUFFERSIZE = 2000;    
  };
  
}
#endif
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/io/ZConsReader.hpp*
File size:	3037 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	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_ZCONSREADER_HPP
43			#define IO_ZCONSREADER_HPP
44	gezelter	2
45			#include <fstream>
46			#include <string>
47			#include <vector>
48	tim	3	#include "brains/SimInfo.hpp"
49	gezelter	246	#include "constraints/ZconsStruct.hpp"
50	gezelter	1390	namespace OpenMD {
51	gezelter	507
52
53			/**
54			* @class ZConsReader
55			* @todo document
56			*/
57			class ZConsReader{
58	gezelter	2	public:
59
60			ZConsReader(SimInfo* info);
61			~ZConsReader();
62
63			void readNextFrame();
64			bool hasNextFrame();
65	gezelter	246	int getNZMols() {return allZmols_.size();}
66			int getNFixedZmols() {return fixedZmolData_.size();}
67			const std::vector<ZconsData>& getFixedZMolData() {return fixedZmolData_; }
68	tim	963	RealType getCurTime() {return curTime_; }
69	gezelter	507
70	gezelter	2	private:
71	gezelter	246
72			std::ifstream istream_;
73			SimInfo* info_;
74			std::vector<int> allZmols_;
75	tim	963	RealType curTime_;
76	gezelter	246	std::vector<ZconsData> fixedZmolData_;
77			const static int MAXBUFFERSIZE = 2000;
78	gezelter	507	};
79
80	gezelter	246	}
81	gezelter	2	#endif