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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#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:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File size:	3104 byte(s)
Log Message:	Fixed a widespread typo in the license
#	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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43			#ifndef IO_ZCONSREADER_HPP
44			#define IO_ZCONSREADER_HPP
45	gezelter	2
46			#include <fstream>
47			#include <string>
48			#include <vector>
49	tim	3	#include "brains/SimInfo.hpp"
50	gezelter	246	#include "constraints/ZconsStruct.hpp"
51	gezelter	1390	namespace OpenMD {
52	gezelter	507
53
54			/**
55			* @class ZConsReader
56			* @todo document
57			*/
58			class ZConsReader{
59	gezelter	2	public:
60
61			ZConsReader(SimInfo* info);
62			~ZConsReader();
63
64			void readNextFrame();
65			bool hasNextFrame();
66	gezelter	246	int getNZMols() {return allZmols_.size();}
67			int getNFixedZmols() {return fixedZmolData_.size();}
68			const std::vector<ZconsData>& getFixedZMolData() {return fixedZmolData_; }
69	tim	963	RealType getCurTime() {return curTime_; }
70	gezelter	507
71	gezelter	2	private:
72	gezelter	246
73			std::ifstream istream_;
74			SimInfo* info_;
75			std::vector<int> allZmols_;
76	tim	963	RealType curTime_;
77	gezelter	246	std::vector<ZconsData> fixedZmolData_;
78			const static int MAXBUFFERSIZE = 2000;
79	gezelter	507	};
80
81	gezelter	246	}
82	gezelter	2	#endif