src/io/NonBondedInteractionsSectionParser.hpp

/*
 * Copyright (c) 2007 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_NONBONDEDINTERACTIONSSECTIONPARSER_HPP
#define IO_NONBONDEDINTERACTIONSSECTIONPARSER_HPP
#include <map>
#include "io/SectionParser.hpp"
#include "io/ForceFieldOptions.hpp"

namespace OpenMD {

  class NonBondedInteractionsSectionParser : public SectionParser {
  public:
    NonBondedInteractionsSectionParser(ForceFieldOptions& options);
            
  private:

    enum NonBondedInteractionTypeEnum{
      ShiftedMorse,
      LennardJones,
      RepulsiveMorse,
      MAW,
      Buckingham,
      RepulsivePower,
      Unknown
    };
            
    void parseLine(ForceField& ff, const std::string& line, int lineNo);
  
    NonBondedInteractionTypeEnum getNonBondedInteractionTypeEnum(const std::string& str);  
    
    std::map<std::string, NonBondedInteractionTypeEnum> stringToEnumMap_;   
    ForceFieldOptions& options_;
  };


} //namespace OpenMD

#endif


Revision:	1624
Committed:	Tue Sep 13 14:12:54 2011 UTC (13 years, 7 months ago) by gezelter
File size:	2999 byte(s)
Log Message:	Adding RepulsivePower interaction to the development branch
#	User	Rev	Content
1	gezelter	1501	/*
2			* Copyright (c) 2007 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. Redistributions of source code must retain the above copyright
10			* notice, this list of conditions and the following disclaimer.
11			*
12			* 2. Redistributions in binary form must reproduce the above copyright
13			* 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			*
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			*/
41
42			#ifndef IO_NONBONDEDINTERACTIONSSECTIONPARSER_HPP
43			#define IO_NONBONDEDINTERACTIONSSECTIONPARSER_HPP
44			#include <map>
45			#include "io/SectionParser.hpp"
46			#include "io/ForceFieldOptions.hpp"
47
48			namespace OpenMD {
49
50			class NonBondedInteractionsSectionParser : public SectionParser {
51			public:
52			NonBondedInteractionsSectionParser(ForceFieldOptions& options);
53
54			private:
55
56			enum NonBondedInteractionTypeEnum{
57			ShiftedMorse,
58			LennardJones,
59			RepulsiveMorse,
60			MAW,
61			Buckingham,
62	gezelter	1624	RepulsivePower,
63	gezelter	1501	Unknown
64			};
65
66			void parseLine(ForceField& ff, const std::string& line, int lineNo);
67
68			NonBondedInteractionTypeEnum getNonBondedInteractionTypeEnum(const std::string& str);
69
70			std::map<std::string, NonBondedInteractionTypeEnum> stringToEnumMap_;
71			ForceFieldOptions& options_;
72			};
73
74
75			} //namespace OpenMD
76
77			#endif
78
79