src/io/TorsionTypesSectionParser.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_TORSIONTYPESSECTIONPARSER_HPP
#define IO_TORSIONTYPESSECTIONPARSER_HPP
#include <map>
#include "io/SectionParser.hpp"
namespace oopse {

  /**
   * @class TorsionTypesSectionParser TorsionTypesSectionParser.hpp "io/TorsionTypesSectionParser.hpp"
   */
  class TorsionTypesSectionParser : public SectionParser {
  public:

            
    TorsionTypesSectionParser();
  private:


    enum TorsionTypeEnum{
      ttGhostTorsion,
      ttCubic,
      ttQuartic,
      ttPolynomial,
      ttCharmm,
      ttUnknown
    };

    TorsionTypeEnum getTorsionTypeEnum(const std::string& str);     
            
    void parseLine(ForceField& ff, const std::string& line, int lineNo);
            

    std::map<std::string, TorsionTypeEnum> stringToEnumMap_;
  };


} //namespace oopse

#endif //IO_TORSIONTYPESSECTIONPARSER_HPP


Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	2912 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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
42			#ifndef IO_TORSIONTYPESSECTIONPARSER_HPP
43			#define IO_TORSIONTYPESSECTIONPARSER_HPP
44			#include <map>
45			#include "io/SectionParser.hpp"
46			namespace oopse {
47
48	gezelter	2204	/**
49			* @class TorsionTypesSectionParser TorsionTypesSectionParser.hpp "io/TorsionTypesSectionParser.hpp"
50			*/
51			class TorsionTypesSectionParser : public SectionParser {
52			public:
53	gezelter	1930
54
55	gezelter	2204	TorsionTypesSectionParser();
56			private:
57	gezelter	1930
58
59	gezelter	2204	enum TorsionTypeEnum{
60			ttGhostTorsion,
61			ttCubic,
62			ttQuartic,
63			ttPolynomial,
64			ttCharmm,
65			ttUnknown
66			};
67	gezelter	1930
68	gezelter	2204	TorsionTypeEnum getTorsionTypeEnum(const std::string& str);
69	gezelter	1930
70	gezelter	2204	void parseLine(ForceField& ff, const std::string& line, int lineNo);
71	gezelter	1930
72
73	gezelter	2204	std::map<std::string, TorsionTypeEnum> stringToEnumMap_;
74			};
75	gezelter	1930
76
77			} //namespace oopse
78
79			#endif //IO_TORSIONTYPESSECTIONPARSER_HPP
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