src/io/ForceFieldOptions.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_FORCEFIELDOPTIONS_HPP
#define IO_FORCEFIELDOPTIONS_HPP
#include "utils/simError.h"
#include "utils/ParameterManager.hpp"
#include "utils/StringUtils.hpp"
#include "io/ParamConstraint.hpp"
#define __C
#include "UseTheForce/fForceOptions.h"

namespace oopse {
  
  class ForceFieldOptions {
    DeclareParameter(Name, std::string);
    DeclareParameter(vdWtype, std::string);
    DeclareParameter(DistanceMixingRule, std::string);
    DeclareParameter(DistanceType, std::string);
    DeclareParameter(EnergyMixingRule, std::string);
    DeclareParameter(CutoffPolicy, std::string);
    DeclareParameter(EnergyUnitScaling, RealType);
    DeclareParameter(DistanceUnitScaling, RealType);
    DeclareParameter(AngleUnitScaling, RealType);
    DeclareParameter(TorsionAngleConvention, std::string);
    DeclareParameter(vdw14scale, RealType);
    DeclareParameter(electrostatic14scale, RealType);
    DeclareParameter(GayBerneMu, RealType);
    DeclareParameter(GayBerneNu, RealType);
    
  public:
    ForceFieldOptions();
    ForceFieldOptions(const ForceFieldOptions&);
    ForceFieldOptions& operator = (const ForceFieldOptions&);
    
    void validateOptions() {
      CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
      CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
      CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
      CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
   }
    
    bool setData(const std::string& keyword, const std::string& value) {
      bool result;
      ParamMap::iterator i =parameters_.find(keyword);
      if (i != parameters_.end()) {
        if(isInteger(value)){
          int ival = lexi_cast<int>(value);
          result = i->second->setData(ival);
        }      
        else if (isType<RealType>(value)){
          RealType dval = lexi_cast<RealType>(value);
          result = i->second->setData(dval);
        } else{
          result = i->second->setData(value);
        }
      } else {
        sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
        painCave.isFatal = 0;
        simError();        
      }
      
      return result;
    }

    void makeFortranOptions(ForceOptions & fortranForceOptions);
  private:
    typedef std::map<std::string, ParameterBase*> ParamMap;
    ParamMap parameters_;                  
  };
  
}
#endif
Revision:	3020
Committed:	Fri Sep 22 22:19:59 2006 UTC (17 years, 9 months ago) by chrisfen
File size:	5052 byte(s)
Log Message:	refined the reaction field dielectric passing
#	User	Rev	Content
1	tim	2449	/*
2			* 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	gezelter	2487	#ifndef IO_FORCEFIELDOPTIONS_HPP
43			#define IO_FORCEFIELDOPTIONS_HPP
44			#include "utils/simError.h"
45			#include "utils/ParameterManager.hpp"
46			#include "utils/StringUtils.hpp"
47			#include "io/ParamConstraint.hpp"
48	chuckv	2521	#define __C
49			#include "UseTheForce/fForceOptions.h"
50	gezelter	2487
51			namespace oopse {
52
53			class ForceFieldOptions {
54			DeclareParameter(Name, std::string);
55			DeclareParameter(vdWtype, std::string);
56			DeclareParameter(DistanceMixingRule, std::string);
57			DeclareParameter(DistanceType, std::string);
58			DeclareParameter(EnergyMixingRule, std::string);
59	chuckv	2533	DeclareParameter(CutoffPolicy, std::string);
60	tim	2759	DeclareParameter(EnergyUnitScaling, RealType);
61			DeclareParameter(DistanceUnitScaling, RealType);
62			DeclareParameter(AngleUnitScaling, RealType);
63	gezelter	2487	DeclareParameter(TorsionAngleConvention, std::string);
64	tim	2759	DeclareParameter(vdw14scale, RealType);
65			DeclareParameter(electrostatic14scale, RealType);
66	gezelter	2787	DeclareParameter(GayBerneMu, RealType);
67			DeclareParameter(GayBerneNu, RealType);
68	gezelter	2487
69			public:
70	tim	2488	ForceFieldOptions();
71	gezelter	2487	ForceFieldOptions(const ForceFieldOptions&);
72			ForceFieldOptions& operator = (const ForceFieldOptions&);
73
74			void validateOptions() {
75			CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
76	gezelter	2787	CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) \|\| isEqualIgnoreCase(std::string("geometric")) \|\| isEqualIgnoreCase(std::string("cubic")));
77	gezelter	2487	CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) \|\| isEqualIgnoreCase(std::string("Rmin")));
78	gezelter	2787	CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) \|\| isEqualIgnoreCase(std::string("geometric")) \|\| isEqualIgnoreCase(std::string("hhg")));
79	gezelter	2487	CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) \|\| isEqualIgnoreCase(std::string("0 is trans")));
80	chuckv	2533	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) \|\| isEqualIgnoreCase(std::string("MAX")) \|\| isEqualIgnoreCase(std::string("TRADITIONAL")));
81			}
82	gezelter	2487
83			bool setData(const std::string& keyword, const std::string& value) {
84			bool result;
85			ParamMap::iterator i =parameters_.find(keyword);
86			if (i != parameters_.end()) {
87	tim	2537	if(isInteger(value)){
88	gezelter	2487	int ival = lexi_cast<int>(value);
89			result = i->second->setData(ival);
90			}
91	tim	2759	else if (isType<RealType>(value)){
92			RealType dval = lexi_cast<RealType>(value);
93	gezelter	2487	result = i->second->setData(dval);
94			} else{
95			result = i->second->setData(value);
96			}
97			} else {
98			sprintf(painCave.errMsg, "%s is an unrecognized keyword\n", keyword.c_str() );
99			painCave.isFatal = 0;
100			simError();
101			}
102
103			return result;
104			}
105	chuckv	2521
106			void makeFortranOptions(ForceOptions & fortranForceOptions);
107	gezelter	2487	private:
108			typedef std::map<std::string, ParameterBase*> ParamMap;
109			ParamMap parameters_;
110			};
111
112			}
113			#endif