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"

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(EnergyUnitScaling, double);
    DeclareParameter(DistanceUnitScaling, double);
    DeclareParameter(AngleUnitScaling, double);
    DeclareParameter(TorsionAngleConvention, std::string);
    DeclareParameter(vdw14scale, double);
    DeclareParameter(electrostatic14scale, double);
    DeclareParameter(dielectric, double);
    
  public:
    ForceFieldOptions() {
      DefineOptionalParameter(Name, "Name");
      DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
      DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
      DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
      DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
      DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
      DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
      DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
      DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans");
      DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
    }
        
    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")));
      CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
      CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
    }
    
    bool setData(const std::string& keyword, const std::string& value) {
      bool result;
      ParamMap::iterator i =parameters_.find(keyword);
      if (i != parameters_.end()) {
        if(isType<int>(value)){
          int ival = lexi_cast<int>(value);
          result = i->second->setData(ival);
        }      
        else if (isType<double>(value)){
          double dval = lexi_cast<double>(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;
    }
    
  private:
    typedef std::map<std::string, ParameterBase*> ParamMap;
    ParamMap parameters_;                  
  };
  
}
#endif
Revision:	2487
Committed:	Mon Dec 5 22:23:57 2005 UTC (18 years, 7 months ago) by gezelter
File size:	5664 byte(s)
Log Message:	Adding handler for CLAY force field
#	Content
1	/*
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	#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
49	namespace oopse {
50
51	class ForceFieldOptions {
52	DeclareParameter(Name, std::string);
53	DeclareParameter(vdWtype, std::string);
54	DeclareParameter(DistanceMixingRule, std::string);
55	DeclareParameter(DistanceType, std::string);
56	DeclareParameter(EnergyMixingRule, std::string);
57	DeclareParameter(EnergyUnitScaling, double);
58	DeclareParameter(DistanceUnitScaling, double);
59	DeclareParameter(AngleUnitScaling, double);
60	DeclareParameter(TorsionAngleConvention, std::string);
61	DeclareParameter(vdw14scale, double);
62	DeclareParameter(electrostatic14scale, double);
63	DeclareParameter(dielectric, double);
64
65	public:
66	ForceFieldOptions() {
67	DefineOptionalParameter(Name, "Name");
68	DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
69	DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
70	DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
71	DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
72	DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
73	DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
74	DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
75	DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans");
76	DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
77	DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
78	DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
79	}
80
81	ForceFieldOptions(const ForceFieldOptions&);
82	ForceFieldOptions& operator = (const ForceFieldOptions&);
83
84	void validateOptions() {
85	CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
86	CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) \|\| isEqualIgnoreCase(std::string("geometric")));
87	CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) \|\| isEqualIgnoreCase(std::string("Rmin")));
88	CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) \|\| isEqualIgnoreCase(std::string("geometric")));
89	CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) \|\| isEqualIgnoreCase(std::string("0 is trans")));
90	}
91
92	bool setData(const std::string& keyword, const std::string& value) {
93	bool result;
94	ParamMap::iterator i =parameters_.find(keyword);
95	if (i != parameters_.end()) {
96	if(isType<int>(value)){
97	int ival = lexi_cast<int>(value);
98	result = i->second->setData(ival);
99	}
100	else if (isType<double>(value)){
101	double dval = lexi_cast<double>(value);
102	result = i->second->setData(dval);
103	} else{
104	result = i->second->setData(value);
105	}
106	} else {
107	sprintf(painCave.errMsg, "%s is an unrecognized keyword\n", keyword.c_str() );
108	painCave.isFatal = 0;
109	simError();
110	}
111
112	return result;
113	}
114
115	private:
116	typedef std::map<std::string, ParameterBase*> ParamMap;
117	ParamMap parameters_;
118	};
119
120	}
121	#endif