src/io/ForceFieldOptions.cpp

/*
 * 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.
 */
#define __C
#include "io/ForceFieldOptions.hpp"

namespace oopse {

    ForceFieldOptions::ForceFieldOptions() {
      DefineOptionalParameter(Name, "Name");
      DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
      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);
      DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
      DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
    }


  void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
    
    fortranForceOptions.vdw14scale = this->getvdw14scale();
    fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
    fortranForceOptions.GayBerneMu = this->getGayBerneMu();
    fortranForceOptions.GayBerneNu = this->getGayBerneNu();

    std::cout << "GBM = " <<  fortranForceOptions.GayBerneMu << " GBN = " << fortranForceOptions.GayBerneNu  << std::endl;

    std::string DistanceMix = this->getDistanceMixingRule();
    toUpper(DistanceMix);
    if(DistanceMix == "ARITHMETIC"){
      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
    }else if(DistanceMix == "GEOMETRIC"){
      fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
    }else if(DistanceMix == "CUBIC"){
      fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
    }else{
      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
    }
    std::string EnergyMix = this->getEnergyMixingRule();  
    toUpper(EnergyMix);
    if(EnergyMix == "ARITHMETIC"){
      fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
    }else if(EnergyMix == "GEOMETRIC"){
      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
    }else if(EnergyMix == "HHG"){
      fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
    }else{
      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
    }


  }

}
Revision:	983
Committed:	Tue Jun 6 17:43:28 2006 UTC (18 years, 10 months ago) by gezelter
Original Path:	*trunk/src/io/ForceFieldOptions.cpp*
File size:	4931 byte(s)
Log Message:	testing GB, removing CM drift in Langevin Dynamics, fixing a memory leak, adding a visitor
#	User	Rev	Content
1	gezelter	805	/*
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	chuckv	820	#define __C
42	gezelter	805	#include "io/ForceFieldOptions.hpp"
43	chuckv	822
44	gezelter	805	namespace oopse {
45
46			ForceFieldOptions::ForceFieldOptions() {
47	tim	789	DefineOptionalParameter(Name, "Name");
48	chuckv	834	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
49	tim	789	DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
50			DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
51			DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
52			DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
53			DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
54			DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
55			DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
56	tim	850	DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
57	tim	789	DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
58	gezelter	981	DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
59	tim	789	DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
60	gezelter	981	DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
61			DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
62	tim	789	}
63	gezelter	805
64	chuckv	820
65	chuckv	822	void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
66	chuckv	820
67			fortranForceOptions.vdw14scale = this->getvdw14scale();
68	chuckv	822	fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
69	gezelter	983	fortranForceOptions.GayBerneMu = this->getGayBerneMu();
70			fortranForceOptions.GayBerneNu = this->getGayBerneNu();
71	chuckv	820
72	gezelter	983	std::cout << "GBM = " << fortranForceOptions.GayBerneMu << " GBN = " << fortranForceOptions.GayBerneNu << std::endl;
73
74	chuckv	822	std::string DistanceMix = this->getDistanceMixingRule();
75			toUpper(DistanceMix);
76			if(DistanceMix == "ARITHMETIC"){
77			fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
78			}else if(DistanceMix == "GEOMETRIC"){
79			fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
80	gezelter	981	}else if(DistanceMix == "CUBIC"){
81			fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
82	chuckv	822	}else{
83			fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
84			}
85			std::string EnergyMix = this->getEnergyMixingRule();
86			toUpper(EnergyMix);
87			if(EnergyMix == "ARITHMETIC"){
88			fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
89			}else if(EnergyMix == "GEOMETRIC"){
90			fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
91	gezelter	981	}else if(EnergyMix == "HHG"){
92			fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
93	chuckv	822	}else{
94			fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
95			}
96
97
98	chuckv	820	}
99
100	gezelter	805	}