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();

    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:	2787
Committed:	Mon Jun 5 18:24:45 2006 UTC (18 years, 10 months ago) by gezelter
File size:	4687 byte(s)
Log Message:	Massive changes for GB code with multiple ellipsoid types (a la Cleaver's paper). Also, changes in hydrodynamics code to make HydroProp a somewhat smarter class (rather than just a struct).
#	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	#define __C
42	#include "io/ForceFieldOptions.hpp"
43
44	namespace oopse {
45
46	ForceFieldOptions::ForceFieldOptions() {
47	DefineOptionalParameter(Name, "Name");
48	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
49	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	DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
57	DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
58	DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
59	DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
60	DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
61	DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
62	}
63
64
65	void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
66
67	fortranForceOptions.vdw14scale = this->getvdw14scale();
68	fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
69
70	std::string DistanceMix = this->getDistanceMixingRule();
71	toUpper(DistanceMix);
72	if(DistanceMix == "ARITHMETIC"){
73	fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
74	}else if(DistanceMix == "GEOMETRIC"){
75	fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
76	}else if(DistanceMix == "CUBIC"){
77	fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
78	}else{
79	fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
80	}
81	std::string EnergyMix = this->getEnergyMixingRule();
82	toUpper(EnergyMix);
83	if(EnergyMix == "ARITHMETIC"){
84	fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
85	}else if(EnergyMix == "GEOMETRIC"){
86	fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
87	}else if(EnergyMix == "HHG"){
88	fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
89	}else{
90	fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
91	}
92
93
94	}
95
96	}