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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
#define __OPENMD_C
#include "io/ForceFieldOptions.hpp"

namespace OpenMD {

    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(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0);
      DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
      DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
      DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
      DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
      DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
      DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
      DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0)
      DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0)
      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
      DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
      DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
      DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson");
    }


  void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
    
    fortranForceOptions.vdw12scale = this->getvdw12scale();
    fortranForceOptions.vdw13scale = this->getvdw13scale();
    fortranForceOptions.vdw14scale = this->getvdw14scale();
    fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale();
    fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale();
    fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
    fortranForceOptions.GayBerneMu = this->getGayBerneMu();
    fortranForceOptions.GayBerneNu = this->getGayBerneNu();


    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:	1480
Committed:	Mon Jul 26 19:50:53 2010 UTC (15 years, 3 months ago) by gezelter
File size:	5617 byte(s)
Log Message:	no longer segfaults
#	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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	805	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	805	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	805	*/
41	gezelter	1390	#define __OPENMD_C
42	gezelter	805	#include "io/ForceFieldOptions.hpp"
43	chuckv	822
44	gezelter	1390	namespace OpenMD {
45	gezelter	805
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	chuckv	1150	DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0);
55	tim	789	DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
56			DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
57	tim	850	DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
58	gezelter	1287	DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
59			DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
60	tim	789	DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
61	gezelter	1287	DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0)
62			DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0)
63	gezelter	981	DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
64			DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
65			DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
66	gezelter	1479	DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson");
67	tim	789	}
68	gezelter	805
69	chuckv	820
70	chuckv	822	void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
71	chuckv	820
72	gezelter	1287	fortranForceOptions.vdw12scale = this->getvdw12scale();
73			fortranForceOptions.vdw13scale = this->getvdw13scale();
74	chuckv	820	fortranForceOptions.vdw14scale = this->getvdw14scale();
75	gezelter	1287	fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale();
76			fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale();
77	chuckv	822	fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
78	gezelter	983	fortranForceOptions.GayBerneMu = this->getGayBerneMu();
79			fortranForceOptions.GayBerneNu = this->getGayBerneNu();
80	chuckv	820
81	gezelter	1005
82	chuckv	822	std::string DistanceMix = this->getDistanceMixingRule();
83			toUpper(DistanceMix);
84			if(DistanceMix == "ARITHMETIC"){
85			fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
86			}else if(DistanceMix == "GEOMETRIC"){
87			fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
88	gezelter	981	}else if(DistanceMix == "CUBIC"){
89			fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
90	chuckv	822	}else{
91			fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
92			}
93			std::string EnergyMix = this->getEnergyMixingRule();
94			toUpper(EnergyMix);
95			if(EnergyMix == "ARITHMETIC"){
96			fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
97			}else if(EnergyMix == "GEOMETRIC"){
98			fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
99	gezelter	981	}else if(EnergyMix == "HHG"){
100			fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
101	chuckv	822	}else{
102			fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
103			}
104	chuckv	820	}
105
106	gezelter	805	}