# | Line 6 | Line 6 | |
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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 |
9 | > | * 1. Redistributions of source code must retain the above copyright |
10 | * notice, this list of conditions and the following disclaimer. | |
11 | * | |
12 | < | * 3. Redistributions in binary form must reproduce the above copyright |
12 | > | * 2. Redistributions in binary form must reproduce the above copyright |
13 | * notice, this list of conditions and the following disclaimer in the | |
14 | * documentation and/or other materials provided with the | |
15 | * distribution. | |
# | Line 37 | Line 28 | |
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 | + | * |
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 | */ | |
41 | < | |
41 | > | #define __OPENMD_C |
42 | #include "io/ForceFieldOptions.hpp" | |
43 | – | namespace oopse { |
43 | ||
44 | + | namespace OpenMD { |
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(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0); |
55 | DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); | |
56 | DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); | |
57 | < | DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans"); |
57 | > | DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); |
58 | > | DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0); |
59 | > | DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0); |
60 | DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); | |
61 | < | DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0); |
62 | < | DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); |
61 | > | DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0) |
62 | > | DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0) |
63 | > | DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) |
64 | > | DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); |
65 | > | DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); |
66 | } | |
67 | ||
68 | + | |
69 | + | void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ |
70 | + | |
71 | + | fortranForceOptions.vdw12scale = this->getvdw12scale(); |
72 | + | fortranForceOptions.vdw13scale = this->getvdw13scale(); |
73 | + | fortranForceOptions.vdw14scale = this->getvdw14scale(); |
74 | + | fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale(); |
75 | + | fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale(); |
76 | + | fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); |
77 | + | fortranForceOptions.GayBerneMu = this->getGayBerneMu(); |
78 | + | fortranForceOptions.GayBerneNu = this->getGayBerneNu(); |
79 | + | |
80 | + | |
81 | + | std::string DistanceMix = this->getDistanceMixingRule(); |
82 | + | toUpper(DistanceMix); |
83 | + | if(DistanceMix == "ARITHMETIC"){ |
84 | + | fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
85 | + | }else if(DistanceMix == "GEOMETRIC"){ |
86 | + | fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; |
87 | + | }else if(DistanceMix == "CUBIC"){ |
88 | + | fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; |
89 | + | }else{ |
90 | + | fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
91 | + | } |
92 | + | std::string EnergyMix = this->getEnergyMixingRule(); |
93 | + | toUpper(EnergyMix); |
94 | + | if(EnergyMix == "ARITHMETIC"){ |
95 | + | fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; |
96 | + | }else if(EnergyMix == "GEOMETRIC"){ |
97 | + | fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
98 | + | }else if(EnergyMix == "HHG"){ |
99 | + | fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; |
100 | + | }else{ |
101 | + | fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
102 | + | } |
103 | + | |
104 | + | |
105 | + | } |
106 | + | |
107 | } |
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