ForceFieldOptions.cpp

/*
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 * 2. Redistributions in binary form must reproduce the above copyright notice,
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 *    and/or other materials provided with the distribution.
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 *    contributors may be used to endorse or promote products derived from
 *    this software without specific prior written permission.
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 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
#define __OPENMD_C
 
#include "io/ForceFieldOptions.hpp"
 
namespace OpenMD {
 
  ForceFieldOptions::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(MetallicEnergyUnitScaling,
                                            "MetallicEnergyUnitScaling", 1.0);
    DefineOptionalParameterWithDefaultValue(
        FluctuatingChargeEnergyUnitScaling,
        "FluctuatingChargeEnergyUnitScaling", 1.0);
    DefineOptionalParameterWithDefaultValue(DistanceUnitScaling,
                                            "DistanceUnitScaling", 1.0);
    DefineOptionalParameterWithDefaultValue(AngleUnitScaling,
                                            "AngleUnitScaling", 1.0);
    DefineOptionalParameterWithDefaultValue(ChargeUnitScaling,
                                            "ChargeUnitScaling", 1.0);
    DefineOptionalParameterWithDefaultValue(OxidationStateScaling,
                                            "OxidationStateScaling", 1.0);
    DefineOptionalParameterWithDefaultValue(
        TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
    DefineOptionalParameter(vdw12scale, "vdW-12-scale");
    DefineOptionalParameter(vdw13scale, "vdW-13-scale");
    DefineOptionalParameter(vdw14scale, "vdW-14-scale");
    DefineOptionalParameter(electrostatic12scale, "electrostatic-12-scale");
    DefineOptionalParameter(electrostatic13scale, "electrostatic-13-scale");
    DefineOptionalParameter(electrostatic14scale, "electrostatic-14-scale");
    DefineOptionalParameterWithDefaultValue(BondForceConstantScaling,
                                            "BondForceConstantScaling", 1.0);
    DefineOptionalParameterWithDefaultValue(BendForceConstantScaling,
                                            "BendForceConstantScaling", 1.0);
 
    // 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");
    DefineOptionalParameterWithDefaultValue(
        DelayedParameterCalculation, "delayedParameterCalculation", false);
 
    deprecatedKeywords_.insert("cutoffPolicy");
  }
}  // namespace OpenMD