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FluctuatingChargeAtomTypesSectionParser.hpp
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/*
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* Copyright (c) 2004-present, The University of Notre Dame. All rights
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* reserved.
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are met:
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*
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* 1. Redistributions of source code must retain the above copyright notice,
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* this list of conditions and the following disclaimer.
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*
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* 2. Redistributions in binary form must reproduce the above copyright notice,
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* this list of conditions and the following disclaimer in the documentation
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* and/or other materials provided with the distribution.
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*
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* 3. Neither the name of the copyright holder nor the names of its
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* contributors may be used to endorse or promote products derived from
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* this software without specific prior written permission.
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
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* ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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* POSSIBILITY OF SUCH DAMAGE.
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*
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
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* research, please cite the appropriate papers when you publish your
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* work. Good starting points are:
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*
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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* [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
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* [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
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* [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
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* [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
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* [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
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*/
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#ifndef IO_FLUCTUATINGCHARGEATOMTYPESSECTIONPARSER_HPP
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#define IO_FLUCTUATINGCHARGEATOMTYPESSECTIONPARSER_HPP
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#include "io/ForceFieldOptions.hpp"
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#include "io/SectionParser.hpp"
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using namespace
std;
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namespace
OpenMD
{
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class
FluctuatingChargeAtomTypesSectionParser
:
public
SectionParser
{
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public
:
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FluctuatingChargeAtomTypesSectionParser
(
ForceFieldOptions
& options);
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private
:
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enum
FluctuatingTypeEnum {
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fqtHardness,
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fqtEAMPolynomial,
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fqtDREAM2,
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fqtEAM,
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fqtUnknown
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};
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void
parseLine(
ForceField
& ff,
const
string
& line,
int
lineNo);
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FluctuatingTypeEnum getFluctuatingTypeEnum(
const
std::string& str);
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std::map<std::string, FluctuatingTypeEnum> stringToEnumMap_;
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ForceFieldOptions
& options_;
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RealType eus_;
//!< Energy unit scaling
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RealType cus_;
//!< Charge unit scaling
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RealType dus_;
//!< Distance unit scaling
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RealType oss_;
//!< Oxidation state scaling
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};
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}
// namespace OpenMD
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#endif
OpenMD::FluctuatingChargeAtomTypesSectionParser
Definition
FluctuatingChargeAtomTypesSectionParser.hpp:53
OpenMD::ForceField
Definition
ForceField.hpp:74
OpenMD::ForceFieldOptions
Definition
ForceFieldOptions.hpp:56
OpenMD::SectionParser
Definition
SectionParser.hpp:61
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
io
FluctuatingChargeAtomTypesSectionParser.hpp
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