OpenMD 3.1
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
RNEMDParameters.hpp
1/*
2 * Copyright (c) 2004-present, The University of Notre Dame. All rights
3 * reserved.
4 *
5 * Redistribution and use in source and binary forms, with or without
6 * modification, are permitted provided that the following conditions are met:
7 *
8 * 1. Redistributions of source code must retain the above copyright notice,
9 * this list of conditions and the following disclaimer.
10 *
11 * 2. Redistributions in binary form must reproduce the above copyright notice,
12 * this list of conditions and the following disclaimer in the documentation
13 * and/or other materials provided with the distribution.
14 *
15 * 3. Neither the name of the copyright holder nor the names of its
16 * contributors may be used to endorse or promote products derived from
17 * this software without specific prior written permission.
18 *
19 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
20 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
21 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
22 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
23 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
24 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
25 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
26 * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
27 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
28 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
29 * POSSIBILITY OF SUCH DAMAGE.
30 *
31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef OPENMD_RNEMD_RNEMDPARAMETERS_HPP
46#define OPENMD_RNEMD_RNEMDPARAMETERS_HPP
47
48#include <string>
49#include <vector>
50
51#include "types/DataHolder.hpp"
52#include "utils/ParameterManager.hpp"
53
54namespace OpenMD::RNEMD {
55
56 class RNEMDParameters : public DataHolder {
57 DeclareParameter(UseRNEMD, bool);
58 DeclareParameter(ObjectSelection, std::string);
59 DeclareParameter(OutputSelection, std::string);
60 DeclareParameter(Method, std::string);
61 DeclareParameter(FluxType, std::string);
62 DeclareParameter(ExchangeTime, RealType);
63 DeclareParameter(KineticFlux, RealType);
64 DeclareParameter(ParticleFlux, RealType);
65 DeclareParameter(MomentumFlux, RealType);
66 DeclareParameter(MomentumFluxVector, std::vector<RealType>);
67 DeclareParameter(AngularMomentumFlux, RealType);
68 DeclareParameter(AngularMomentumFluxVector, std::vector<RealType>);
69 DeclareParameter(SlabWidth, RealType);
70 DeclareParameter(SlabACenter, RealType);
71 DeclareParameter(SlabBCenter, RealType);
72 DeclareParameter(SphereARadius, RealType);
73 DeclareParameter(SphereBRadius, RealType);
74 DeclareParameter(SelectionA, std::string);
75 DeclareParameter(SelectionB, std::string);
76 DeclareParameter(DividingArea, RealType);
77 DeclareParameter(CoordinateOrigin, std::vector<RealType>);
78 DeclareParameter(OutputFileName, std::string);
79 DeclareParameter(OutputBins, int);
80 DeclareParameter(OutputBinWidth, RealType);
81 DeclareParameter(OutputFields, std::string);
82 DeclareParameter(PrivilegedAxis, std::string);
83 DeclareParameter(SPFScalingPower, int);
84 DeclareParameter(SPFUniformKineticScaling, bool);
85
86 public:
87 RNEMDParameters();
88 virtual ~RNEMDParameters() = default;
89
90 virtual void validate();
91 bool requiresElectricField();
92
93 private:
94 bool calculateElectricField_ {false};
95 };
96} // namespace OpenMD::RNEMD
97
98#endif // OPENMD_RNEMD_RNEMDPARAMETERS_HPP