kim-api 2.4.1+AppleClang.AppleClang.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
 
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KIM_EnergyUnit.hpp
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1//
2// KIM-API: An API for interatomic models
3// Copyright (c) 2013--2022, Regents of the University of Minnesota.
4// All rights reserved.
5//
6// Contributors:
7// Ryan S. Elliott
8//
9// SPDX-License-Identifier: LGPL-2.1-or-later
10//
11// This library is free software; you can redistribute it and/or
12// modify it under the terms of the GNU Lesser General Public
13// License as published by the Free Software Foundation; either
14// version 2.1 of the License, or (at your option) any later version.
15//
16// This library is distributed in the hope that it will be useful,
17// but WITHOUT ANY WARRANTY; without even the implied warranty of
18// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19// Lesser General Public License for more details.
20//
21// You should have received a copy of the GNU Lesser General Public License
22// along with this library; if not, write to the Free Software Foundation,
23// Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
24//
25
26//
27// Release: This file is part of the kim-api-2.4.1 package.
28//
29
30
31#ifndef KIM_ENERGY_UNIT_HPP_
32#define KIM_ENERGY_UNIT_HPP_
33
34#include <string>
35
36namespace KIM
37{
47{
48 public:
59
64
70 EnergyUnit(int const id);
71
80 EnergyUnit(std::string const & str);
81
91 bool Known() const;
92
101 bool operator==(EnergyUnit const & rhs) const;
102
111 bool operator!=(EnergyUnit const & rhs) const;
112
124 std::string const & ToString() const;
125}; // class EnergyUnit
126
129namespace ENERGY_UNIT
130{
137extern EnergyUnit const unused;
138
145extern EnergyUnit const amu_A2_per_ps2;
146
153extern EnergyUnit const erg;
154
161extern EnergyUnit const eV;
162
169extern EnergyUnit const Hartree;
170
177extern EnergyUnit const J;
178
185extern EnergyUnit const kcal_mol;
186
196void GetNumberOfEnergyUnits(int * const numberOfEnergyUnits);
197
212int GetEnergyUnit(int const index, EnergyUnit * const energyUnit);
213
218{
223 bool operator()(EnergyUnit const & a, EnergyUnit const & b) const
224 {
225 return a.energyUnitID < b.energyUnitID;
226 }
227}; // struct Comparator
228} // namespace ENERGY_UNIT
229} // namespace KIM
230
231#endif // KIM_ENERGY_UNIT_HPP_
An Extensible Enumeration for the EnergyUnit's supported by the KIM API.
bool Known() const
Determines if the object is a quantity known to the KIM API.
bool operator!=(EnergyUnit const &rhs) const
Compares EnergyUnit objects for inequality.
EnergyUnit(std::string const &str)
Create an EnergyUnit object corresponding to the provided string. If the string does not match one of...
EnergyUnit(int const id)
Create a EnergyUnit object with the specified id.
bool operator==(EnergyUnit const &rhs) const
Compares EnergyUnit objects for equality.
EnergyUnit()
Create an uninitialized EnergyUnit object.
std::string const & ToString() const
Converts the object to a string.
int energyUnitID
Integer identifying the specific EnergyUnit represented.
Contains the enumeration constants and the discovery routines for the EnergyUnit Extensible Enumerati...
EnergyUnit const eV
The standard electronvolt unit of energy.
EnergyUnit const amu_A2_per_ps2
The standard amu*A /ps unit of energy.
void GetNumberOfEnergyUnits(int *const numberOfEnergyUnits)
Get the number of standard EnergyUnit's defined by the KIM API.
EnergyUnit const unused
Indicates that a EnergyUnit is not used.
EnergyUnit const erg
The standard erg unit of energy.
EnergyUnit const J
The standard Joule unit of energy.
int GetEnergyUnit(int const index, EnergyUnit *const energyUnit)
Get the identity of each defined standard EnergyUnit.
EnergyUnit const kcal_mol
The standard kilocalorie per mole unit of energy.
EnergyUnit const Hartree
The standard Hartree unit of energy.
Structure provided for use with std::map.
bool operator()(EnergyUnit const &a, EnergyUnit const &b) const
Provides an (logically unmeaningful) ordering for EnergyUnit objects so that they can be stored in a ...