kim-api 2.3.0+AppleClang.AppleClang.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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KIM_ModelDriverCreate.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-2.3.0 package.
28//
29
30
31#ifndef KIM_MODEL_DRIVER_CREATE_HPP_
32#define KIM_MODEL_DRIVER_CREATE_HPP_
33
34#include <sstream>
35#include <string>
36
37#ifndef KIM_FUNCTION_TYPES_HPP_
38#include "KIM_FunctionTypes.hpp" // IWYU pragma: export
39#endif
40
41namespace KIM
42{
43// Forward declarations
44class LogVerbosity;
45class LanguageName;
46class Numbering;
47class ModelRoutineName;
48class SpeciesName;
49class LengthUnit;
50class EnergyUnit;
51class ChargeUnit;
52class TemperatureUnit;
53class TimeUnit;
54class ModelDriverCreateImplementation;
55
56
65{
66 public:
77 void
78 GetParameterFileDirectoryName(std::string const ** const directoryName) const;
79
89 void GetNumberOfParameterFiles(int * const numberOfParameterFiles) const;
90
109 int GetParameterFileName(int const index,
110 std::string const ** const parameterFileName) const;
111
129 int const index, std::string const ** const parameterFileBasename) const;
130
144 int SetModelNumbering(Numbering const numbering);
145
164 void SetInfluenceDistancePointer(double const * const influenceDistance);
165
191 int const numberOfNeighborLists,
192 double const * const cutoffs,
193 int const * const modelWillNotRequestNeighborsOfNoncontributingParticles);
194
199
216 int SetRoutinePointer(ModelRoutineName const modelRoutineName,
217 LanguageName const languageName,
218 int const required,
219 Function * const fptr);
220
239 int SetSpeciesCode(SpeciesName const speciesName, int const code);
240
270 int SetParameterPointer(int const extent,
271 int * const ptr,
272 std::string const & name,
273 std::string const & description);
274
276 int SetParameterPointer(int const extent,
277 double * const ptr,
278 std::string const & name,
279 std::string const & description);
280
295 void SetModelBufferPointer(void * const ptr);
296
320 int SetUnits(LengthUnit const lengthUnit,
321 EnergyUnit const energyUnit,
322 ChargeUnit const chargeUnit,
323 TemperatureUnit const temperatureUnit,
324 TimeUnit const timeUnit);
325
356 static int ConvertUnit(LengthUnit const fromLengthUnit,
357 EnergyUnit const fromEnergyUnit,
358 ChargeUnit const fromChargeUnit,
359 TemperatureUnit const fromTemperatureUnit,
360 TimeUnit const fromTimeUnit,
361 LengthUnit const toLengthUnit,
362 EnergyUnit const toEnergyUnit,
363 ChargeUnit const toChargeUnit,
364 TemperatureUnit const toTemperatureUnit,
365 TimeUnit const toTimeUnit,
366 double const lengthExponent,
367 double const energyExponent,
368 double const chargeExponent,
369 double const temperatureExponent,
370 double const timeExponent,
371 double * const conversionFactor);
372
388 void LogEntry(LogVerbosity const logVerbosity,
389 std::string const & message,
390 int const lineNumber,
391 std::string const & fileName) const;
392
394 void LogEntry(LogVerbosity const logVerbosity,
395 std::stringstream const & message,
396 int const lineNumber,
397 std::string const & fileName) const;
398
409 std::string const & ToString() const;
410
411 private:
412 // do not allow copy constructor or operator=
414 void operator=(ModelDriverCreate const &);
415
418
419 ModelDriverCreateImplementation * pimpl;
420}; // class ModelDriverCreate
421} // namespace KIM
422
423#endif // KIM_MODEL_DRIVER_CREATE_HPP_
An Extensible Enumeration for the ChargeUnit's supported by the KIM API.
An Extensible Enumeration for the EnergyUnit's supported by the KIM API.
An Extensible Enumeration for the LanguageName's supported by the KIM API.
An Extensible Enumeration for the LengthUnit's supported by the KIM API.
An Extensible Enumeration for the LogVerbosity's supported by the KIM API.
Provides the interface to a KIM API Model object for use by models within their MODEL_ROUTINE_NAME::C...
void GetNumberOfParameterFiles(int *const numberOfParameterFiles) const
Get the number of parameter files provided by the parameterized model.
void SetInfluenceDistancePointer(double const *const influenceDistance)
Set the Model's influence distance data pointer.
void SetNeighborListPointers(int const numberOfNeighborLists, double const *const cutoffs, int const *const modelWillNotRequestNeighborsOfNoncontributingParticles)
Set the Model's neighbor list data pointers.
int SetModelNumbering(Numbering const numbering)
Set the Model's particle Numbering.
void GetParameterFileDirectoryName(std::string const **const directoryName) const
Get absolute path name of the temporary directory where parameter files provided by the model are wri...
int SetParameterPointer(int const extent, double *const ptr, std::string const &name, std::string const &description)
This is an overloaded member function, provided for convenience. It differs from the above function o...
int SetUnits(LengthUnit const lengthUnit, EnergyUnit const energyUnit, ChargeUnit const chargeUnit, TemperatureUnit const temperatureUnit, TimeUnit const timeUnit)
Set the Model's base unit values.
void LogEntry(LogVerbosity const logVerbosity, std::string const &message, int const lineNumber, std::string const &fileName) const
Write a log entry into the log file.
int SetRoutinePointer(ModelRoutineName const modelRoutineName, LanguageName const languageName, int const required, Function *const fptr)
Set the function pointer for the ModelRoutineName of interest.
int GetParameterFileBasename(int const index, std::string const **const parameterFileBasename) const
Get a particular parameter file basename. The file is located in the Model's parameter file directory...
int SetSpeciesCode(SpeciesName const speciesName, int const code)
Set integer code for supported SpeciesName.
int SetParameterPointer(int const extent, int *const ptr, std::string const &name, std::string const &description)
Set the next parameter data pointer to be provided by the model.
std::string const & ToString() const
Get a string representing the internal state of the Model object.
static int ConvertUnit(LengthUnit const fromLengthUnit, EnergyUnit const fromEnergyUnit, ChargeUnit const fromChargeUnit, TemperatureUnit const fromTemperatureUnit, TimeUnit const fromTimeUnit, LengthUnit const toLengthUnit, EnergyUnit const toEnergyUnit, ChargeUnit const toChargeUnit, TemperatureUnit const toTemperatureUnit, TimeUnit const toTimeUnit, double const lengthExponent, double const energyExponent, double const chargeExponent, double const temperatureExponent, double const timeExponent, double *const conversionFactor)
Get the multiplicative factor to convert between a derived unit represented in two different sets of ...
int GetParameterFileName(int const index, std::string const **const parameterFileName) const
Get a particular parameter file name.
void LogEntry(LogVerbosity const logVerbosity, std::stringstream const &message, int const lineNumber, std::string const &fileName) const
This is an overloaded member function, provided for convenience. It differs from the above function o...
void SetModelBufferPointer(void *const ptr)
Set the Model's buffer pointer within the Model object.
An Extensible Enumeration for the ModelRoutineName's supported by the KIM API.
An Extensible Enumeration for the Numbering's supported by the KIM API.
An Extensible Enumeration for the SpeciesName's supported by the KIM API.
An Extensible Enumeration for the TemperatureUnit's supported by the KIM API.
An Extensible Enumeration for the TimeUnit's supported by the KIM API.
void() Function(void)
Generic function type.