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/* */
/* KIM-API: An API for interatomic models */
/* Copyright (c) 2013--2022, Regents of the University of Minnesota. */
/* All rights reserved. */
/* */
/* Contributors: */
/* Ryan S. Elliott */
/* */
/* SPDX-License-Identifier: LGPL-2.1-or-later */
/* */
/* This library is free software; you can redistribute it and/or */
/* modify it under the terms of the GNU Lesser General Public */
/* License as published by the Free Software Foundation; either */
/* version 2.1 of the License, or (at your option) any later version. */
/* */
/* This library is distributed in the hope that it will be useful, */
/* but WITHOUT ANY WARRANTY; without even the implied warranty of */
/* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU */
/* Lesser General Public License for more details. */
/* */
/* You should have received a copy of the GNU Lesser General Public License */
/* along with this library; if not, write to the Free Software Foundation, */
/* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA */
/* */
/* */
/* Release: This file is part of the kim-api.git repository. */
/* */
#ifndef KIM_MODEL_DRIVER_CREATE_H_
#define KIM_MODEL_DRIVER_CREATE_H_
#ifndef KIM_FUNCTION_TYPES_H_
#include "KIM_FunctionTypes.h" /* IWYU pragma: export */
#endif
/* Forward declarations */
#ifndef KIM_LOG_VERBOSITY_DEFINED_
#define KIM_LOG_VERBOSITY_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_LogVerbosity KIM_LogVerbosity;
#endif
#ifndef KIM_LANGUAGE_NAME_DEFINED_
#define KIM_LANGUAGE_NAME_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_LanguageName KIM_LanguageName;
#endif
#ifndef KIM_NUMBERING_DEFINED_
#define KIM_NUMBERING_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_Numbering KIM_Numbering;
#endif
#ifndef KIM_MODEL_ROUTINE_NAME_DEFINED_
#define KIM_MODEL_ROUTINE_NAME_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_ModelRoutineName KIM_ModelRoutineName;
#endif
#ifndef KIM_SPECIES_NAME_DEFINED_
#define KIM_SPECIES_NAME_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_SpeciesName KIM_SpeciesName;
#endif
#ifndef KIM_LENGTH_UNIT_DEFINED_
#define KIM_LENGTH_UNIT_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_LengthUnit KIM_LengthUnit;
#endif
#ifndef KIM_ENERGY_UNIT_DEFINED_
#define KIM_ENERGY_UNIT_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_EnergyUnit KIM_EnergyUnit;
#endif
#ifndef KIM_CHARGE_UNIT_DEFINED_
#define KIM_CHARGE_UNIT_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_ChargeUnit KIM_ChargeUnit;
#endif
#ifndef KIM_TEMPERATURE_UNIT_DEFINED_
#define KIM_TEMPERATURE_UNIT_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_TemperatureUnit KIM_TemperatureUnit;
#endif
#ifndef KIM_TIME_UNIT_DEFINED_
#define KIM_TIME_UNIT_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_TimeUnit KIM_TimeUnit;
#endif
#ifndef KIM_MODEL_DRIVER_CREATE_DEFINED_
#define KIM_MODEL_DRIVER_CREATE_DEFINED_
/**
** \brief \copybrief KIM::ModelDriverCreate
**
** \sa KIM::ModelDriverCreate,
** kim_model_driver_create_module::kim_model_driver_create_handle_type
**
** \since 2.0
**/
typedef struct KIM_ModelDriverCreate KIM_ModelDriverCreate;
#endif
/**
** \brief \copybrief KIM::ModelDriverCreate::GetParameterFileDirectoryName
**
** \sa KIM::ModelDriverCreate::GetParameterFileDirectoryName,
** kim_model_driver_create_module::kim_get_parameter_file_directory_name
**
** \since 2.2
**/
void KIM_ModelDriverCreate_GetParameterFileDirectoryName(
KIM_ModelDriverCreate const * const modelDriverCreate,
char const ** const directoryName);
/**
** \brief \copybrief KIM::ModelDriverCreate::GetNumberOfParameterFiles
**
** \sa KIM::ModelDriverCreate::GetNumberOfParameterFiles,
** kim_model_driver_create_module::kim_get_number_of_parameter_files
**
** \since 2.0
**/
void KIM_ModelDriverCreate_GetNumberOfParameterFiles(
KIM_ModelDriverCreate const * const modelDriverCreate,
int * const numberOfParameterFiles);
/**
** \brief \copybrief KIM::ModelDriverCreate::GetParameterFileName
**
** \sa KIM::ModelDriverCreate::GetParameterFileName,
** kim_model_driver_create_module::kim_get_parameter_file_name
**
** \since 2.0
**
** \deprecated As of 2.2. Please use
** KIM_ModelDriverCreate_GetParameterFileBasename() instead.
**/
int KIM_ModelDriverCreate_GetParameterFileName(
KIM_ModelDriverCreate const * const modelDriverCreate,
int const index,
char const ** const parameterFileName);
/**
** \brief \copybrief KIM::ModelDriverCreate::GetParameterFileBasename
**
** \sa KIM::ModelDriverCreate::GetParameterFileBasename,
** kim_model_driver_create_module::kim_get_parameter_file_basename
**
** \since 2.2
**/
int KIM_ModelDriverCreate_GetParameterFileBasename(
KIM_ModelDriverCreate const * const modelDriverCreate,
int const index,
char const ** const parameterFileBasename);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetModelNumbering
**
** \sa KIM::ModelDriverCreate::SetModelNumbering,
** kim_model_driver_create_module::kim_set_model_numbering
**
** \since 2.0
**/
int KIM_ModelDriverCreate_SetModelNumbering(
KIM_ModelDriverCreate * const modelDriverCreate,
KIM_Numbering const numbering);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetInfluenceDistancePointer
**
** \sa KIM::ModelDriverCreate::SetInfluenceDistancePointer,
** kim_model_driver_create_module::kim_set_influence_distance_pointer
**
** \since 2.0
**/
void KIM_ModelDriverCreate_SetInfluenceDistancePointer(
KIM_ModelDriverCreate * const modelDriverCreate,
double const * const influenceDistance);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetNeighborListPointers
**
** \sa KIM::ModelDriverCreate::SetNeighborListPointers,
** kim_model_driver_create_module::kim_set_neighbor_list_pointers
**
** \since 2.0
**/
void KIM_ModelDriverCreate_SetNeighborListPointers(
KIM_ModelDriverCreate * const modelDriverCreate,
int const numberOfNeighborLists,
double const * const cutoffs,
int const * const modelWillNotRequestNeighborsOfNoncontributingParticles);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetRoutinePointer
**
** \sa KIM::ModelDriverCreate::SetRoutinePointer,
** kim_model_driver_create_module::kim_set_routine_pointer
**
** \since 2.0
**/
int KIM_ModelDriverCreate_SetRoutinePointer(
KIM_ModelDriverCreate * const modelDriverCreate,
KIM_ModelRoutineName const modelRoutineName,
KIM_LanguageName const languageName,
int const required,
KIM_Function * const fptr);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetSpeciesCode
**
** \sa KIM::ModelDriverCreate::SetSpeciesCode,
** kim_model_driver_create_module::kim_set_species_code
**
** \since 2.0
**/
int KIM_ModelDriverCreate_SetSpeciesCode(
KIM_ModelDriverCreate * const modelDriverCreate,
KIM_SpeciesName const speciesName,
int const code);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetParameterPointer
**
** \sa KIM::ModelDriverCreate::SetParameterPointer,
** kim_model_driver_create_module::kim_set_parameter_pointer
**
** \since 2.0
**/
int KIM_ModelDriverCreate_SetParameterPointerInteger(
KIM_ModelDriverCreate * const modelDriverCreate,
int const extent,
int * const ptr,
char const * const name,
char const * const description);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetParameterPointer
**
** \sa KIM::ModelDriverCreate::SetParameterPointer,
** kim_model_driver_create_module::kim_set_parameter_pointer
**
** \since 2.0
**/
int KIM_ModelDriverCreate_SetParameterPointerDouble(
KIM_ModelDriverCreate * const modelDriverCreate,
int const extent,
double * const ptr,
char const * const name,
char const * const description);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetModelBufferPointer
**
** \sa KIM::ModelDriverCreate::SetModelBufferPointer,
** kim_model_driver_create_module::kim_set_model_buffer_pointer
**
** \since 2.0
**/
void KIM_ModelDriverCreate_SetModelBufferPointer(
KIM_ModelDriverCreate * const modelDriverCreate, void * const ptr);
/**
** \brief \copybrief KIM::ModelDriverCreate::SetUnits
**
** \sa KIM::ModelDriverCreate::SetUnits,
** kim_model_driver_create_module::kim_set_units
**
** \since 2.0
**/
int KIM_ModelDriverCreate_SetUnits(
KIM_ModelDriverCreate * const modelDriverCreate,
KIM_LengthUnit const lengthUnit,
KIM_EnergyUnit const energyUnit,
KIM_ChargeUnit const chargeUnit,
KIM_TemperatureUnit const temperatureUnit,
KIM_TimeUnit const timeUnit);
/**
** \brief \copybrief KIM::ModelDriverCreate::ConvertUnit
**
** \sa KIM::ModelDriverCreate::ConvertUnit,
** kim_model_driver_create_module::kim_convert_unit
**
** \since 2.0
**/
int KIM_ModelDriverCreate_ConvertUnit(
KIM_LengthUnit const fromLengthUnit,
KIM_EnergyUnit const fromEnergyUnit,
KIM_ChargeUnit const fromChargeUnit,
KIM_TemperatureUnit const fromTemperatureUnit,
KIM_TimeUnit const fromTimeUnit,
KIM_LengthUnit const toLengthUnit,
KIM_EnergyUnit const toEnergyUnit,
KIM_ChargeUnit const toChargeUnit,
KIM_TemperatureUnit const toTemperatureUnit,
KIM_TimeUnit const toTimeUnit,
double const lengthExponent,
double const energyExponent,
double const chargeExponent,
double const temperatureExponent,
double const timeExponent,
double * const conversionFactor);
/**
** \brief \copybrief KIM::ModelDriverCreate::LogEntry
**
** \sa KIM::ModelDriverCreate::LogEntry,
** kim_model_driver_create_module::kim_log_entry
**
** \since 2.0
**/
void KIM_ModelDriverCreate_LogEntry(
KIM_ModelDriverCreate const * const modelDriverCreate,
KIM_LogVerbosity const logVerbosity,
char const * const message,
int const lineNumber,
char const * const fileName);
/**
** \brief \copybrief KIM::ModelDriverCreate::ToString
**
** \sa KIM::ModelDriverCreate::ToString,
** kim_model_driver_create_module::kim_to_string
**
** \since 2.0
**/
char const * KIM_ModelDriverCreate_ToString(
KIM_ModelDriverCreate const * const modelDriverCreate);
#endif /* KIM_MODEL_DRIVER_CREATE_H_ */
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