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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_CREATE_H_
#define KIM_MODEL_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_CREATE_DEFINED_
#define KIM_MODEL_CREATE_DEFINED_
/**
** \brief \copybrief KIM::ModelCreate
**
** \sa KIM::ModelCreate, kim_model_create_module::kim_model_create_handle_type
**
** \since 2.0
**/
typedef struct KIM_ModelCreate KIM_ModelCreate;
#endif
/**
** \brief \copybrief KIM::ModelCreate::SetModelNumbering
**
** \sa KIM::ModelCreate::SetModelNumbering,
** kim_model_create_module::kim_set_model_numbering
**
** \since 2.0
**/
int KIM_ModelCreate_SetModelNumbering(KIM_ModelCreate * const modelCreate,
KIM_Numbering const numbering);
/**
** \brief \copybrief KIM::ModelCreate::SetInfluenceDistancePointer
**
** \sa KIM::ModelCreate::SetInfluenceDistancePointer,
** kim_model_create_module::kim_set_influence_distance_pointer
**
** \since 2.0
**/
void KIM_ModelCreate_SetInfluenceDistancePointer(
KIM_ModelCreate * const modelCreate,
double const * const influenceDistance);
/**
** \brief \copybrief KIM::ModelCreate::SetNeighborListPointers
**
** \sa KIM::ModelCreate::SetNeighborListPointers,
** kim_model_create_module::kim_set_neighbor_list_pointers
**
** \since 2.0
**/
void KIM_ModelCreate_SetNeighborListPointers(
KIM_ModelCreate * const modelCreate,
int const numberOfNeighborLists,
double const * const cutoffs,
int const * const modelWillNotRequestNeighborsOfNoncontributingParticles);
/**
** \brief \copybrief KIM::ModelCreate::SetRoutinePointer
**
** \sa KIM::ModelCreate::SetRoutinePointer,
** kim_model_create_module::kim_set_routine_pointer
**
** \since 2.0
**/
int KIM_ModelCreate_SetRoutinePointer(
KIM_ModelCreate * const modelCreate,
KIM_ModelRoutineName const modelRoutineName,
KIM_LanguageName const languageName,
int const required,
KIM_Function * const fptr);
/**
** \brief \copybrief KIM::ModelCreate::SetSpeciesCode
**
** \sa KIM::ModelCreate::SetSpeciesCode,
** kim_model_create_module::kim_set_species_code
**
** \since 2.0
**/
int KIM_ModelCreate_SetSpeciesCode(KIM_ModelCreate * const modelCreate,
KIM_SpeciesName const speciesName,
int const code);
/**
** \brief \copybrief KIM::ModelCreate::SetParameterPointer
**
** \sa KIM::ModelCreate::SetParameterPointer,
** kim_model_create_module::kim_set_parameter_pointer
**
** \since 2.0
**/
int KIM_ModelCreate_SetParameterPointerInteger(
KIM_ModelCreate * const modelCreate,
int const extent,
int * const ptr,
char const * const name,
char const * const description);
/**
** \brief \copybrief KIM::ModelCreate::SetParameterPointer
**
** \sa KIM::ModelCreate::SetParameterPointer,
** kim_model_create_module::kim_set_parameter_pointer
**
** \since 2.0
**/
int KIM_ModelCreate_SetParameterPointerDouble(
KIM_ModelCreate * const modelCreate,
int const extent,
double * const ptr,
char const * const name,
char const * const description);
/**
** \brief \copybrief KIM::ModelCreate::SetModelBufferPointer
**
** \sa KIM::ModelCreate::SetModelBufferPointer,
** kim_model_create_module::kim_set_model_buffer_pointer
**
** \since 2.0
**/
void KIM_ModelCreate_SetModelBufferPointer(KIM_ModelCreate * const modelCreate,
void * const ptr);
/**
** \brief \copybrief KIM::ModelCreate::SetUnits
**
** \sa KIM::ModelCreate::SetUnits, kim_model_create_module::kim_set_units
**
** \since 2.0
**/
int KIM_ModelCreate_SetUnits(KIM_ModelCreate * const modelCreate,
KIM_LengthUnit const lengthUnit,
KIM_EnergyUnit const energyUnit,
KIM_ChargeUnit const chargeUnit,
KIM_TemperatureUnit const temperatureUnit,
KIM_TimeUnit const timeUnit);
/**
** \brief \copybrief KIM::ModelCreate::ConvertUnit
**
** \sa KIM::ModelCreate::ConvertUnit,
** kim_model_create_module::kim_convert_unit
**
** \since 2.0
**/
int KIM_ModelCreate_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::ModelCreate::LogEntry
**
** \sa KIM::ModelCreate::LogEntry, kim_model_create_module::kim_log_entry
**
** \since 2.0
**/
void KIM_ModelCreate_LogEntry(KIM_ModelCreate const * const modelCreate,
KIM_LogVerbosity const logVerbosity,
char const * const message,
int const lineNumber,
char const * const fileName);
/**
** \brief \copybrief KIM::ModelCreate::ToString
**
** \sa KIM::ModelCreate::ToString, kim_model_create_module::kim_to_string
**
** \since 2.0
**/
char const *
KIM_ModelCreate_ToString(KIM_ModelCreate const * const modelCreate);
#endif /* KIM_MODEL_CREATE_H_ */
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