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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_H_
#define KIM_MODEL_H_
/* 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_DATA_TYPE_DEFINED_
#define KIM_DATA_TYPE_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_DataType KIM_DataType;
#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_NUMBERING_DEFINED_
#define KIM_NUMBERING_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_Numbering KIM_Numbering;
#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_COMPUTE_ARGUMENTS_DEFINED_
#define KIM_COMPUTE_ARGUMENTS_DEFINED_
/**
** \brief Forward declaration.
**
** \since 2.0
**/
typedef struct KIM_ComputeArguments KIM_ComputeArguments;
#endif
#ifndef KIM_MODEL_DEFINED_
#define KIM_MODEL_DEFINED_
/**
** \brief \copybrief KIM::Model
**
** \sa KIM::Model, kim_model_module::kim_model_handle_type
**
** \since 2.0
**/
typedef struct KIM_Model KIM_Model;
#endif
/**
** \brief \copybrief KIM::Model::Create
**
** \sa KIM::Model::Create, kim_model_module::kim_model_create
**
** \since 2.0
**/
int KIM_Model_Create(KIM_Numbering const numbering,
KIM_LengthUnit const requestedLengthUnit,
KIM_EnergyUnit const requestedEnergyUnit,
KIM_ChargeUnit const requestedChargeUnit,
KIM_TemperatureUnit const requestedTemperatureUnit,
KIM_TimeUnit const requestedTimeUnit,
char const * const modelName,
int * const requestedUnitsAccepted,
KIM_Model ** const model);
/**
** \brief \copybrief KIM::Model::Destroy
**
** \sa KIM::Model::Destroy, kim_model_module::kim_model_destroy
**
** \since 2.0
**/
void KIM_Model_Destroy(KIM_Model ** const model);
/**
** \brief \copybrief KIM::Model::IsRoutinePresent
**
** \sa KIM::Model::IsRoutinePresent, kim_model_module::kim_is_routine_present
**
** \since 2.0
**/
int KIM_Model_IsRoutinePresent(KIM_Model const * const model,
KIM_ModelRoutineName const modelRoutineName,
int * const present,
int * const required);
/**
** \brief \copybrief KIM::Model::GetInfluenceDistance
**
** \sa KIM::Model::GetInfluenceDistance,
** kim_model_module::kim_get_influence_distance
**
** \since 2.0
**/
void KIM_Model_GetInfluenceDistance(KIM_Model const * const model,
double * const influenceDistance);
/**
** \brief \copybrief KIM::Model::GetNeighborListPointers
**
** \sa KIM::Model::GetNeighborListPointers,
** kim_model_module::kim_get_number_of_neighbor_lists,
** kim_model_module::kim_get_neighbor_list_values
**
** \since 2.0
**/
void KIM_Model_GetNeighborListPointers(
KIM_Model const * const model,
int * const numberOfNeighborLists,
double const ** const cutoffs,
int const ** const modelWillNotRequestNeighborsOfNoncontributingParticles);
/**
** \brief \copybrief KIM::Model::GetUnits
**
** \sa KIM::Model::GetUnits, kim_model_module::kim_get_units
**
** \since 2.0
**/
void KIM_Model_GetUnits(KIM_Model const * const model,
KIM_LengthUnit * const lengthUnit,
KIM_EnergyUnit * const energyUnit,
KIM_ChargeUnit * const chargeUnit,
KIM_TemperatureUnit * const temperatureUnit,
KIM_TimeUnit * const timeUnit);
/**
** \brief \copybrief KIM::Model::ComputeArgumentsCreate
**
** \sa KIM::Model::ComputeArgumentsCreate,
** kim_model_module::kim_compute_arguments_create
**
** \since 2.0
**/
int KIM_Model_ComputeArgumentsCreate(
KIM_Model const * const model,
KIM_ComputeArguments ** const computeArguments);
/**
** \brief \copybrief KIM::Model::ComputeArgumentsDestroy
**
** \sa KIM::Model::ComputeArgumentsDestroy,
** kim_model_module::kim_compute_arguments_destroy
**
** \since 2.0
**/
int KIM_Model_ComputeArgumentsDestroy(
KIM_Model const * const model,
KIM_ComputeArguments ** const computeArguments);
/**
** \brief \copybrief KIM::Model::Compute
**
** \sa KIM::Model::Compute, kim_model_module::kim_compute
**
** \since 2.0
**/
int KIM_Model_Compute(KIM_Model const * const model,
KIM_ComputeArguments const * const computeArguments);
/**
** \brief \copybrief KIM::Model::Extension
**
** \sa KIM::Model::Extension, kim_model_module::kim_extension
**
** \since 2.0
**/
int KIM_Model_Extension(KIM_Model * const model,
char const * const extensionID,
void * const extensionStructure);
/**
** \brief \copybrief KIM::Model::ClearThenRefresh
**
** \sa KIM::Model::ClearThenRefresh, kim_model_module::kim_clear_then_refresh
**
** \since 2.0
**/
int KIM_Model_ClearThenRefresh(KIM_Model * const model);
/**
** \brief \copybrief KIM::Model::WriteParameterizedModel
**
** \sa KIM::Model::WriteParameterizedModel,
** kim_model_module::kim_write_parameterized_model
**
** \since 2.0
**/
int KIM_Model_WriteParameterizedModel(KIM_Model const * const model,
char const * const path,
char const * const modelName);
/**
** \brief \copybrief KIM::Model::GetSpeciesSupportAndCode
**
** \sa KIM::Model::GetSpeciesSupportAndCode,
** kim_model_module::kim_get_species_support_and_code
**
** \since 2.0
**/
int KIM_Model_GetSpeciesSupportAndCode(KIM_Model const * const model,
KIM_SpeciesName const speciesName,
int * const speciesIsSupported,
int * const code);
/**
** \brief \copybrief KIM::Model::GetNumberOfParameters
**
** \sa KIM::Model::GetNumberOfParameters,
** kim_model_module::kim_get_number_of_parameters
**
** \since 2.0
**/
void KIM_Model_GetNumberOfParameters(KIM_Model const * const model,
int * const numberOfParameters);
/**
** \brief \copybrief KIM::Model::GetParameterMetadata
**
** \sa KIM::Model::GetParameterMetadata,
** kim_model_module::kim_get_parameter_metadata
**
** \since 2.0
**/
int KIM_Model_GetParameterMetadata(KIM_Model const * const model,
int const parameterIndex,
KIM_DataType * const dataType,
int * const extent,
char const ** const name,
char const ** const description);
/**
** \brief \copybrief KIM::Model::GetParameter(int const, int const,
** int * const) const
**
** \sa KIM::Model::GetParameter(int const,int const, int * const) const,
** kim_model_module::kim_get_parameter
**
** \since 2.0
**/
int KIM_Model_GetParameterInteger(KIM_Model const * const model,
int const parameterIndex,
int const arrayIndex,
int * const parameterValue);
/**
** \brief \copybrief KIM::Model::GetParameter(int const, int const,
** int * const) const
**
** \sa KIM::Model::GetParameter(int const,int const, double * const) const,
** kim_model_module::kim_get_parameter
**
** \since 2.0
**/
int KIM_Model_GetParameterDouble(KIM_Model const * const model,
int const parameterIndex,
int const arrayIndex,
double * const parameterValue);
/**
** \brief \copybrief KIM::Model::SetParameter(int const, int const, int const)
**
** \sa KIM::Model::SetParameter(int const, int const, int const),
** kim_model_module::kim_set_parameter
**
** \since 2.0
**/
int KIM_Model_SetParameterInteger(KIM_Model * const model,
int const parameterIndex,
int const arrayIndex,
int const parameterValue);
/**
** \brief \copybrief KIM::Model::SetParameter(int const, int const, int const)
**
** \sa KIM::Model::SetParameter(int const, int const, double const),
** kim_model_module::kim_set_parameter
**
** \since 2.0
**/
int KIM_Model_SetParameterDouble(KIM_Model * const model,
int const parameterIndex,
int const arrayIndex,
double const parameterValue);
/**
** \brief \copybrief KIM::Model::SetSimulatorBufferPointer
**
** \sa KIM::Model::SetSimulatorBufferPointer,
** kim_model_module::kim_set_simulator_buffer_pointer
**
** \since 2.0
**/
void KIM_Model_SetSimulatorBufferPointer(KIM_Model * const model,
void * const ptr);
/**
** \brief \copybrief KIM::Model::GetSimulatorBufferPointer
**
** \sa KIM::Model::GetSimulatorBufferPointer,
** kim_model_module::kim_get_simulator_buffer_pointer
**
** \since 2.0
**/
void KIM_Model_GetSimulatorBufferPointer(KIM_Model const * const model,
void ** const ptr);
/**
** \brief \copybrief KIM::Model::ToString
**
** \sa KIM::Model::ToString, kim_model_module::kim_to_string
**
** \since 2.0
**/
char const * KIM_Model_ToString(KIM_Model const * const model);
/**
** \brief \copybrief KIM::Model::SetLogID
**
** \sa KIM::Model::SetLogID, kim_model_module::kim_set_log_id
**
** \since 2.0
**/
void KIM_Model_SetLogID(KIM_Model * const model, char const * const logID);
/**
** \brief \copybrief KIM::Model::PushLogVerbosity
**
** \sa KIM::Model::PushLogVerbosity, kim_model_module::kim_push_log_verbosity
**
** \since 2.0
**/
void KIM_Model_PushLogVerbosity(KIM_Model * const model,
KIM_LogVerbosity const logVerbosity);
/**
** \brief \copybrief KIM::Model::PopLogVerbosity
**
** \sa KIM::Model::PopLogVerbosity, kim_model_module::kim_pop_log_verbosity
**
** \since 2.0
**/
void KIM_Model_PopLogVerbosity(KIM_Model * const model);
#endif /* KIM_MODEL_H_ */
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