KIM_Model.h

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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-2.3.0 package.                   */
/*                                                                            */


#ifndef KIM_MODEL_H_
#define KIM_MODEL_H_

/* Forward declarations */
#ifndef KIM_LOG_VERBOSITY_DEFINED_
#define KIM_LOG_VERBOSITY_DEFINED_

typedef struct KIM_LogVerbosity KIM_LogVerbosity;
#endif

#ifndef KIM_DATA_TYPE_DEFINED_
#define KIM_DATA_TYPE_DEFINED_

typedef struct KIM_DataType KIM_DataType;
#endif

#ifndef KIM_MODEL_ROUTINE_NAME_DEFINED_
#define KIM_MODEL_ROUTINE_NAME_DEFINED_

typedef struct KIM_ModelRoutineName KIM_ModelRoutineName;
#endif

#ifndef KIM_SPECIES_NAME_DEFINED_
#define KIM_SPECIES_NAME_DEFINED_

typedef struct KIM_SpeciesName KIM_SpeciesName;
#endif

#ifndef KIM_NUMBERING_DEFINED_
#define KIM_NUMBERING_DEFINED_

typedef struct KIM_Numbering KIM_Numbering;
#endif

#ifndef KIM_LENGTH_UNIT_DEFINED_
#define KIM_LENGTH_UNIT_DEFINED_

typedef struct KIM_LengthUnit KIM_LengthUnit;
#endif

#ifndef KIM_ENERGY_UNIT_DEFINED_
#define KIM_ENERGY_UNIT_DEFINED_

typedef struct KIM_EnergyUnit KIM_EnergyUnit;
#endif

#ifndef KIM_CHARGE_UNIT_DEFINED_
#define KIM_CHARGE_UNIT_DEFINED_

typedef struct KIM_ChargeUnit KIM_ChargeUnit;
#endif

#ifndef KIM_TEMPERATURE_UNIT_DEFINED_
#define KIM_TEMPERATURE_UNIT_DEFINED_

typedef struct KIM_TemperatureUnit KIM_TemperatureUnit;
#endif

#ifndef KIM_TIME_UNIT_DEFINED_
#define KIM_TIME_UNIT_DEFINED_

typedef struct KIM_TimeUnit KIM_TimeUnit;
#endif

#ifndef KIM_COMPUTE_ARGUMENTS_DEFINED_
#define KIM_COMPUTE_ARGUMENTS_DEFINED_

typedef struct KIM_ComputeArguments KIM_ComputeArguments;
#endif


#ifndef KIM_MODEL_DEFINED_
#define KIM_MODEL_DEFINED_

typedef struct KIM_Model KIM_Model;
#endif

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);

void KIM_Model_Destroy(KIM_Model ** const model);

int KIM_Model_IsRoutinePresent(KIM_Model const * const model,
                               KIM_ModelRoutineName const modelRoutineName,
                               int * const present,
                               int * const required);

void KIM_Model_GetInfluenceDistance(KIM_Model const * const model,
                                    double * const influenceDistance);

void KIM_Model_GetNeighborListPointers(
    KIM_Model const * const model,
    int * const numberOfNeighborLists,
    double const ** const cutoffs,
    int const ** const modelWillNotRequestNeighborsOfNoncontributingParticles);

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);

int KIM_Model_ComputeArgumentsCreate(
    KIM_Model const * const model,
    KIM_ComputeArguments ** const computeArguments);

int KIM_Model_ComputeArgumentsDestroy(
    KIM_Model const * const model,
    KIM_ComputeArguments ** const computeArguments);

int KIM_Model_Compute(KIM_Model const * const model,
                      KIM_ComputeArguments const * const computeArguments);

int KIM_Model_Extension(KIM_Model * const model,
                        char const * const extensionID,
                        void * const extensionStructure);

int KIM_Model_ClearThenRefresh(KIM_Model * const model);

int KIM_Model_WriteParameterizedModel(KIM_Model const * const model,
                                      char const * const path,
                                      char const * const modelName);

int KIM_Model_GetSpeciesSupportAndCode(KIM_Model const * const model,
                                       KIM_SpeciesName const speciesName,
                                       int * const speciesIsSupported,
                                       int * const code);

void KIM_Model_GetNumberOfParameters(KIM_Model const * const model,
                                     int * const numberOfParameters);

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);

int KIM_Model_GetParameterInteger(KIM_Model const * const model,
                                  int const parameterIndex,
                                  int const arrayIndex,
                                  int * const parameterValue);

int KIM_Model_GetParameterDouble(KIM_Model const * const model,
                                 int const parameterIndex,
                                 int const arrayIndex,
                                 double * const parameterValue);

int KIM_Model_SetParameterInteger(KIM_Model * const model,
                                  int const parameterIndex,
                                  int const arrayIndex,
                                  int const parameterValue);

int KIM_Model_SetParameterDouble(KIM_Model * const model,
                                 int const parameterIndex,
                                 int const arrayIndex,
                                 double const parameterValue);

void KIM_Model_SetSimulatorBufferPointer(KIM_Model * const model,
                                         void * const ptr);

void KIM_Model_GetSimulatorBufferPointer(KIM_Model const * const model,
                                         void ** const ptr);

char const * KIM_Model_ToString(KIM_Model const * const model);

void KIM_Model_SetLogID(KIM_Model * const model, char const * const logID);

void KIM_Model_PushLogVerbosity(KIM_Model * const model,
                                KIM_LogVerbosity const logVerbosity);

void KIM_Model_PopLogVerbosity(KIM_Model * const model);

#endif /* KIM_MODEL_H_ */