KIM_SimulatorModel.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.git repository.                  */
/*                                                                            */


#ifndef KIM_SIMULATOR_MODEL_H_
#define KIM_SIMULATOR_MODEL_H_

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

typedef struct KIM_LogVerbosity KIM_LogVerbosity;
#endif

#ifndef KIM_SIMULATOR_MODEL_DEFINED_
#define KIM_SIMULATOR_MODEL_DEFINED_

typedef struct KIM_SimulatorModel KIM_SimulatorModel;
#endif

int KIM_SimulatorModel_Create(char const * const simulatorModelName,
                              KIM_SimulatorModel ** const simulatorModel);

void KIM_SimulatorModel_Destroy(KIM_SimulatorModel ** const simulatorModel);

void KIM_SimulatorModel_GetSimulatorNameAndVersion(
    KIM_SimulatorModel const * const simulatorModel,
    char const ** const simulatorName,
    char const ** const simulatorVersion);

void KIM_SimulatorModel_GetNumberOfSupportedSpecies(
    KIM_SimulatorModel const * const simulatorModel,
    int * const numberOfSupportedSpecies);

int KIM_SimulatorModel_GetSupportedSpecies(
    KIM_SimulatorModel const * const simulatorModel,
    int const index,
    char const ** const speciesName);

void KIM_SimulatorModel_OpenAndInitializeTemplateMap(
    KIM_SimulatorModel const * const simulatorModel);

int KIM_SimulatorModel_TemplateMapIsOpen(
    KIM_SimulatorModel const * const simulatorModel);

int KIM_SimulatorModel_AddTemplateMap(
    KIM_SimulatorModel const * const simulatorModel,
    char const * const key,
    char const * const value);

void KIM_SimulatorModel_CloseTemplateMap(
    KIM_SimulatorModel const * const simulatorModel);

void KIM_SimulatorModel_GetNumberOfSimulatorFields(
    KIM_SimulatorModel const * const simulatorModel,
    int * const numberOfSimulatorFields);

int KIM_SimulatorModel_GetSimulatorFieldMetadata(
    KIM_SimulatorModel const * const simulatorModel,
    int const fieldIndex,
    int * const extent,
    char const ** const fieldName);

int KIM_SimulatorModel_GetSimulatorFieldLine(
    KIM_SimulatorModel const * const simulatorModel,
    int const fieldIndex,
    int const lineIndex,
    char const ** const lineValue);

void KIM_SimulatorModel_GetParameterFileDirectoryName(
    KIM_SimulatorModel const * const simulatorModel,
    char const ** const directoryName);

void KIM_SimulatorModel_GetSpecificationFileName(
    KIM_SimulatorModel const * const simulatorModel,
    char const ** const specificationFileName);

void KIM_SimulatorModel_GetNumberOfParameterFiles(
    KIM_SimulatorModel const * const simulatorModel,
    int * const numberOfParameterFiles);

int KIM_SimulatorModel_GetParameterFileName(
    KIM_SimulatorModel const * const simulatorModel,
    int const index,
    char const ** const parameterFileName);

int KIM_SimulatorModel_GetParameterFileBasename(
    KIM_SimulatorModel const * const simulatorModel,
    int const index,
    char const ** const parameterFileBasename);

void KIM_SimulatorModel_SetSimulatorBufferPointer(
    KIM_SimulatorModel * const simulatorModel, void * const ptr);

void KIM_SimulatorModel_GetSimulatorBufferPointer(
    KIM_SimulatorModel const * const simulatorModel, void ** const ptr);

char const *
KIM_SimulatorModel_ToString(KIM_SimulatorModel const * const simulatorModel);

void KIM_SimulatorModel_SetLogID(KIM_SimulatorModel * const simulatorModel,
                                 char const * const logID);

void KIM_SimulatorModel_PushLogVerbosity(
    KIM_SimulatorModel * const simulatorModel,
    KIM_LogVerbosity const logVerbosity);

void KIM_SimulatorModel_PopLogVerbosity(
    KIM_SimulatorModel * const simulatorModel);

#endif /* KIM_SIMULATOR_MODEL_H_ */