KIM_ModelCreate.hpp

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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_HPP_
#define KIM_MODEL_CREATE_HPP_

#include <sstream>
#include <string>

#ifndef KIM_FUNCTION_TYPES_HPP_
#include "KIM_FunctionTypes.hpp"  // IWYU pragma: export
#endif

namespace KIM
{
// Forward declarations
class LogVerbosity;
class LanguageName;
class Numbering;
class ModelRoutineName;
class SpeciesName;
class LengthUnit;
class EnergyUnit;
class ChargeUnit;
class TemperatureUnit;
class TimeUnit;
class ModelCreateImplementation;


class ModelCreate
{
 public:
  int SetModelNumbering(Numbering const numbering);

  void SetInfluenceDistancePointer(double const * const influenceDistance);

  void SetNeighborListPointers(
      int const numberOfNeighborLists,
      double const * const cutoffs,
      int const * const modelWillNotRequestNeighborsOfNoncontributingParticles);


  int SetRoutinePointer(ModelRoutineName const modelRoutineName,
                        LanguageName const languageName,
                        int const required,
                        Function * const fptr);

  int SetSpeciesCode(SpeciesName const speciesName, int const code);

  int SetParameterPointer(int const extent,
                          int * const ptr,
                          std::string const & name,
                          std::string const & description);

  int SetParameterPointer(int const extent,
                          double * const ptr,
                          std::string const & name,
                          std::string const & description);

  void SetModelBufferPointer(void * const ptr);

  int SetUnits(LengthUnit const lengthUnit,
               EnergyUnit const energyUnit,
               ChargeUnit const chargeUnit,
               TemperatureUnit const temperatureUnit,
               TimeUnit const timeUnit);

  static int ConvertUnit(LengthUnit const fromLengthUnit,
                         EnergyUnit const fromEnergyUnit,
                         ChargeUnit const fromChargeUnit,
                         TemperatureUnit const fromTemperatureUnit,
                         TimeUnit const fromTimeUnit,
                         LengthUnit const toLengthUnit,
                         EnergyUnit const toEnergyUnit,
                         ChargeUnit const toChargeUnit,
                         TemperatureUnit const toTemperatureUnit,
                         TimeUnit const toTimeUnit,
                         double const lengthExponent,
                         double const energyExponent,
                         double const chargeExponent,
                         double const temperatureExponent,
                         double const timeExponent,
                         double * const conversionFactor);

  void LogEntry(LogVerbosity const logVerbosity,
                std::string const & message,
                int const lineNumber,
                std::string const & fileName) const;

  void LogEntry(LogVerbosity const logVerbosity,
                std::stringstream const & message,
                int const lineNumber,
                std::string const & fileName) const;

  std::string const & ToString() const;

 private:
  // do not allow copy constructor or operator=
  ModelCreate(ModelCreate const &);
  void operator=(ModelCreate const &);

  ModelCreate();
  ~ModelCreate();

  ModelCreateImplementation * pimpl;
};  // class ModelCreate
}  // namespace KIM

#endif  // KIM_MODEL_CREATE_HPP_