KIM_ModelComputeArguments.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-2.4.2 package.
//
 
 
#ifndef KIM_MODEL_COMPUTE_ARGUMENTS_HPP_
#define KIM_MODEL_COMPUTE_ARGUMENTS_HPP_
 
#include <sstream>
#include <string>
 
namespace KIM
{
// Forward declarations
class LogVerbosity;
class ComputeArgumentName;
class ComputeCallbackName;
class ModelComputeArgumentsImplementation;
 

class ModelComputeArguments
{
 public:

  int GetNeighborList(int const neighborListIndex,
                      int const particleNumber,
                      int * const numberOfNeighbors,
                      int const ** const neighborsOfParticle) const;

  int ProcessDEDrTerm(double const de,
                      double const r,
                      double const * const dx,
                      int const i,
                      int const j) const;

  int ProcessD2EDr2Term(double const de,
                        double const * const r,
                        double const * const dx,
                        int const * const i,
                        int const * const j) const;

  int GetArgumentPointer(ComputeArgumentName const computeArgumentName,
                         int const ** const ptr) const;

  int GetArgumentPointer(ComputeArgumentName const computeArgumentName,
                         int ** const ptr) const;

  int GetArgumentPointer(ComputeArgumentName const computeArgumentName,
                         double const ** const ptr) const;

  int GetArgumentPointer(ComputeArgumentName const computeArgumentName,
                         double ** const ptr) const;

  int IsCallbackPresent(ComputeCallbackName const computeCallbackName,
                        int * const present) const;

  void SetModelBufferPointer(void * const ptr);

  void GetModelBufferPointer(void ** const ptr) const;

  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=
  ModelComputeArguments(ModelComputeArguments const &);
  void operator=(ModelComputeArguments const &);
 
  ModelComputeArguments();
  ~ModelComputeArguments();
 
  ModelComputeArgumentsImplementation * pimpl;
};  // class ModelComputeArguments
}  // namespace KIM
 
#endif  // KIM_MODEL_COMPUTE_ARGUMENTS_HPP_