text: /*
   * This file is part of the GROMACS molecular simulation package.
   *
   * Copyright (c) 2010,2014,2018,2019,2020,2021, by the GROMACS development team, led by
   * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   * and including many others, as listed in the AUTHORS file in the
   * top-level source directory and at http://www.gromacs.org.
   *
   * GROMACS 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.
   *
   * GROMACS 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 GROMACS; if not, see
   * http://www.gnu.org/licenses, or write to the Free Software Foundation,
   * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
   *
   * If you want to redistribute modifications to GROMACS, please
   * consider that scientific software is very special. Version
   * control is crucial - bugs must be traceable. We will be happy to
   * consider code for inclusion in the official distribution, but
   * derived work must not be called official GROMACS. Details are found
   * in the README & COPYING files - if they are missing, get the
   * official version at http://www.gromacs.org.
   *
   * To help us fund GROMACS development, we humbly ask that you cite
   * the research papers on the package. Check out http://www.gromacs.org.
   */
  #ifndef GMX_TOPOLOGY_RESIDUETYPES_H
  #define GMX_TOPOLOGY_RESIDUETYPES_H
  
  #include <string>
  #include <unordered_map>
  
  #include "gromacs/utility/basedefinitions.h"
  #include "gromacs/utility/stringutil.h"
  
  /*! \brief Convenience type aliases
   *
   * These are not as useful as strong types, but they will
   * help clarify usage to humans in some cases. */
  //! \{
  using ResidueName = std::string;
  using ResidueType = std::string;
  //! \}
  
  /*! \brief Maps residue names to residue types
   *
   * The contents are typically loaded from share/top/residuetypes.dat
   * or similar file provided in the users's working directory.
   */
  using ResidueTypeMap =
          std::unordered_map<ResidueName, ResidueType, std::hash<ResidueName>, gmx::EqualCaseInsensitive>;
  
  /*! \brief
   * Add entry to ResidueTypeMap if unique.
   *
   * \param[in] residueTypeMap Map to which to add new name+type entry
   * \param[in] residueName    Name of new residue.
   * \param[in] residueType    Type of new residue.
   */
  void addResidue(ResidueTypeMap* residueTypeMap, const ResidueName& residueName, const ResidueType& residueType);
  
  /*! \brief Returns a ResidueTypeMap filled from a file
   *
   * The value of the parameter is typically "residuetypes.dat" which
   * treats that as a GROMACS library file, ie. loads it from the working
   * directory or from "share/top" corresponding to the sourced GMXRC.
   *
   * \param[in] residueTypesDatFilename Library file to read and from which to fill the returned map
   */
  ResidueTypeMap residueTypeMapFromLibraryFile(const std::string& residueTypesDatFilename);
  
  /*! \brief
   * Checks if the indicated \p residueName is of \p residueType.
   *
   * \param[in] residueTypeMap Map to search
   * \param[in] residueName    Residue that should be checked.
   * \param[in] residueType    Which ResidueType the residue should have.
   * \returns If the check was successful.
   */
  bool namedResidueHasType(const ResidueTypeMap& residueTypeMap,
                           const ResidueName&    residueName,
                           const ResidueType&    residueType);
  
  /*! \brief
   * Return the residue type if a residue with that name exists, or "Other"
   *
   * \param[in] residueTypeMap Map to search
   * \param[in] residueName    Name of the residue to search for.
   * \returns The residue type of any matching residue, or "Other"
   */
  ResidueType typeOfNamedDatabaseResidue(const ResidueTypeMap& residueTypeMap, const ResidueName& residueName);
  
  #endif
  