tools/chemistry/Molecule.h

#ifndef TOOLS_MOLECULE_H
#define TOOLS_MOLECULE_H

/*
* Simpatico - Simulation Package for Polymeric and Molecular Liquids
*
* Copyright 2010 - 2017, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/

#include <util/space/Vector.h>     // members
#include <util/global.h>           // error handling

namespace Tools
{

   using namespace Util;

   struct Atom;
   class Species;

   class Molecule
   {
   public:

      Molecule();

      Species& species() const;

      int id() const;

      Atom& atom(int id) const;

      bool isActive() const;

   private:

      Atom** atoms_;

      Species* speciesPtr_;

      int id_;

      int nAtom_;

   //friends:

      friend class Species;

   };

   // Inline functions

   inline Species& Molecule::species() const
   {
      assert(speciesPtr_);
      return *speciesPtr_;
   }

   inline int Molecule::id() const
   {  return id_; }

   inline Atom& Molecule::atom(int id) const
   {
      assert(id >= 0);
      assert(id < nAtom_);
      assert(atoms_[id]);
      return *(atoms_[id]);
   }

   inline bool Molecule::isActive() const
   {  return (bool)nAtom_; }

}
#endif