Generator.h

#ifndef MCMD_GENERATOR_H
#define MCMD_GENERATOR_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 <simp/boundary/Boundary.h>  // typedef
#include <util/containers/Array.h>   // function argument, template

namespace Simp {
   class Species;
}

namespace McMd
{

   using namespace Util;
   using namespace Simp;

   class Simulation;
   class System;
   class Atom;
   class Molecule;
   class CellList;
   #ifdef SIMP_BOND
   class BondPotential;
   #endif

   class Generator 
   {
   public:

      // Non-static member functions

      Generator(Species& species, System& system);

      virtual ~Generator();

      #ifdef SIMP_BOND

      void setBondPotential(BondPotential& bondPotential);
      #endif

      virtual bool generate(int nMolecule,
                            Array<double> const & diameters,
                            CellList& cellList);

      // Static member function

      static
      void setupCellList(int atomCapacity, 
                         Boundary& boundary,
                         const Array<double>& diameters, 
                         CellList& cellList);

   protected:

      bool attemptPlaceAtom(Atom& atom, 
                            const Array<double>& diameters,
                            CellList& cellList);

      virtual
      bool attemptPlaceMolecule(Molecule& molecule, 
                                const Array<double>& diameters,
                                CellList& cellList) = 0;

      const Species& species();

      Simulation& simulation();

      System& system();

      const Boundary& boundary() const;

      #ifdef SIMP_BOND

      const BondPotential& bondPotential();
      #endif

   private:

      const Species* speciesPtr_;

      Simulation* simulationPtr_;

      System* systemPtr_;

      Boundary* boundaryPtr_;

      #ifdef SIMP_BOND
      const BondPotential* bondPotentialPtr_;
      #endif

   };

   // Inline functions

   /*
   * Get the associated Species by reference.
   */
   inline const Species& Generator::species()
   {  return *speciesPtr_; }

   inline Simulation& Generator::simulation()
   {  return *simulationPtr_; }

   /*
   * Get the associated System by reference.
   */
   inline System& Generator::system()
   {  return *systemPtr_; }

   /*
   * Get the associated Boundary by reference.
   */
   inline const Boundary& Generator::boundary() const
   {  return *boundaryPtr_; }

   #ifdef SIMP_BOND
   /*
   * Get the associated BondPotential by reference.
   */
   inline const BondPotential& Generator::bondPotential()
   {  return *bondPotentialPtr_; }
   #endif

}
#endif