Molecule.h

#ifndef PSCF_HOMOGENEOUS_MOLECULE_H
#define PSCF_HOMOGENEOUS_MOLECULE_H
 
/*
* PSCF - Polymer Self-Consistent Field Theory
*
* Copyright 2016 - 2022, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/
 
#include <util/param/ParamComposite.h>   // base class
 
#include <pscf/homogeneous/Clump.h>      // member template argument
#include <util/containers/Pair.h>        // member template
#include <util/containers/DArray.h>      // member template
 
#include <cmath>
 
namespace Pscf { 
   namespace Homogeneous { 
   
      using namespace Util;
   
      class Molecule : public Util::ParamComposite
      {
   
      public:
   
         Molecule();
    
         ~Molecule();
   
         virtual void readParameters(std::istream& in);
 
         void setNClump(int nClump);
   
         void computeSize();
   
 
   
         Clump& clump(int id);
   
         Clump const & clump(int id) const;
   
         int nClump() const; 
   
         double size() const;
   
   
      private:
   
         DArray<Clump> clumps_;
   
         int nClump_;
   
         double size_;
 
         bool hasSize_;
   
      };
   
   }
 
   /*
   * Number of clumps.
   */
   inline int Homogeneous::Molecule::nClump() const
   {  return nClump_; }
 
   /*
   * Total size of all clumps = volume / reference volume
   */
   inline double Homogeneous::Molecule::size() const
   {
      UTIL_CHECK(hasSize_);
      return size_; 
   }
 
   /*
   * Get a specified Clump (non-constant reference)
   */
   inline Homogeneous::Clump& Homogeneous::Molecule::clump(int id)
   {  return clumps_[id]; }
 
   /*
   * Get a specified Clump (constant reference)
   */
   inline const Homogeneous::Clump& Homogeneous::Molecule::clump(int id) const
   {  return clumps_[id]; }
 
}
#endif