scft/ScftThermo.h

#ifndef RP_SCFT_THERMO_H
#define RP_SCFT_THERMO_H
 
/*
* PSCF - Polymer Self-Consistent Field
*
* Copyright 2015 - 2025, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/
 
#include <rp/system/SystemConstRef.h>
#include <util/global.h>
#include <iostream>
 
namespace Pscf {
namespace Rp {
 
   using namespace Util;

   template <int D, class T>
   class ScftThermo : protected T::SystemConstRef
   {
 
   public:


      void compute();

      void clear();


      bool hasData() const;

      double fHelmholtz() const;

      double fIdeal() const;

      double fInter() const;

      double fExt() const;

      double pressure() const;

      void write(std::ostream& out);

 
   protected:

      using SystemConstRefT = typename T::SystemConstRef;

      using SystemT = typename T::System;
 
      // Protected inherited type name aliases.
      using MixtureT = typename T::Mixture;
      using InteractionT = typename T::Interaction;
      using DomainT = typename T::Domain;
      using WFieldsT = typename T::WFields;
      using CFieldsT = typename T::CFields;
      using MaskT = typename T::Mask;
      using RFieldT = typename T::RField;

      ScftThermo(SystemT const & system);

      ~ScftThermo();
 
      // Protected inherited member functions
      using SystemConstRefT::system;
      using SystemConstRefT::mixture;
      using SystemConstRefT::interaction;
      using SystemConstRefT::domain;
      using SystemConstRefT::c;
      using SystemConstRefT::w;
      using SystemConstRefT::h;
      using SystemConstRefT::mask;
      using SystemConstRefT::fileMaster;
 
   private:

      double fHelmholtz_;

      double fIdeal_;

      double fInter_;

      double fExt_;

      double pressure_;

      bool hasData_;
 
   };
 
   // Inline member functions
 
   // Get the Helmholtz free energy per monomer / kT.
   template <int D, class T>
   inline double ScftThermo<D,T>::fHelmholtz() const
   {
      UTIL_CHECK(hasData_);
      return fHelmholtz_;
   }
 
   // Get the ideal gas contribution to fHelmholtz.
   template <int D, class T>
   inline double ScftThermo<D,T>::fIdeal() const
   {
      UTIL_CHECK(hasData_);
      return fIdeal_;
   }
 
   // Get the interaction contribution to fHelmholtz.
   template <int D, class T>
   inline double ScftThermo<D,T>::fInter() const
   {
      UTIL_CHECK(hasData_);
      return fInter_;
   }
 
   // Get the external field contribution to fHelmholtz.
   template <int D, class T>
   inline double ScftThermo<D,T>::fExt() const
   {
      UTIL_CHECK(hasData_);
      return fExt_;
   }
 
   // Get the precomputed pressure (units of kT / monomer volume).
   template <int D, class T>
   inline double ScftThermo<D,T>::pressure() const
   {
      UTIL_CHECK(hasData_);
      return pressure_;
   }
 
   // Have free energies and pressure been computed?
   template <int D, class T>
   inline bool ScftThermo<D,T>::hasData() const
   {  return hasData_; }
 
} // namespace Rp
} // namespace Pscf
#endif