ScftThermoTmpl.h

#ifndef PRDC_SCFT_THERMO_TMPL_H
#define PRDC_SCFT_THERMO_TMPL_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 "SystemConstRefTmpl.h"
#include <util/global.h>
#include <iostream>
 
namespace Pscf {
namespace Prdc {

   template <int D, class ST>
   class ScftThermoTmpl : protected SystemConstRefTmpl<ST>
   {
 
   public:

      using Base = SystemConstRefTmpl<ST>;

      using SystemT = typename Base::SystemT;
 
      // Public member functions

      ScftThermoTmpl(SystemT const & system);

      virtual ~ScftThermoTmpl();


      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:
 
      // Protected inherited type name aliases.
      using MixtureT = typename Base::MixtureT;
      using InteractionT = typename Base::InteractionT;
      using DomainT = typename Base::DomainT;
      using WFieldsT = typename Base::WFieldsT;
      using CFieldsT = typename Base::CFieldsT;
      using MaskT = typename Base::MaskT;
      using RFieldT = typename Base::RFieldT;
 
      // Protected inherited member functions
      using Base::system;
      using Base::mixture;
      using Base::interaction;
      using Base::domain;
      using Base::c;
      using Base::w;
      using Base::h;
      using Base::mask;
      using Base::fileMaster;

      virtual
      double innerProduct(RFieldT const & A, RFieldT const & B) const
      {  return 0.0; };
 
   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 ST>
   inline double ScftThermoTmpl<D,ST>::fHelmholtz() const
   {
      UTIL_CHECK(hasData_);
      return fHelmholtz_;
   }
 
   // Get the ideal gas contribution to fHelmholtz.
   template <int D, class ST>
   inline double ScftThermoTmpl<D,ST>::fIdeal() const
   {
      UTIL_CHECK(hasData_);
      return fIdeal_;
   }
 
   // Get the interaction contribution to fHelmholtz.
   template <int D, class ST>
   inline double ScftThermoTmpl<D,ST>::fInter() const
   {
      UTIL_CHECK(hasData_);
      return fInter_;
   }
 
   // Get the external field contribution to fHelmholtz.
   template <int D, class ST>
   inline double ScftThermoTmpl<D,ST>::fExt() const
   {
      UTIL_CHECK(hasData_);
      return fExt_;
   }
 
   // Get the precomputed pressure (units of kT / monomer volume).
   template <int D, class ST>
   inline double ScftThermoTmpl<D,ST>::pressure() const
   {
      UTIL_CHECK(hasData_);
      return pressure_;
   }
 
   // Have free energies and pressure been computed?
   template <int D, class ST>
   inline bool ScftThermoTmpl<D,ST>::hasData() const
   {  return hasData_; }
 
} // namespace Prdc
} // namespace Pscf
#endif