cp/system/System.h

#ifndef PRDC_CL_SYSTEM_H
#define PRDC_CL_SYSTEM_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 <util/param/ParamComposite.h>   // base class
#include <pscf/chem/PolymerModel.h>      // member
 
// Forward declarations
namespace Util {
   class FileMaster;
   template <typename E, int N> class FSArray;
}
namespace Pscf {
   namespace Prdc {
      template <int D> class UnitCell;
   }
}
 
namespace Pscf {
namespace Cp {
 
   // Namespaces that may be used implicitly
   using namespace Util;
   using namespace Prdc;

   template <int D, class T>
   class System : public ParamComposite
   {
 
   public:
 
      // Public type name aliases
      using MixtureT = typename T::Mixture;
      using InteractionT = typename T::Interaction;
      using DomainT = typename T::Domain;
      using WFieldsT = typename T::WFields;  // chemical pot. fields
      using CFieldsT = typename T::CFields;  // concentration fields
      using CFieldT = typename T::CField;    // complex field type


      System(typename T::System& system);

      ~System();
 
      // Suppress several compiler-generated member functions
      System() = delete;
      System(System<D,T> const &) = delete;
      System<D,T>& operator = (System<D,T> const & ) = delete;


      void setOptions(int argc, char **argv);

      virtual void readParam(std::istream& in);

      void readParam();

      virtual void readParameters(std::istream& in);

      void readCommands(std::istream& in);

      void readCommands();


      void compute(bool needStress = false);

      void simulate(int nStep);

      void clearCFields();


      void setUnitCell(UnitCell<D> const & unitCell);

      void setUnitCell(FSArray<double, 6> const & parameters);

      void clearUnitCellData();


      typename T::CFields const & c() const;

      typename T::WFields& w();

      typename T::WFields const & w() const;


      typename T::Mixture const & mixture() const;
 
      #if 0 // Delay implementation until needed, if ever
      typename T::MixtureModifier& mixtureModifier();
      #endif

      typename T::Interaction& interaction();

      typename T::Interaction const & interaction() const;

      typename T::Domain const & domain() const;
 
      #if 0 // Delay until Simulator class is finished
      typename T::Simulator& simulator();

      typename T::Simulator const & simulator() const;
      #endif

      FileMaster& fileMaster();

      FileMaster const & fileMaster() const;

      #if 0

      void writeTimers(std::ostream& out) const;

      void clearTimers();

      #endif
 
   protected:

      virtual void setThreadCount(int nThread)
      {};
 
   private:
 
      // Component objects

      typename T::WFields w_;

      typename T::CFields c_;
 
      // Pointers to associated objects

      typename T::System* systemPtr_;

      typename T::Mixture* mixturePtr_;
 
      #if 0  // Skip, for now
      typename T::MixtureModifier* mixtureModifierPtr_;
      #endif

      typename T::Domain* domainPtr_;

      typename T::Interaction* interactionPtr_;
 
      #if 0 // Comment out until Simulator class is finished
      typename T::Simulator* simulatorPtr_;
      #endif

      FileMaster* fileMasterPtr_;

      PolymerModel::Type polymerModel_;
 
      // Boolean state variables

      bool isAllocated_;

      bool hasMixture_;
 
      // Private member functions

      typename T::Mixture & mixture_();

      typename T::Domain& domain_();

      void allocateFields();

      void readEcho(std::istream& in, std::string& string) const;

      void readEcho(std::istream& in, double& value) const;
 
   };
 
   // Inline member functions
 
   // Get the Mixture (const).
   template <int D, class T> inline 
   typename T::Mixture const & System<D,T>::mixture() const
   {  return *mixturePtr_; }
 
   #if 0 // Delay or skip
   // Get the MixtureModifier (non-const).
   template <int D, class T> inline 
   typename T::MixtureModifier& System<D,T>::mixtureModifier()
   {
      UTIL_ASSERT(mixtureModifierPtr_);
      return *mixtureModifierPtr_;
   }
   #endif
 
   // Get the %Interaction (non-const).
   template <int D, class T> inline 
   typename T::Interaction& System<D,T>::interaction()
   {
      UTIL_ASSERT(interactionPtr_);
      return *interactionPtr_;
   }
 
   // Get the %Interaction (const).
   template <int D, class T> inline 
   typename T::Interaction const & System<D,T>::interaction() const
   {
      UTIL_ASSERT(interactionPtr_);
      return *interactionPtr_;
   }
 
   // Get the Domain (const).
   template <int D, class T> inline 
   typename T::Domain const & System<D,T>::domain() const
   {  return *domainPtr_; }
 
   #if 0 // Comment out until Simulator class is finished
   // Get the Simulator (non-const).
   template <int D, class T> inline 
   typename T::Simulator& System<D,T>::simulator()
   {
      UTIL_ASSERT(simulatorPtr_);
      return *simulatorPtr_;
   }
 
   // Get the Simulator (const).
   template <int D, class T> inline 
   typename T::Simulator const & System<D,T>::simulator() const
   {
      UTIL_ASSERT(simulatorPtr_);
      return *simulatorPtr_;
   }
   #endif
 
   // Get the FileMaster (non-const).
   template <int D, class T> inline 
   FileMaster& System<D,T>::fileMaster()
   {  return *fileMasterPtr_; }
 
   // Get the FileMaster (const).
   template <int D, class T> inline 
   FileMaster const & System<D,T>::fileMaster() const
   {  return *fileMasterPtr_; }
 
   // Get the container of c fields (const).
   template <int D, class T> inline
   typename T::CFields const & System<D,T>::c() const
   {  return c_; }
 
   // Get the container of w fields (non-const).
   template <int D, class T> inline
   typename T::WFields& System<D,T>::w()
   {  return w_; }
 
   // Get the container of w fields (const).
   template <int D, class T> inline
   typename T::WFields const & System<D,T>::w() const
   {  return w_; }
 
   // Private inline functions:
 
   // Get the Mixture (non-const).
   template <int D, class T> inline 
   typename T::Mixture & System<D,T>::mixture_() 
   {  return *mixturePtr_; }
 
   // Get the Domain (non-const).
   template <int D, class T> inline 
   typename T::Domain & System<D,T>::domain_() 
   {  return *domainPtr_; }
 
} // namespace Cp
} // namespace Pscf
#endif