r1d/System.h

#ifndef R1D_SYSTEM_H
#define R1D_SYSTEM_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 <r1d/misc/FieldIo.h>             // member
#include <r1d/solvers/Mixture.h>          // member
#include <r1d/domain/Domain.h>            // member
#include <pscf/homogeneous/Mixture.h>      // member
#include <util/misc/FileMaster.h>          // member
#include <util/containers/DArray.h>        // member template
#include <util/containers/Array.h>         // function parameter
 
namespace Pscf {
 
   class Interaction;
 
namespace R1d
{
 
   class Iterator;
   class IteratorFactory;
   class Sweep;
   class SweepFactory;
   using namespace Util;
 
   class System : public ParamComposite
   {
 
   public:
 
      typedef DArray<double> Field;
 
      typedef DArray<double> WField;
 
      typedef DArray<double> CField;
 
 
      System();
 
      ~System();
 
 
      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();
   
      int iterate(bool isContinuation = false);
   
      void sweep();
 
 
 
      void computeFreeEnergy();
 
      double fHelmholtz() const;
 
      double pressure() const;
 
 
 
      void writeParamNoSweep(std::ostream& out) const;
 
      void writeThermo(std::ostream& out) const;
 
 
      
      void writeW(std::string const & filename) const;
   
      void writeC(std::string const & filename) const;
   
      void writeBlockC(std::string  const & filename) const;
      
      void writeQSlice(std::string const & filename,
                       int polymerId, int blockId,
                       int directionId, int segmentId)  const;
 
      void writeQTail(std::string const & filename, int polymerId,
                      int blockId, int directionId)  const;
 
      void writeQ(std::string const & filename, int polymerId,
                  int blockId, int directionId)  const;
 
      void writeQAll(std::string const & basename) const;
 
 
 
      DArray<WField>& wFields();
 
      DArray<WField> const & wFields() const;
 
      WField& wField(int monomerId);
 
      WField const & wField(int monomerId) const;
 
      DArray<CField>& cFields();
 
      DArray<CField> const & cFields() const;
 
      CField& cField(int monomerId);
 
      CField const & cField(int monomerId) const;
 
 
      Mixture& mixture();
 
      Mixture const & mixture() const;
 
      Interaction & interaction();
 
      Interaction const & interaction() const;
 
      Domain& domain();
 
      Iterator& iterator();
 
      Homogeneous::Mixture& homogeneous();
 
      FileMaster& fileMaster();
 
 
   private:
 
      Mixture mixture_;
 
      Domain domain_;
 
      FileMaster fileMaster_;
 
      FieldIo fieldIo_;
 
      Homogeneous::Mixture homogeneous_;
 
      Interaction* interactionPtr_;
 
      Iterator* iteratorPtr_;
 
      IteratorFactory* iteratorFactoryPtr_;
 
      Sweep* sweepPtr_;
 
      SweepFactory* sweepFactoryPtr_;
 
      DArray<WField> wFields_;
 
      DArray<CField> cFields_;
 
      mutable DArray<double> f_;
 
      mutable DArray<double> c_;
 
      double fHelmholtz_;
 
      double fIdeal_;
 
      double fInter_;
 
      double pressure_;
 
      bool hasMixture_;
 
      bool hasDomain_;
 
      bool hasFields_;
 
      bool hasSweep_;
 
      // Private member functions
 
      void allocateFields();
 
      void initHomogeneous();
 
      void readEcho(std::istream& in, std::string& string) const;
 
   };
 
   // Inline member functions
 
   /*
   * Get the associated Mixture object by reference.
   */
   inline Mixture& System::mixture()
   { return mixture_; }
 
   /*
   * Get the associated Mixture object by const reference.
   */
   inline Mixture const & System::mixture() const
   { return mixture_; }
 
   /*
   * Get the Interaction (excess free energy model).
   */
   inline Interaction & System::interaction()
   {
      UTIL_ASSERT(interactionPtr_);
      return *interactionPtr_;
   }
 
   /*
   * Get the Interaction (excess free energy) by const reference.
   */
   inline Interaction const & System::interaction() const
   {
      UTIL_ASSERT(interactionPtr_);
      return *interactionPtr_;
   }
 
   /*
   * Get the spatial Domain.
   */
   inline Domain& System::domain()
   { return domain_; }
 
   /*
   * Get the Homogeneous::Mixture object.
   */
   inline 
   Homogeneous::Mixture& System::homogeneous()
   {  return homogeneous_; }
 
   /*
   * Get the Iterator.
   */
   inline Iterator& System::iterator()
   {
      UTIL_ASSERT(iteratorPtr_);
      return *iteratorPtr_;
   }
 
   /*
   * Get the FileMaster.
   */
   inline FileMaster& System::fileMaster()
   {  return fileMaster_; }
 
   /*
   * Get an array of all monomer excess chemical potential fields.
   */
   inline 
   DArray< System::WField >& System::wFields()
   {  return wFields_; }
 
   /*
   * Get a const array of all monomer excess chemical potential fields.
   */
   inline 
   DArray< System::WField > const & System::wFields() const
   {  return wFields_; }
 
   /*
   * Get a single monomer excess chemical potential field.
   */
   inline 
   System::WField& System::wField(int id)
   {  return wFields_[id]; }
 
   /*
   * Get a single const monomer excess chemical potential field.
   */
   inline 
   System::WField const & System::wField(int id) const
   {  return wFields_[id]; }
 
   /*
   * Get array of all monomer concentration fields.
   */
   inline
   DArray< System::CField >& System::cFields()
   {  return cFields_; }
 
   /*
   * Get const array of all monomer concentration fields.
   */
   inline
   DArray< System::CField > const & System::cFields() const
   {  return cFields_; }
 
   /*
   * Get a single monomer concentration field.
   */
   inline System::CField& System::cField(int id)
   {  return cFields_[id]; }
 
   /*
   * Get a single const monomer concentration field.
   */
   inline System::CField const & System::cField(int id) const
   {  return cFields_[id]; }
 
   /*
   * Get precomputed Helmoltz free energy per monomer / kT.
   */
   inline double System::fHelmholtz() const
   {  return fHelmholtz_; }
 
   /*
   * Get precomputed pressure (units of kT / monomer volume).
   */
   inline double System::pressure() const
   {  return pressure_; }
 
} // namespace R1d
} // namespace Pscf
#endif