rpc/scft/sweep/Sweep.h

#ifndef RPC_SWEEP_H
#define RPC_SWEEP_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 <pscf/sweep/SweepTmpl.h>          // base class template
#include <rpc/scft/sweep/BasisFieldState.h>    // base class template parameter
#include "SweepParameter.h" // parameter class
#include <util/global.h>
 
namespace Pscf {
namespace Rpc {
 
   using namespace Util;

   template <int D>
   class Sweep : public SweepTmpl< BasisFieldState<D> >
   {
 
   public:

      Sweep();

      Sweep(System<D>& system);

      ~Sweep();

      void setSystem(System<D>& system);

      virtual void readParameters(std::istream& in);
 
      // Public members inherited from base class template SweepTmpl
      using SweepTmpl< BasisFieldState<D> >::addParameterTypes;
      using SweepTmpl< BasisFieldState<D> >::addParameterType;
      using SweepTmpl< BasisFieldState<D> >::historyCapacity;
      using SweepTmpl< BasisFieldState<D> >::historySize;
      using SweepTmpl< BasisFieldState<D> >::nAccept;
      using SweepTmpl< BasisFieldState<D> >::state;
      using SweepTmpl< BasisFieldState<D> >::s;
      using SweepTmpl< BasisFieldState<D> >::c;
 
   protected:
 
      // Protected member functions

      virtual void checkAllocation(BasisFieldState<D>& state);

      virtual void setup();

      virtual void setParameters(double sNew) = 0;

      virtual void extrapolate(double sNew);

      virtual int solve(bool isContinuation);

      virtual void reset();

      virtual void getSolution();

      virtual void cleanup();

      bool hasSystem()
      {  return (bool)(systemPtr_); }

      System<D>& system()
      {
         UTIL_CHECK(systemPtr_);  
         return *systemPtr_; 
      }
 
      // Protected variables writeCGrid_, writeCBasis_ and writeWGrid_
      // control which converged fields will be written to files after
      // solution of each SCFT solution within a sweep.

      bool writeCRGrid_;

      bool writeCBasis_;

      bool writeWRGrid_;
 
      // Protected member variables inherited from base classes
      using SweepTmpl< BasisFieldState<D> >::ns_;
      using SweepTmpl< BasisFieldState<D> >::baseFileName_;
      using SweepTmpl< BasisFieldState<D> >::initialize;
      using SweepTmpl< BasisFieldState<D> >::setCoefficients;
      using ParamComposite::readOptional;
 
   private:

      BasisFieldState<D> trial_;

      FSArray<double, 6> unitCellParameters_;

      std::ofstream logFile_;

      System<D>* systemPtr_;

      void outputSolution();

      void outputSummary(std::ostream&);
 
   };
 
} // namespace Rpc
} // namespace Pscf
#endif