rpg/scft/iterator/Iterator.h

#ifndef RPG_ITERATOR_H
#define RPG_ITERATOR_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 <rpg/scft/sweep/Sweep.h>
#include <prdc/environment/Environment.h>
#include <pscf/cuda/DeviceArray.h>
#include <util/param/ParamComposite.h>    // base class
#include <util/containers/FSArray.h>
#include <util/global.h>
 
namespace Pscf {
namespace Rpg
{
 
   template <int D>
   class System;
 
   using namespace Util;
 
   typedef Prdc::Cuda::DeviceArray<Prdc::Cuda::cudaReal> FieldCUDA;

   template <int D>
   class Iterator : public ParamComposite
   {
 
   public:

      Iterator();

      Iterator(System<D>& system);

      ~Iterator();

      virtual int solve(bool isContinuation) = 0;
      
      virtual void outputTimers(std::ostream& out) const = 0;
      
      virtual void clearTimers() = 0;

      bool isSymmetric() const;

      bool isFlexible() const;

      FSArray<bool,6> flexibleParams() const;

      int nFlexibleParams() const;
 
      void setFlexibleParams(FSArray<bool,6> const & flexParams);
 
      virtual double stress(int paramId) const;
 
   protected:

      bool isSymmetric_;

      bool isFlexible_;

      FSArray<bool,6> flexibleParams_;

      System<D>& system();

      System<D> const & system() const;
 
   private:

      System<D>* sysPtr_;
      
   };
 
   // Default constructor
   template<int D>
   inline Iterator<D>::Iterator()
   : isSymmetric_(false),
     isFlexible_(false),
     sysPtr_(nullptr)
   {  setClassName("Iterator"); }
 
   // Constructor
   template<int D>
   inline Iterator<D>::Iterator(System<D>& system)
   : isSymmetric_(false),
     isFlexible_(false),
     sysPtr_(&system)
   {  setClassName("Iterator"); }
 
   // Destructor
   template<int D>
   inline Iterator<D>::~Iterator()
   {}
 
   // Does this iterator use a symmetry-adapted Fourier basis?
   template<int D>
   inline bool Iterator<D>::isSymmetric() const
   {  return isSymmetric_; }
 
 
   // Is the unit cell flexible (true) or rigid (false) ?
   template<int D>
   inline bool Iterator<D>::isFlexible() const
   {  return isFlexible_; }
 
   // Get the array indicating which lattice parameters are flexible.
   template<int D>
   inline FSArray<bool,6> Iterator<D>::flexibleParams() const
   {  return flexibleParams_; }
 
   // Get the number of flexible lattice parameters
   template <int D>
   int Iterator<D>::nFlexibleParams() const
   {
      UTIL_CHECK(flexibleParams_.size() == 
                                system().domain().unitCell().nParameter());
      int nFlexParams = 0;
      for (int i = 0; i < flexibleParams_.size(); i++) {
         if (flexibleParams_[i]) nFlexParams++;
      }
      return nFlexParams;
   }
 
   // Set the array indicating which lattice parameters are flexible.
   template <int D>
   void Iterator<D>::setFlexibleParams(FSArray<bool,6> const & flexParams)
   {  
      flexibleParams_ = flexParams; 
      if (nFlexibleParams() == 0) {
         isFlexible_ = false;
      } else {
         isFlexible_ = true;
      }
   }
 
   // Return the stress used by this Iterator, for one lattice parameter.
   template <int D>
   double Iterator<D>::stress(int paramId) const
   {
      // Parameter must be flexible to access the stress
      UTIL_CHECK(flexibleParams_[paramId]);
 
      if (system().hasEnvironment()) {
         return system().environment().stress(paramId);
      } else {
         return system().mixture().stress(paramId);
      }
   }
 
   // Return reference to parent system.
   template<int D>
   inline System<D>& Iterator<D>::system() 
   {  return *sysPtr_; }
 
   // Return const reference to parent system.
   template<int D>
   inline System<D> const & Iterator<D>::system() const
   {  return *sysPtr_; }
 
} // namespace Rpg
} // namespace Pscf
#endif