pspc/iterator/Iterator.h

#ifndef PSPC_ITERATOR_H
#define PSPC_ITERATOR_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 <util/containers/FSArray.h>
#include <util/global.h>                  
 
namespace Pscf {
namespace Pspc
{
 
   template <int D>
   class System;
 
   using namespace Util;
 
   template <int D>
   class Iterator : public ParamComposite
   {
 
   public:
 
      Iterator();
 
      Iterator(System<D>& system);
 
      ~Iterator();
 
      virtual int solve(bool isContinuation) = 0;
 
      bool isFlexible() const
      {  return (isFlexible_); }
 
      FSArray<bool,6> flexibleParams() const
      {  return flexibleParams_; }
 
      int nFlexibleParams() const;
 
   protected:
 
      System<D> const & system() const
      {  return *sysPtr_; }
 
      System<D>& system() 
      {  return *sysPtr_; }
 
      bool isFlexible_;
 
      void setFlexibleParams(FSArray<bool,6> const & flexParams);
 
      FSArray<bool,6> flexibleParams_;
 
   private:
 
      System<D>* sysPtr_;
      
   };
 
   // Inline member functions
 
   // Default constructor
   template <int D>
   inline Iterator<D>::Iterator()
   {  setClassName("Iterator"); }
 
   // Constructor
   template <int D>
   Iterator<D>::Iterator(System<D>& system)
    : sysPtr_(&system)
   {  setClassName("Iterator"); }
 
   // Destructor
   template <int D>
   Iterator<D>::~Iterator()
   {}
 
   // Get the number of flexible lattice parameters
   template <int D>
   int Iterator<D>::nFlexibleParams() const
   {
      UTIL_CHECK(flexibleParams_.size() == system().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;
      }
   }
 
} // namespace Pspc
} // namespace Pscf
#endif