pspc/iterator/AmIterator.h

#ifndef PSPC_AM_ITERATOR_H
#define PSPC_AM_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 "Iterator.h"                        // base class
#include <pscf/iterator/AmIteratorTmpl.h>    // base class template                
#include <pscf/iterator/AmbdInteraction.h>   // member variable
 
namespace Pscf {
namespace Pspc
{
 
   template <int D>
   class System;
 
   using namespace Util;
 
   template <int D>
   class AmIterator : public AmIteratorTmpl<Iterator<D>, DArray<double> >
   {
 
   public:
 
      AmIterator(System<D>& system);
 
      ~AmIterator();
 
      void readParameters(std::istream& in);
 
      // Inherited public member functions
      using AmIteratorTmpl<Iterator<D>, DArray<double> >::solve;
      using Iterator<D>::isFlexible;
      using Iterator<D>::flexibleParams;
      using Iterator<D>::setFlexibleParams;
      using Iterator<D>::nFlexibleParams;
 
   protected:
  
      // Inherited protected members 
      using ParamComposite::readOptional;
      using ParamComposite::readOptionalFSArray;
      using ParamComposite::setClassName;
      using AmIteratorTmpl< Iterator<D>, DArray<double> >::verbose;
      using Iterator<D>::system;
      using Iterator<D>::isFlexible_;
      using Iterator<D>::flexibleParams_;
 
 
      void setup(bool isContinuation);
 
   private:
      
      // Local copy of interaction, adapted for use AMBD residual definition
      AmbdInteraction interaction_;
 
      double scaleStress_;
      
      void setEqual(DArray<double>& a, DArray<double> const & b);
 
      double dotProduct(DArray<double> const & a, DArray<double> const & b);
 
      double maxAbs(DArray<double> const & hist);
 
      void updateBasis(RingBuffer<DArray<double> > & basis, 
                       RingBuffer<DArray<double> > const & hists);
 
      void addHistories(DArray<double>& trial, 
                        RingBuffer<DArray<double> > const & basis, 
                        DArray<double> coeffs, 
                        int nHist);
 
      void addPredictedError(DArray<double>& fieldTrial, 
                             DArray<double> const & resTrial, 
                             double lambda);
 
      bool hasInitialGuess();
     
      int nElements();
 
      void getCurrent(DArray<double>& curr);
 
      void evaluate();
 
      void getResidual(DArray<double>& resid);
 
      void update(DArray<double>& newGuess);
 
      void outputToLog();
 
   };
 
} // namespace Pspc
} // namespace Pscf
#endif