rFieldIo.h

#ifndef PRDC_FIELD_IO_UTIL_H
#define PRDC_FIELD_IO_UTIL_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/math/IntVec.h>          // Template with a default parameter
 
// Forward class declarations
namespace Util {
   template <typename T> class DArray;
}
namespace Pscf {
   template <int D> class Mesh;
   namespace Prdc {
      template <int D> class UnitCell;
      template <int D> class Basis;
   }
}
 
namespace Pscf {
namespace Prdc {
 
   using namespace Util;
   using namespace Pscf;
 
   // Field data IO in r-grid file format

   template <int D, class AT>
   void readRGridData(std::istream& in,
                      DArray<AT>& fields,
                      int nMonomer,
                      IntVec<D> const& dimensions);

   template <int D, class AT>
   void readRGridData(std::istream& in,
                      AT& field,
                      IntVec<D> const& dimensions);

   template <int D, class AT>
   void writeRGridData(std::ostream& out,
                       DArray<AT> const& fields,
                       int nMonomer,
                       IntVec<D> const& dimensions);

   template <int D, class AT>
   void writeRGridData(std::ostream& out,
                       AT const& field,
                       IntVec<D> const& dimensions);
 
   // Field data IO in k-grid file format

   template <int D, class AT>
   void readKGridData(std::istream& in,
                      DArray<AT>& fields,
                      int nMonomer,
                      IntVec<D> const& dftDimensions);

   template <int D, class AT>
   void readKGridData(std::istream& in,
                      AT& field,
                      IntVec<D> const& dftDimensions);

   template <int D, class AT>
   void writeKGridData(std::ostream& out,
                       DArray<AT> const& fields,
                       int nMonomer,
                       IntVec<D> const& dftDimensions);

   template <int D, class AT>
   void writeKGridData(std::ostream& in,
                       AT const& field,
                       IntVec<D> const& dftDimensions);
 
   // Field data IO in symmetry-adapted basis format

   int readNBasis(std::istream& in);

   void writeNBasis(std::ostream& out, int nBasis);

   template <int D>
   void readBasisData(std::istream& in,
                      DArray< DArray<double> >& fields,
                      UnitCell<D> const& unitCell,
                      Mesh<D> const& mesh,
                      Basis<D> const& basis,
                      int nStarIn);

   template <int D>
   void readBasisData(std::istream& in,
                      DArray<double>& field,
                      UnitCell<D> const& unitCell,
                      Mesh<D> const& mesh,
                      Basis<D> const& basis,
                      int nStarIn);

   template <int D>
   void writeBasisData(std::ostream &out,
                       DArray<DArray<double> > const & fields,
                       Basis<D> const & basis);

   template <int D>
   void writeBasisData(std::ostream &out,
                       DArray<double> const & field,
                       Basis<D> const & basis);
 
   // Conversion between basis <-> k-grid formats

   template <int D, class AT>
   void convertBasisToKGrid(DArray<double> const & components,
                            AT& dft,
                            Basis<D> const& basis,
                            IntVec<D> const& dftDimensions);

   template <int D, class AT>
   void convertKGridToBasis(AT const & in,
                            DArray<double> & out,
                            Basis<D> const& basis,
                            IntVec<D> const& dftDimensions,
                            bool checkSymmetry = true,
                            double epsilon = 1.0e-8);

   template <int D, class AT>
   bool hasSymmetry(AT const& in,
                    Basis<D> const& basis,
                    IntVec<D> const& dftDimensions,
                    double epsilon = 1.0e-8,
                    bool verbose = true);
 
   // Field manipulation utilities

   template <int D, class AT>
   void replicateUnitCell(std::ostream& out,
                          DArray<AT > const & fields,
                          IntVec<D> const & meshDimensions,
                          UnitCell<D> const & unitCell,
                          IntVec<D> const & replicas);

   template <int D, class AT>
   void expandRGridDimension(std::ostream &out,
                             DArray< AT > const & fields,
                             IntVec<D> const & meshDimensions,
                             UnitCell<D> const & unitCell,
                             int d,
                             DArray<int> newGridDimensions);
 
} // namespace Prdc
} // namespace Pscf
#include "rFieldIo.tpp"
#endif