rp/field/WFields.h

#ifndef RP_W_FIELDS_H
#define RP_W_FIELDS_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>            // member
#include <util/containers/DArray.h>      // member
#include <util/global.h>
 
// Forward declarations
namespace Util {
   template <typename T> class Signal;
   template <> class Signal<void>;
}
namespace Pscf {
   namespace Prdc {
      template <int D> class UnitCell;
   }
}
 
namespace Pscf {
namespace Rp {
 
   using namespace Util;
   using namespace Prdc;

   template <int D, class RFT, class FIT>
   class WFields
   {
 
   public:


      void setFieldIo(FIT const & fieldIo);

      void setReadUnitCell(UnitCell<D>& cell);

      void setWriteUnitCell(UnitCell<D> const & cell);

      void setNMonomer(int nMonomer);

      void allocateRGrid(IntVec<D> const & dimensions);

      void allocateBasis(int nBasis);

      void allocate(int nMonomer, int nBasis, IntVec<D> const & dimensions);


      void setBasis(DArray< DArray<double> > const & fields);

      void setRGrid(DArray< RFT > const & fields,
                    bool isSymmetric = false);

      void readBasis(std::istream& in);

      void readBasis(std::string filename);

      void readRGrid(std::istream& in, bool isSymmetric = false);

      void readRGrid(std::string filename, bool isSymmetric = false);

      void symmetrize();

      void clear();

      Signal<void>& signal();


      void writeBasis(std::ostream& out) const;

      void writeBasis(std::string filename) const;

      void writeRGrid(std::ostream& out) const;

      void writeRGrid(std::string filename) const;


      DArray< DArray<double> > const & basis() const;

      DArray<double> const & basis(int monomerId) const;

      DArray< RFT > const & rgrid() const;

      RFT const & rgrid(int monomerId) const;


      bool isAllocatedRGrid() const;

      bool isAllocatedBasis() const;

      bool hasData() const;

      bool isSymmetric() const;

 
   protected:

      WFields();

      ~WFields();

      IntVec<D> const & meshDimensions() const;

      int meshSize() const;

      int nBasis() const;

      int nMonomer() const;

      FIT const & fieldIo() const;
 
   private:

      DArray< DArray<double> > basis_;

      DArray< RFT > rgrid_;

      IntVec<D> meshDimensions_;

      int meshSize_;

      int nBasis_;

      int nMonomer_;

      UnitCell<D> * readUnitCellPtr_;

      UnitCell<D> const * writeUnitCellPtr_;

      FIT const * fieldIoPtr_;

      Signal<void>* signalPtr_;

      bool isAllocatedRGrid_;

      bool isAllocatedBasis_;

      bool hasData_;

      bool isSymmetric_;
 
   };
 
   // Public inline member functions
 
   // Clear data stored in this object without deallocating
   template <int D, class RField, class FieldIo> inline
   void WFields<D,RField,FieldIo>::clear()
   {  hasData_ = false; }
 
   // Get array of all fields in basis format (const)
   template <int D, class RFT, class FIT> inline
   DArray< DArray<double> > const &
   WFields<D,RFT,FIT>::basis() const
   {
      UTIL_ASSERT(isAllocatedBasis_);
      return basis_;
   }
 
   // Get one field in basis format (const)
   template <int D, class RFT, class FIT> inline
   DArray<double> const & WFields<D,RFT,FIT>::basis(int id)
   const
   {
      UTIL_ASSERT(isAllocatedBasis_);
      return basis_[id];
   }
 
   // Get all fields in r-grid format (const)
   template <int D, class RFT, class FIT> inline
   DArray< RFT > const &
   WFields<D,RFT,FIT>::rgrid() const
   {
      UTIL_ASSERT(isAllocatedRGrid_);
      return rgrid_;
   }
 
   // Get one field in r-grid format (const)
   template <int D, class RFT, class FIT> inline
   RFT const & WFields<D,RFT,FIT>::rgrid(int id) const
   {
      UTIL_ASSERT(isAllocatedRGrid_);
      return rgrid_[id];
   }
 
   // Has memory been allocated for fields in r-grid format?
   template <int D, class RFT, class FIT> inline
   bool WFields<D,RFT,FIT>::isAllocatedRGrid() const
   {  return isAllocatedRGrid_; }
 
   // Has memory been allocated for fields in basis format?
   template <int D, class RFT, class FIT> inline
   bool WFields<D,RFT,FIT>::isAllocatedBasis() const
   {  return isAllocatedBasis_; }
 
   // Has field data been initialized ?
   template <int D, class RFT, class FIT> inline
   bool WFields<D,RFT,FIT>::hasData() const
   {  return hasData_; }
 
   // Are the fields symmetric under space group operations?
   template <int D, class RFT, class FIT> inline
   bool WFields<D,RFT,FIT>::isSymmetric() const
   {  return isSymmetric_; }
 
   // Protected inline member functions
 
   // Get mesh dimensions in each direction, set on r-grid allocation.
   template <int D, class RFT, class FIT>
   inline
   IntVec<D> const &
   WFields<D,RFT,FIT>::meshDimensions() const
   {  return meshDimensions_; }
 
   // Get mesh size (number of grid points), set on r-grid allocation.
   template <int D, class RFT, class FIT> inline
   int WFields<D,RFT,FIT>::meshSize() const
   {  return meshSize_; }
 
   // Get number of basis functions, set on basis allocation.
   template <int D, class RFT, class FIT> inline
   int WFields<D,RFT,FIT>::nBasis() const
   {  return nBasis_; }
 
   // Get number of monomer types.
   template <int D, class RFT, class FIT> inline
   int WFields<D,RFT,FIT>::nMonomer() const
   {  return nMonomer_; }
 
   // Associated FieldIo object (const reference).
   template <int D, class RFT, class FIT> inline
   FIT const & WFields<D,RFT,FIT>::fieldIo() const
   {
      UTIL_CHECK(fieldIoPtr_);
      return *fieldIoPtr_;
   }
 
} // namespace Rp
} // namespace Pscf
#endif