CFieldsReal.h

#ifndef PRDC_C_FIELDS_REAL_H
#define PRDC_C_FIELDS_REAL_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 <util/containers/DArray.h>   // member template
#include <pscf/math/IntVec.h>         // template with defaults
 
// Forward declarations
namespace Pscf {
   namespace Prdc {
      template <int D> class UnitCell;
   }
}
 
namespace Pscf {
namespace Prdc {
 
   using namespace Util;

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

      CFieldsReal();

      ~CFieldsReal();


      void setFieldIo(FIT const & fieldIo);

      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);


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

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

      DArray<double> & basis(int monomerId);

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

      DArray<RFT> & rgrid();

      DArray<RFT> const & rgrid() const;

      RFT & rgrid(int monomerId);

      RFT const & rgrid(int monomerId) const;


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

      void writeBasis(std::string filename) const;

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

      void writeRGrid(std::string filename) const;


      bool isAllocatedRGrid() const;

      bool isAllocatedBasis() const;

      bool hasData() const;

      bool isSymmetric() const;


      void setHasData(bool hasData);

      void setIsSymmetric(bool isSymmetric);

 
   protected:

      FIT const & fieldIo() const;
 
   private:
 
      /*
      * Array of fields in symmetry-adapted basis format
      *
      * Element basis_[i] is an array that contains the components
      * of the field associated with monomer i, in a symmetry-adapted
      * Fourier basis expansion. 
      */
      DArray< DArray<double> > basis_;
 
      /*
      * Array of fields in real-space grid (r-grid) format
      *
      * Element basis_[i] is an RFT that contains values of the 
      * field associated with monomer i on the nodes of a regular mesh.
      */
      DArray<RFT> rgrid_;
 
      /*
      * Number of monomer types.
      */
      int nMonomer_;
 
      /*
      * Pointer to associated UnitCell<D> object.
      */
      UnitCell<D> const * writeUnitCellPtr_;
 
      /*
      * Pointer to associated FIT (FieldIo) object
      */
      FIT const * fieldIoPtr_;
 
      /*
      * Has memory been allocated for fields in r-grid format?
      */
      bool isAllocatedRGrid_;
 
      /*
      * Has memory been allocated for fields in basis format?
      */
      bool isAllocatedBasis_;
 
      /*
      * Does this container hold up-to-date field data?
      */
      bool hasData_;
 
      /*
      * Are the fields symmetric?
      */
      bool isSymmetric_;
 
   };
 
   // Public inline member functions
 
   // Get array of all fields in basis format (non-const)
   template <int D, class RFT, class FIT> inline
   DArray< DArray<double> >& CFieldsReal<D,RFT,FIT>::basis()
   {
      UTIL_ASSERT(isAllocatedBasis_);
      return basis_;
   }
 
   // Get array of all fields in basis format (const)
   template <int D, class RFT, class FIT> inline
   DArray< DArray<double> > const & CFieldsReal<D,RFT,FIT>::basis() const
   {
      UTIL_ASSERT(isAllocatedBasis_);
      return basis_;
   }
 
   // Get one field in basis format (non-const)
   template <int D, class RFT, class FIT> inline
   DArray<double> & CFieldsReal<D,RFT,FIT>::basis(int id)
   {
      UTIL_ASSERT(isAllocatedBasis_);
      return basis_[id];
   }
 
   // Get one field in basis format (const)
   template <int D, class RFT, class FIT> inline
   DArray<double> const & CFieldsReal<D,RFT,FIT>::basis(int id)
   const
   {
      UTIL_ASSERT(isAllocatedBasis_);
      return basis_[id];
   }
 
   // Get all fields in r-grid format (non-const)
   template <int D, class RFT, class FIT> inline
   DArray<RFT>& CFieldsReal<D,RFT,FIT>::rgrid()
   {
      UTIL_ASSERT(isAllocatedRGrid_);
      return rgrid_;
   }
 
   // Get all fields in r-grid format (const)
   template <int D, class RFT, class FIT> inline
   DArray<RFT> const & CFieldsReal<D,RFT,FIT>::rgrid() const
   {
      UTIL_ASSERT(isAllocatedRGrid_);
      return rgrid_;
   }
 
   // Get one field in r-grid format (non-const)
   template <int D, class RFT, class FIT> inline
   RFT& CFieldsReal<D,RFT,FIT>::rgrid(int id)
   {
      UTIL_ASSERT(isAllocatedRGrid_);
      return rgrid_[id];
   }
 
   // Get one field in r-grid format (const)
   template <int D, class RFT, class FIT> inline
   RFT const & CFieldsReal<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 CFieldsReal<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 CFieldsReal<D,RFT,FIT>::isAllocatedBasis() const
   {  return isAllocatedBasis_; }
 
   // Are the fields up-to-date?
   template <int D, class RFT, class FIT> inline 
   bool CFieldsReal<D,RFT,FIT>::hasData() const
   {  return hasData_; }
 
   // Are the fields symmetric under elements of the space group?
   template <int D, class RFT, class FIT> inline 
   bool CFieldsReal<D,RFT,FIT>::isSymmetric() const
   {  return isSymmetric_; }
 
   // Protected inline member function
 
   // Associated FieldIo object (const reference).
   template <int D, class RFT, class FIT>
   inline 
   FIT const & CFieldsReal<D,RFT,FIT>::fieldIo() const
   {
      UTIL_CHECK(fieldIoPtr_);
      return *fieldIoPtr_;
   }
 
} // namespace Prdc
} // namespace Pscf
#endif