Mask.h

#ifndef PSPC_MASK_H
#define PSPC_MASK_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 <pscf/math/IntVec.h>              // function parameter
#include <pscf/crystal/UnitCell.h>         // function parameter
#include <pspc/field/RField.h>             // member template parameter
#include <util/containers/DArray.h>        // member template
 
namespace Pscf {
namespace Pspc {
 
   template <int D> class FieldIo;
 
   using namespace Util;
 
   template <int D>
   class Mask : public ParamComposite
   {
 
   public:
 
      Mask();
 
      ~Mask();
 
      void setFieldIo(FieldIo<D> const & fieldIo);
 
      void allocate(int nBasis, IntVec<D> const & dimensions);
 
      void setBasis(DArray<double> const & field);
 
      void setRGrid(RField<D> const & field, 
                    bool isSymmetric = false);
 
      void readBasis(std::istream& in, UnitCell<D>& unitCell);
 
      void readBasis(std::string filename, UnitCell<D>& unitCell);
 
      void readRGrid(std::istream& in, UnitCell<D>& unitCell,
                     bool isSymmetric = false);
 
      void readRGrid(std::string filename, UnitCell<D>& unitCell,
                     bool isSymmetric = false);
 
      DArray<double> const & basis() const;
 
      RField<D> const & rgrid() const;
 
      double phiTot() const;
 
      bool isAllocated() const;
 
      bool hasData() const;
 
      bool isSymmetric() const;
 
   private:
 
      /*
      * Components of field in symmetry-adapted basis format
      */
      DArray<double> basis_;
 
      /*
      * Field in real-space grid (r-grid) format
      */
      RField<D> rgrid_;
 
      /*
      * Pointer to associated FieldIo object
      */
      FieldIo<D> const * fieldIoPtr_;
 
      /*
      * Integer vector of grid dimensions.
      *
      * Element i is the number of grid points along direction i
      */
      IntVec<D> meshDimensions_;
 
      /*
      * Total number grid points (product of mesh dimensions)
      */
      int meshSize_;
 
      /*
      * Number of basis functions in symmetry-adapted basis
      */
      int nBasis_;
 
      /*
      * Number of monomer types (number of field)
      */
      int nMonomer_;
 
      /*
      * Has memory been allocated for field?
      */
      bool isAllocated_;
 
      /*
      * Has field data been initialized ?
      */
      bool hasData_;
 
      /*
      * Are the field symmetric under space group operations?
      *
      * Set true when field are set using the symmetry adapted basis
      * format via function setBasis. False by otherwise.
      */
      bool isSymmetric_;
 
   };
 
   // Inline member functions
 
   // Get array of all field in basis format (const)
   template <int D>
   inline
   DArray<double> const & Mask<D>::basis() const
   {
      UTIL_ASSERT(hasData_);
      UTIL_ASSERT(isSymmetric_);
      return basis_;
   }
 
   // Get all field in r-grid format (const)
   template <int D>
   inline
   RField<D> const & Mask<D>::rgrid() const
   {
      UTIL_ASSERT(hasData_);
      return rgrid_;
   }
 
   // Has memory been allocated?
   template <int D>
   inline bool Mask<D>::isAllocated() const
   {  return isAllocated_; }
 
   // Have the field data been set?
   template <int D>
   inline bool Mask<D>::hasData() const
   {  return hasData_; }
 
   // Is the field symmetric under space group operations?
   template <int D>
   inline bool Mask<D>::isSymmetric() const
   {  return isSymmetric_; }
 
   #ifndef PSPC_W_FIELD_CONTAINER_TPP
   // Suppress implicit instantiation
   extern template class Mask<1>;
   extern template class Mask<2>;
   extern template class Mask<3>;
   #endif
 
} // namespace Pspc
} // namespace Pscf
#endif