unitCellHeader.h

#ifndef PRDC_UNIT_CELL_TPP
#define PRDC_UNIT_CELL_TPP
 
/*
* 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 "UnitCell.h"
 
#include <util/format/Dbl.h> 
#include <util/format/Int.h> 
 
#include <iomanip>
 
namespace Pscf {
namespace Prdc {
 
   using namespace Util;

   template <int D>
   void readUnitCellHeader(std::istream& in, UnitCell<D>& cell);

   template <int D>
   void writeUnitCellHeader(std::ostream& out, UnitCell<D> const& cell);
 
   template <int D>
   void readUnitCellHeader(std::istream& in, UnitCell<D>& cell)
   {
      cell.isInitialized_ = false;
      std::string label;
      in >> label;
      UTIL_CHECK(label == "crystal_system");
      if (cell.lattice_ == UnitCell<D>::LatticeSystem::Null) {
         in >> cell.lattice_;
         cell.setNParameter();
      } else {
         typename UnitCell<D>::LatticeSystem lattice;
         in >> lattice;
         UTIL_CHECK(lattice == cell.lattice_);
      }
 
      in >> label;
      UTIL_CHECK(label == "N_cell_param");
      int nParameter;
      in >> nParameter;
      UTIL_CHECK(nParameter == cell.nParameter_);
 
      in >> label;
      UTIL_CHECK(label == "cell_param");
      for (int i = 0; i < cell.nParameter_; ++i) {
         in >> std::setprecision(15) >> cell.parameters_[i];
      }   
      cell.setLattice();
   }
 
   template <int D>
   void writeUnitCellHeader(std::ostream& out, UnitCell<D> const & cell)
   {
      out << "crystal_system" << std::endl 
          << "              " << cell.lattice_<< std::endl;
      out << "N_cell_param"   <<  std::endl 
          << "              " << cell.nParameter_<< std::endl;
      out << "cell_param    " <<  std::endl;
      for (int i = 0; i < cell.nParameter_; ++i) {
         out << "    " << Dbl(cell.parameters_[i], 18, 10);
      }
      out << std::endl;
   }
 
}
}
#endif