CFieldsReal.tpp

#ifndef PRDC_C_FIELDS_REAL_TPP
#define PRDC_C_FIELDS_REAL_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 "CFieldsReal.h"
#include <prdc/crystal/UnitCell.h>
#include <util/misc/FileMaster.h>
 
namespace Pscf {
namespace Prdc {
 
   using namespace Util;
 
   /*
   * Constructor.
   */
   template <int D, class RFT, class FIT>
   CFieldsReal<D,RFT,FIT>::CFieldsReal()
    : basis_(),
      rgrid_(),
      nMonomer_(0),
      writeUnitCellPtr_(nullptr),
      fieldIoPtr_(nullptr),
      isAllocatedRGrid_(false),
      isAllocatedBasis_(false),
      hasData_(false),
      isSymmetric_(false)
   {}
 
   /*
   * Destructor.
   */
   template <int D, class RFT, class FIT>
   CFieldsReal<D,RFT,FIT>::~CFieldsReal()
   {}
 
   /*
   * Create an association with a FIT object.
   */
   template <int D, class RFT, class FIT>
   void
   CFieldsReal<D,RFT,FIT>::setFieldIo(FIT const & fieldIo)
   {  fieldIoPtr_ = &fieldIo; }
 
   /*
   * Set the unit cell used for parameters written to a field header.
   */
   template <int D, class RFT, class FIT>
   void CFieldsReal<D,RFT,FIT>::setWriteUnitCell(UnitCell<D> const & cell)
   {
      UTIL_CHECK(!writeUnitCellPtr_);
      writeUnitCellPtr_ = &cell;
   }
 
   /*
   * Set the stored value of nMonomer (this may only be called once).
   */
   template <int D, class RFT, class FIT>
   void CFieldsReal<D,RFT,FIT>::setNMonomer(int nMonomer)
   {
      UTIL_CHECK(nMonomer_ == 0);
      UTIL_CHECK(nMonomer > 0);
      nMonomer_ = nMonomer;
   }
 
   /*
   * Allocate memory for fields in r-grid format.
   */
   template <int D, class RFT, class FIT>
   void
   CFieldsReal<D,RFT,FIT>::allocateRGrid(IntVec<D> const & dimensions)
   {
      UTIL_CHECK(nMonomer_ > 0);
      UTIL_CHECK(!isAllocatedRGrid_);
 
      // Allocate arrays
      rgrid_.allocate(nMonomer_);
      for (int i = 0; i < nMonomer_; ++i) {
         rgrid_[i].allocate(dimensions);
      }
      isAllocatedRGrid_ = true;
   }
 
   /*
   * Allocate memory for fields in basis format.
   */
   template <int D, class RFT, class FIT>
   void CFieldsReal<D,RFT,FIT>::allocateBasis(int nBasis)
   {
      UTIL_CHECK(nMonomer_ > 0);
      UTIL_CHECK(!isAllocatedBasis_);
 
      // Allocate
      basis_.allocate(nMonomer_);
      for (int i = 0; i < nMonomer_; ++i) {
         basis_[i].allocate(nBasis);
      }
      isAllocatedBasis_ = true;
   }
 
   /*
   * Allocate memory for all fields.
   */
   template <int D, class RFT, class FIT>
   void 
   CFieldsReal<D,RFT,FIT>::allocate(int nMonomer, int nBasis,
                                    IntVec<D> const & dimensions)
   {
      setNMonomer(nMonomer);
      allocateRGrid(dimensions);
      allocateBasis(nBasis);
   }
 
   // Field output to file
 
   /*
   * Write fields to an output stream in basis format.
   */
   template <int D, class RFT, class FIT>
   void CFieldsReal<D,RFT,FIT>::writeBasis(std::ostream& out) const
   {
      // Preconditions
      UTIL_CHECK(nMonomer_ > 0);
      UTIL_CHECK(fieldIoPtr_);
      UTIL_CHECK(writeUnitCellPtr_);
      UTIL_CHECK(isAllocatedBasis_);
      UTIL_CHECK(hasData_);
      UTIL_CHECK(isSymmetric_);
 
      fieldIo().writeFieldsBasis(out, basis_, *writeUnitCellPtr_);
   }
 
   /*
   * Write fields to a file in basis format, by filename.
   */
   template <int D, class RFT, class FIT>
   void CFieldsReal<D,RFT,FIT>::writeBasis(std::string filename) const
   {
      std::ofstream file;
      fieldIo().fileMaster().openOutputFile(filename, file);
      writeBasis(file);
      file.close();
   }
 
   /*
   * Write fields to an output stream in real-space (r-grid) format.
   */
   template <int D, class RFT, class FIT>
   void CFieldsReal<D,RFT,FIT>::writeRGrid(std::ostream& out) const
   {
      // Preconditions
      UTIL_CHECK(nMonomer_ > 0);
      UTIL_CHECK(writeUnitCellPtr_);
      UTIL_CHECK(fieldIoPtr_);
      UTIL_CHECK(isAllocatedRGrid_);
      UTIL_CHECK(hasData_);
 
      bool writeHeader = true;
 
      fieldIo().writeFieldsRGrid(out, rgrid_, *writeUnitCellPtr_, writeHeader,
                                 isSymmetric_);
   }
 
   /*
   * Write fields to a file in r-grid format, by filename.
   */
   template <int D, class RFT, class FIT>
   void CFieldsReal<D,RFT,FIT>::writeRGrid(std::string filename) const
   {
      std::ofstream file;
      fieldIo().fileMaster().openOutputFile(filename, file);
      writeRGrid(file);
      file.close();
   }
 
   // Boolean flag setter functions
 
   // Set the hasData flag.
   template <int D, class RFT, class FIT> inline 
   void CFieldsReal<D,RFT,FIT>::setHasData(bool hasData)
   {  
      hasData_ = hasData;
      if (!hasData_) {
         isSymmetric_ = false;
      }
   }
 
   // Set the isSymmetric flag.
   template <int D, class RFT, class FIT> inline 
   void CFieldsReal<D,RFT,FIT>::setIsSymmetric(bool isSymmetric)
   {
      UTIL_CHECK(hasData_);  
      isSymmetric_ = isSymmetric; 
   }
 
} // namespace Prdc
} // namespace Pscf
#endif