BinaryStructureFactor.cpp

/*
* 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 "BinaryStructureFactor.h"
 
#include <rpc/fts/simulator/Simulator.h>
#include <rpc/system/System.h>
#include <rpc/solvers/Mixture.h>
#include <rpc/field/Domain.h>
#include <rpc/field/WFields.h>
 
#include <prdc/cpu/FFT.h>
#include <prdc/cpu/WaveList.h>
 
#include <pscf/cpu/VecOp.h>
#include <pscf/cpu/VecOpCx.h>
#include <pscf/cpu/complex.h>
 
#include <rp/fts/analyzer/BinaryStructureFactor.tpp>
 
namespace Pscf {
namespace Rpc {
 
   using namespace Util;
   using namespace Pscf::Prdc;
 
   /*
   * Constructor.
   */
   template <int D>
   BinaryStructureFactor<D>::BinaryStructureFactor(
                                  Simulator<D>& simulator,
                                  System<D>& system)
    : Rp::BinaryStructureFactor< D, Types<D> >(simulator, system)
   {}
 
   /*
   * Setup before entering main loop.
   */
   template <int D>
   void BinaryStructureFactor<D>::setup()
   {
      allocate();
      Cpu::WaveList<D> const & waveList = AnalyzerT::system().waveList();
      findWaveBunches(waveList.kSq(), waveList.implicitInverse());
   }
 
   /*
   * Compute structure factors for all wavevectors and bunches.
   */
   template <int D>
   void BinaryStructureFactor<D>::sample(long iStep)
   {
      if (AnalyzerT::isAtInterval(iStep)) {
         computeW();
         computeS(wk_);
      }
   }
 
}
}
 
// Explicit instantiation definitions
namespace Pscf {
   namespace Rp {
      template class BinaryStructureFactor<1, Rpc::Types<1> >;
      template class BinaryStructureFactor<2, Rpc::Types<2> >;
      template class BinaryStructureFactor<3, Rpc::Types<3> >;
   }
   namespace Rpc {
      template class BinaryStructureFactor<1>;
      template class BinaryStructureFactor<2>;
      template class BinaryStructureFactor<3>;
   }
}