GbMesoState.h

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//
// Created by Nikhil Chandra Admal on 5/26/24.
//
 
#ifndef OILAB_GBMESOSTATE_H
#define OILAB_GBMESOSTATE_H
 
#include "Gb.h"
#include "GbContinuum.h"
#include "LatticeCore.h"
#include "OrderedTuplet.h"
#include "../Math/PeriodicFunction.h"
 
namespace oILAB {
 
template <int dim> class GbMesoState : public GbContinuum<dim> {
  using VectorDimD = typename LatticeCore<dim>::VectorDimD;
  using BicrystalLatticeVectors = std::vector<LatticeVector<dim>>;
 
  // ensure that the input is of the right dimension
  static Eigen::Matrix<double, dim, dim - 1> getMesoStateGbDomain(
      const std::vector<LatticeVector<dim>> &mesoStateCslVectors);
 
  static std::map<OrderedTuplet<dim + 1>, VectorDimD> get_xuPairs(
      const Gb<dim> &gb,
      const std::vector<LatticeVector<dim>> &mesoStateCslVectors,
      const std::deque<std::tuple<LatticeVector<dim>, VectorDimD, int>> &bs);
 
  static std::map<OrderedTuplet<dim + 1>, VectorDimD>
  bicrystalCoordsMap(const Gb<dim> &gb,
                     const BicrystalLatticeVectors &bicrystalConfig);
 
  static std::array<Eigen::Index, dim - 1>
  discretize(const std::vector<LatticeVector<dim>> &mesoStateCslVectors,
             const Gb<dim> &gb);
 
public:
  const Gb<dim> &gb;
 
  const ReciprocalLatticeVector<dim> &axis;
 
  // need the ensure that the inputs respect the above constraint
  const std::vector<LatticeVector<dim>> &mesoStateCslVectors;
 
  const BicrystalLatticeVectors &bicrystalConfig;
 
  const std::deque<std::tuple<LatticeVector<dim>, VectorDimD, int>> bs;
 
  // ensure that b in bs pair belongs to the DSCL vectors and s belongs to the
  // box ensure that the lattice vectors in bicrystalConfig lie entirely in the
  // box
  explicit GbMesoState(
      const Gb<dim> &gb, const ReciprocalLatticeVector<dim> &axis,
      const std::deque<std::tuple<LatticeVector<dim>, VectorDimD, int>> &bs,
      const std::vector<LatticeVector<dim>> &mesoStateCslVectors,
      const BicrystalLatticeVectors &bicrystalConfig);
 
  // std::pair<double,double> densityEnergy() const;
  std::tuple<double, double, PeriodicFunction<double, dim>>
  densityEnergy(const std::string &lmpLocation,
                const std::string &potentialName, bool relax,
                const std::array<Eigen::Index, dim> &n =
                    std::array<Eigen::Index, dim>{}) const;
  std::pair<double, double> densityEnergyPython() const;
 
  typename std::enable_if<dim == 3, void>::type
  box(const std::string &filename) const;
    };
    } // namespace oILAB
 
#include "GbMesoStateImplementation.h"
#endif //OILAB_GBMESOSTATE_H