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 <PeriodicFunction.h>
 
namespace gbLAB {
 
    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;
    };
}
 
#include <GbMesoStateImplementation.h>
#endif //OILAB_GBMESOSTATE_H