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compute_dislodetection.hh
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/**
* @file compute_dislocdetn.hh
*
* @author Max Hodapp <max.hodapp@epfl.ch>
*
* @date Thu Oct 29 2015
*
* @brief Dislocation detection for single crystals
*
* @section LICENSE
*
* Copyright (©) 2010-2011 EPFL (Ecole Polytechnique Fédérale de Lausanne)
* Laboratory (LSMS - Laboratoire de Simulation en Mécanique des Solides)
*
* LibMultiScale is free software: you can redistribute it and/or modify it
* under the
* terms of the GNU Lesser General Public License as published by the Free
* Software Foundation, either version 3 of the License, or (at your option) any
* later version.
*
* LibMultiScale is distributed in the hope that it will be useful, but
* WITHOUT ANY
* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
* A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
* details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with LibMultiScale. If not, see <http://www.gnu.org/licenses/>.
*
*/
#ifndef __LIBMULTISCALE_COMPUTE_DISLOCDETN_HH__
#define __LIBMULTISCALE_COMPUTE_DISLOCDETN_HH__
/* -------------------------------------------------------------------------- */
// LM
#include "compute_interface.hh"
#include "container_mesh.hh"
// CGAL
// --> need to undefine X,Y,Z since methods from the boost library used by CGAL
// define them subsequently!! (see third-party/paradis/include/FM.h)
#ifdef X
#undef X
#endif
#ifdef Y
#undef Y
#endif
#ifdef Z
#undef Z
#endif
#include <CGAL/Delaunay_triangulation_3.h>
#include <CGAL/Exact_predicates_inexact_constructions_kernel.h>
#include <CGAL/Fixed_alpha_shape_3.h>
#include <CGAL/Fixed_alpha_shape_cell_base_3.h>
#include <CGAL/Fixed_alpha_shape_vertex_base_3.h>
#include <CGAL/Triangulation_cell_base_with_info_3.h>
#include <CGAL/Triangulation_vertex_base_with_info_3.h>
#include <CGAL/linear_least_squares_fitting_3.h>
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
// Typedef's
// CGAL
typedef CGAL::Exact_predicates_inexact_constructions_kernel K;
typedef CGAL::Triangulation_vertex_base_with_info_3<UInt, K> VB_i;
typedef CGAL::Triangulation_cell_base_with_info_3<UInt[7], K> CB_i;
typedef CGAL::Fixed_alpha_shape_vertex_base_3<K, VB_i> VBa_i;
typedef CGAL::Fixed_alpha_shape_cell_base_3<K, CB_i> CBa_i;
typedef CGAL::Triangulation_data_structure_3<VBa_i, CBa_i> T_s;
typedef CGAL::Delaunay_triangulation_3<K, T_s> T;
typedef CGAL::Fixed_alpha_shape_3<T> Ta;
typedef T::Point Pt; // Point_3
typedef K::Vector_3 Vec;
typedef K::Line_3 Line;
typedef K::Tetrahedron_3 Tet;
typedef Ta::Vertex_handle Vertex_handle;
typedef Ta::Edge Edge;
typedef Ta::Facet Face;
typedef Ta::Cell_handle Cell_handle;
/* -------------------------------------------------------------------------- */
class ComputeDisloDetection : public ComputeInterface {
public:
DECLARE_COMPUTE(ComputeDisloDetection, _or<MD>);
template <typename _Input> void build(_Input &cont);
private:
// Set the reference bond vectors
void setRefBondVec();
// Computes the true Burgers vector of a cell
Vec computeBurgersVec(const Cell_handle &ch, const UInt idxFace);
// Get the remaining (distorted) face(s) of a cell which has been detected by
// a face with index 'idxFace'
UInt getDistortedFaces(Face &fh, const Cell_handle &ch, const UInt idxFace);
// Detect distorted tetrahedra (--> this where the actual dislocation
// detection happens)
template <typename Mesh> void detect(Mesh &mesh, Ta &tet_alpha);
// Output DD mesh
template <typename Mesh>
void outputDD(Mesh &mesh, std::vector<RefPointData<3>> &nodes_buffer);
// Outputs an additional container of mesh-type elements to visualize the
// continuum representation of the atomistic domain using, e.g. ParaView
void outputMesh(std::list<Vertex_handle> &v_l, std::list<Cell_handle> &c_l);
// Root process collects container arrays of Reals from all other processes
// within the group
void gatherAllData(ContainerArray<Real> &data_recv,
ContainerArray<Real> &data_send, const UInt root_rank);
protected:
// Parsable
UInt nodesPerSeg; // number of nodes per DD segment
Real a0; // lattice constant
Real alpha; // maximum squared circumradius for tetrahedrons (defines the
// alpha shape)
Real orient[9]; // orientation of the crystal
std::string lattice_t; // lattice type
std::string disloc_t; // type of dislocation
UInt Nref; // nbr of reference bond vectors
Vec *bVecRef; // reference bond vectors
// tet mesh of the atomistic domain
// computed by CGAL --> in fact tet(alpha)!
ContainerGenericMesh<3> meshTet;
};
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif /* __LIBMULTISCALE_COMPUTE_DISLOCDETN_HH__ */

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