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libmultiscale/src/filter/compute_cadd_template.hh
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compute_cadd_template.hh
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/**
* @file two2_template.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
* @author Till Junge <till.junge@epfl.ch>
* @author Jaehyun Cho <jaehyun.cho@epfl.ch>
*
* @date Wed Jan 15 17:00:43 2014
*
* @brief 2d template helper
*
* @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_CADD_TEMPLATE_HH__
#define __LIBMULTISCALE_COMPUTE_CADD_TEMPLATE_HH__
/* ------------------------------------------------------------------------ */
#include "compute_interface.hh"
#include "container_mesh.hh"
#include "ref_elem_dd.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
/* the use_template switch turns on or off the use of the template for
the dislocation detection, not for the coupling
*/
class ComputeCADDTemplate : public ComputeInterface {
public:
static constexpr UInt Dim = 3;
DECLARE_COMPUTE(ComputeCADDTemplate, _or<MD, POINT>, _or<DD, DDMESH>);
template <typename Points, typename Segment>
std::enable_if_t<Points::Dim == 3u> build(Points &points, Segment &segments);
template <typename Points, typename Segment>
std::enable_if_t<Points::Dim != 3u> build(Points &, Segment &) {
LM_TOIMPLEMENT;
}
void init() override;
private:
void loadNPZ(std::string &filename);
template <typename Point, typename Disp, typename ElementType>
void computeTemplateDisplacements(Point &&point, ElementType &&segment,
Disp &&disp);
template <typename Pos, typename Disp>
void coreDispAtom(Pos &&pos_core, Disp &&disp);
template <typename IteratorAtoms>
Real evaluateSquareError(const Real pos_core[], IteratorAtoms &it_atoms);
Real get_r_cut() { return this->r_cut; }
Real get_burgers() { return this->burgers; }
Real get_theta() { return this->theta; }
inline UInt get_search_dim() { return this->search_dim; }
inline Real get_tol() { return this->tol; }
Real domainSize[3];
private:
inline int findElement(Vector<Dim> &at_coords);
ContainerGenericMesh<2> mesh;
std::vector<Vector<3>> corrections;
Real center_atoms_around_core[2];
Real r_cut;
UInt num_nodes, num_elems;
std::vector<Vector<3>> shape;
// conversion between xy coordinates and element
// coordinates l1, l2, l3
std::vector<Vector<3>> x_l_transition;
Vector<Dim> md_bbox_min, md_bbox_max;
Real poisson, burgers, theta;
dislo_orientation inversion;
Real factor[2]; // depends entirely on inversion
// some temp data
// Real atom_coords[3];
//! Optimization parameters and temps
UInt search_dim;
Real tol;
// Real **vertices, *vertices_cont;
// UInt maxiter;
// int dir_replica;
// int nb_replica;
// Real rcut;
std::string filename;
Real angle_between_b_and_x;
};
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif
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