crystallography.h

// Copyright 2024, UChicago Argonne, LLC
// All Rights Reserved
// Software Name: NEML2 -- the New Engineering material Model Library, version 2
// By: Argonne National Laboratory
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#pragma once
 
#include "neml2/tensors/R2.h"
#include "neml2/tensors/Rot.h"
 
namespace neml2
{
class Scalar;
 
namespace crystallography
{
R2 symmetry(const std::string & orbifold, const TensorOptions & options = default_tensor_options());
 
Vec unique_bidirectional(const R2 & ops, const Vec & inp);
 
Scalar misorientation(const Rot & r1, const Rot & r2, const std::string & orbifold = "1");
 
// The coice of the reference orientation is arbitrary.  This matches the results from
// Messner, Mark C., and Tianchen Hu. "Fully implicit crystal plasticity models representing
// orientations with modified Rodrigues parameters." Mechanics of Materials (2025): 105388.
//
// This function doesn't tolerate input intermediate dimensions because it needs advanced indexing
//
Rot move_to_fundamental_zone(const Rot & r,
                             const std::string & orbifold,
                             const Rot & ref = Rot::fill(0, 0, 0.005));
 
namespace symmetry_operators
{
constexpr double a = 0.7071067811865476;
constexpr double b = 0.8660254037844386;
constexpr double h = 0.5;
constexpr double o = 1.0;
constexpr double z = 0.0;
 
Quaternion tetragonal(const TensorOptions & options = default_tensor_options());
 
Quaternion hexagonal(const TensorOptions & options = default_tensor_options());
 
Quaternion cubic(const TensorOptions & options = default_tensor_options());
} // namespace symmetry_operators
} // namespace crystallography
} // namespace neml2