constraints Class Template Reference

Handling of symmetry constraints for tensors of rank 2. More...

#include <tensor_rank_2.h>

List of all members.

Public Member Functions
	constraints ()
	Default constructor. Some data members are not initialized!
	constraints (sgtbx::space_group const &space_group, bool reciprocal_space)
	constraints (af::shared< rt_mx > const &symmetry_matrices, std::size_t i_first_matrix_to_use, bool reciprocal_space)
	constraints (af::const_ref< rt_mx > const &symmetry_matrices, std::size_t i_first_matrix_to_use, bool reciprocal_space)
af::const_ref< int, af::mat_grid >	row_echelon_form () const
std::size_t	n_independent_params () const
std::size_t	n_dependent_params () const
af::small< FloatType, 6 >	independent_params (scitbx::sym_mat3< FloatType > const &all_params) const
scitbx::sym_mat3< FloatType >	all_params (af::small< FloatType, 6 > const &independent_params) const
af::const_ref< FloatType, af::mat_grid >	gradient_sum_matrix () const
af::small< FloatType, 6 >	independent_gradients (scitbx::sym_mat3< FloatType > const &all_gradients) const
af::shared< FloatType >	independent_curvatures (af::const_ref< FloatType > const &all_curvatures) const
	Matrix product: gradient_sum_matrix all_curvatures gradient_sum_matrix.transpose().
Public Attributes
af::small< unsigned, 6 >	independent_indices

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Detailed Description

template<typename FloatType = double>
class cctbx::sgtbx::tensor_rank_2::constraints< FloatType >

Handling of symmetry constraints for tensors of rank 2.

Example: http://cci.lbl.gov/cctbx_sources/cctbx/examples/adp_symmetry_constraints.py

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Member Function Documentation

af::shared< FloatType > independent_curvatures

(

af::const_ref< FloatType > const &

all_curvatures

)

const [inline]

Matrix product: gradient_sum_matrix all_curvatures gradient_sum_matrix.transpose().

all_curvatures is the upper triangle of the (6 x 6) matrix of curvatures assuming all tensor elements are independent. I.e. the number of elements of all_curvatures must be 6*(6+1)/2.

The result is the upper triangle of the (n_independent_params() x n_independent_params()) matrix of curvatures. I.e. the number of elements of the result array is n_independent_params()*(n_independent_params()+1)/2.

References CCTBX_ASSERT.

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The documentation for this class was generated from the following file:

• cctbx/sgtbx/tensor_rank_2.h