Post-Processing#

The following classes and modules support the analysis of results from DAMASK simulations.

Result#

class damask.Result(fname)[source]#

Add data to and export data from a DADF5 (DAMASK HDF5) file.

A DADF5 file contains DAMASK results. Its group/folder structure reflects the layout in material.yaml.

This class provides a customizable view on the DADF5 file. Upon initialization, all attributes are visible. Derived quantities are added to the file and existing data is exported based on the current view.

Examples

Open ‘my_file.hdf5’, which is assumed to contain deformation gradient ‘F’ and first Piola-Kirchhoff stress ‘P’, add the Mises equivalent of the Cauchy stress, and export it to VTK (file) and numpy.ndarray (memory).

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_stress_Cauchy()
>>> r.add_equivalent_Mises('sigma')
>>> r.export_VTK()
>>> r_last = r.view(increments=-1)
>>> sigma_vM_last = r_last.get('sigma_vM')

Attributes:

coordinates0_node: Initial/undeformed nodal coordinates.
coordinates0_point: Initial/undeformed cell center coordinates.
fields
geometry0: Initial/undeformed geometry.
homogenizations
increments
phases
simulation_setup_files: Simulation setup files used to generate the Result object.
times

Methods

`add_IPF_color`(l[, q])	Add RGB color tuple of inverse pole figure (IPF) color.
`add_absolute`(x)	Add absolute value.
`add_calculation`(formula, name[, unit, ...])	Add result of a general formula.
`add_curl`(f)	Add curl of a field.
`add_determinant`(T)	Add the determinant of a tensor.
`add_deviator`(T)	Add the deviatoric part of a tensor.
`add_divergence`(f)	Add divergence of a field.
`add_eigenvalue`(T_sym[, eigenvalue])	Add eigenvalues of symmetric tensor.
`add_eigenvector`(T_sym[, eigenvalue])	Add eigenvector of symmetric tensor.
`add_equivalent_Mises`(T_sym[, kind])	Add the equivalent Mises stress or strain of a symmetric tensor.
`add_gradient`(f)	Add gradient of a field.
`add_maximum_shear`(T_sym)	Add maximum shear components of symmetric tensor.
`add_norm`(x[, ord])	Add the norm of a vector or tensor.
`add_pole`([q, uvw, hkl, with_symmetry, normalize])	Add lab frame vector along lattice direction [uvw] or plane normal (hkl).
`add_rotation`(F)	Add rotational part of a deformation gradient.
`add_spherical`(T)	Add the spherical (hydrostatic) part of a tensor.
`add_strain`([F, t, m])	Add strain tensor (Seth-Hill family) of a deformation gradient.
`add_stress_Cauchy`([P, F])	Add Cauchy stress calculated from first Piola-Kirchhoff stress and deformation gradient.
`add_stress_second_Piola_Kirchhoff`([P, F])	Add second Piola-Kirchhoff stress calculated from first Piola-Kirchhoff stress and deformation gradient.
`add_stretch_tensor`([F, t])	Add stretch tensor of a deformation gradient.
`copy`()	Return deepcopy(self).
`export_DADF5`(fname[, output, mapping])	Export visible components into a new DADF5 file.
`export_DREAM3D`([q, target_dir])	Export the visible components to DREAM3D compatible files.
`export_VTK`([output, mode, constituents, ...])	Export to VTK cell/point data.
`export_XDMF`([output, target_dir, absolute_path])	Write XDMF file to directly visualize data from DADF5 file.
`export_simulation_setup`([output, ...])	Export original simulation setup of the Result object.
`get`([output, flatten, prune])	Collect data per phase/homogenization reflecting the group/folder structure in the DADF5 file.
`increments_in_range`([start, end])	Get all increments within a given range.
`list_data`()	Collect information on all active datasets in the file.
`place`([output, flatten, prune, ...])	Merge data into spatial order that is compatible with the damask.VTK geometry representation.
`remove`(name)	Remove/delete datasets.
`rename`(name_src, name_dst)	Rename/move datasets (within the same group/folder).
`times_in_range`([start, end])	Get times of all increments within a given time range.
`view`(*[, increments, times, phases, ...])	Set view.
`view_all`()	Make all attributes visible.
`view_less`(*[, increments, times, phases, ...])	Remove from view.
`view_more`(*[, increments, times, phases, ...])	Add to view.

enable_user_function

copy()#

Return deepcopy(self).

Create deep copy.

increments_in_range(start=None, end=None)[source]#

Get all increments within a given range.

Parameters:

startint or str, optional: Start increment. Defaults to first.
endint or str, optional: End increment. Defaults to last.

Returns:

incrementslist of ints: Increment number of all increments within the given bounds.

times_in_range(start=None, end=None)[source]#

Get times of all increments within a given time range.

Parameters:

startfloat, optional: Time of start increment. Defaults to time of first.
endfloat, optional: Time of end increment. Defaults to time of last.

Returns:

timeslist of float: Time of each increment within the given bounds.

view(*, increments=None, times=None, phases=None, homogenizations=None, fields=None, protected=None)[source]#

Set view.

Wildcard matching with ‘?’ and ‘*’ is supported. True is equivalent to ‘*’, False is equivalent to [].

Parameters:

increments: (list of) int, (list of) str, or bool, optional.: Numbers of increments to select.
times: (list of) float, (list of) str, or bool, optional.: Simulation times of increments to select.
phases: (list of) str, or bool, optional.: Names of phases to select.
homogenizations: (list of) str, or bool, optional.: Names of homogenizations to select.
fields: (list of) str, or bool, optional.: Names of fields to select.
protected: bool, optional.: Protection status of existing data.

Returns:

viewdamask.Result: View with only the selected attributes being visible.

Examples

Get a view that shows only results from the initial configuration:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r_first = r.view(increments=0)

Get a view that shows all results between simulation times of 10 to 40:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r_t10to40 = r.view(times=r.times_in_range(10.0,40.0))

view_more(*, increments=None, times=None, phases=None, homogenizations=None, fields=None)[source]#

Add to view.

Wildcard matching with ‘?’ and ‘*’ is supported. True is equivalent to ‘*’, False is equivalent to [].

Parameters:

increments: (list of) int, (list of) str, or bool, optional.: Numbers of increments to select.
times: (list of) float, (list of) str, or bool, optional.: Simulation times of increments to select.
phases: (list of) str, or bool, optional.: Names of phases to select.
homogenizations: (list of) str, or bool, optional.: Names of homogenizations to select.
fields: (list of) str, or bool, optional.: Names of fields to select.

Returns:

modified_viewdamask.Result: View with additional visible attributes.

Examples

Get a view that shows only results from first and last increment:

>>> import damask
>>> r_empty = damask.Result('my_file.hdf5').view(increments=False)
>>> r_first = r_empty.view_more(increments=0)
>>> r_first_and_last = r.first.view_more(increments=-1)

view_less(*, increments=None, times=None, phases=None, homogenizations=None, fields=None)[source]#

Remove from view.

Wildcard matching with ‘?’ and ‘*’ is supported. True is equivalent to ‘*’, False is equivalent to [].

Parameters:

increments: (list of) int, (list of) str, or bool, optional.: Numbers of increments to select.
times: (list of) float, (list of) str, or bool, optional.: Simulation times of increments to select.
phases: (list of) str, or bool, optional.: Names of phases to select.
homogenizations: (list of) str, or bool, optional.: Names of homogenizations to select.
fields: (list of) str, or bool, optional.: Names of fields to select.

Returns:

modified_viewdamask.Result: View with fewer visible attributes.

Examples

Get a view that omits the undeformed configuration:

>>> import damask
>>> r_all = damask.Result('my_file.hdf5')
>>> r_deformed = r_all.view_less(increments=0)

view_all()[source]#

Make all attributes visible.

Returns:

modified_viewdamask.Result: View with all attributes visible.

rename(name_src, name_dst)[source]#

Rename/move datasets (within the same group/folder).

This operation is discouraged because the history of the data becomes untraceable and data integrity is not ensured.

Parameters:

name_srcstr: Name of the datasets to be renamed.
name_dststr: New name of the datasets.

Examples

Rename datasets containing the deformation gradient from ‘F’ to ‘def_grad’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r_unprotected = r.view(protected=False)
>>> r_unprotected.rename('F','def_grad')

remove(name)[source]#

Remove/delete datasets.

This operation is discouraged because the history of the data becomes untraceable and data integrity is not ensured.

Parameters:

namestr: Name of the datasets to be deleted.

Examples

Delete the deformation gradient ‘F’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r_unprotected = r.view(protected=False)
>>> r_unprotected.remove('F')

list_data()[source]#

Collect information on all active datasets in the file.

Returns:

datalist of str: Line-formatted information about active datasets.

property simulation_setup_files#: Simulation setup files used to generate the Result object.

property coordinates0_point#: Initial/undeformed cell center coordinates.

property coordinates0_node#: Initial/undeformed nodal coordinates.

property geometry0#: Initial/undeformed geometry.

add_absolute(x)[source]#

Add absolute value.

Parameters:

xstr: Name of scalar, vector, or tensor dataset to take absolute value of.

add_calculation(formula, name, unit='n/a', description=None)[source]#

Add result of a general formula.

Parameters:

formulastr: Formula to calculate resulting dataset. Existing datasets are referenced by ‘#TheirName#’.
namestr: Name of resulting dataset.
unitstr, optional: Physical unit of the result.
descriptionstr, optional: Human-readable description of the result.

Examples

Add total dislocation density, i.e. the sum of mobile dislocation density ‘rho_mob’ and dislocation dipole density ‘rho_dip’ over all slip systems:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_calculation('np.sum(#rho_mob#,axis=1)','rho_mob_total',
...                    '1/m²','total mobile dislocation density')
>>> r.add_calculation('np.sum(#rho_dip#,axis=1)','rho_dip_total',
...                    '1/m²','total dislocation dipole density')
>>> r.add_calculation('#rho_dip_total#+#rho_mob_total#','rho_total',
...                    '1/m²','total dislocation density')

Add Mises equivalent of the Cauchy stress without storage of intermediate results. Define a user function for better readability:

>>> import damask
>>> def equivalent_stress(F,P):
...     sigma = damask.mechanics.stress_Cauchy(F=F,P=P)
...     return damask.mechanics.equivalent_stress_Mises(sigma)
>>> r = damask.Result('my_file.hdf5')
>>> r.enable_user_function(equivalent_stress)
>>> r.add_calculation('equivalent_stress(#F#,#P#)','sigma_vM','Pa',
...                   'Mises equivalent of the Cauchy stress')

add_stress_Cauchy(P='P', F='F')[source]#

Add Cauchy stress calculated from first Piola-Kirchhoff stress and deformation gradient.

Parameters:

Pstr, optional: Name of the dataset containing the first Piola-Kirchhoff stress. Defaults to ‘P’.
Fstr, optional: Name of the dataset containing the deformation gradient. Defaults to ‘F’.

add_determinant(T)[source]#

Add the determinant of a tensor.

Parameters:

Tstr: Name of tensor dataset.

Examples

Add the determinant of plastic deformation gradient ‘F_p’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_determinant('F_p')

add_deviator(T)[source]#

Add the deviatoric part of a tensor.

Parameters:

Tstr: Name of tensor dataset.

Examples

Add the deviatoric part of Cauchy stress ‘sigma’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_deviator('sigma')

add_eigenvalue(T_sym, eigenvalue='max')[source]#

Add eigenvalues of symmetric tensor.

Parameters:

T_symstr: Name of symmetric tensor dataset.
eigenvalue{‘max’, ‘mid’, ‘min’}, optional: Eigenvalue. Defaults to ‘max’.

Examples

Add the minimum eigenvalue of Cauchy stress ‘sigma’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_eigenvalue('sigma','min')

add_eigenvector(T_sym, eigenvalue='max')[source]#

Add eigenvector of symmetric tensor.

Parameters:

T_symstr: Name of symmetric tensor dataset.
eigenvalue{‘max’, ‘mid’, ‘min’}, optional: Eigenvalue to which the eigenvector corresponds. Defaults to ‘max’.

add_IPF_color(l, q='O')[source]#

Add RGB color tuple of inverse pole figure (IPF) color.

Parameters:

lnumpy.array of shape (3): Lab frame direction for inverse pole figure.
qstr, optional: Name of the dataset containing the crystallographic orientation as quaternions. Defaults to ‘O’.

Examples

Add the IPF color along [0,1,1] for orientation ‘O’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_IPF_color(np.array([0,1,1]))

add_maximum_shear(T_sym)[source]#

Add maximum shear components of symmetric tensor.

Parameters:

T_symstr: Name of symmetric tensor dataset.

add_equivalent_Mises(T_sym, kind=None)[source]#

Add the equivalent Mises stress or strain of a symmetric tensor.

Parameters:

T_symstr: Name of symmetric tensorial stress or strain dataset.
kind{‘stress’, ‘strain’, None}, optional: Kind of the von Mises equivalent. Defaults to None, in which case it is selected based on the unit of the dataset (‘1’ -> strain, ‘Pa’ -> stress).

Examples

Add the Mises equivalent of the Cauchy stress ‘sigma’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_equivalent_Mises('sigma')

Add the Mises equivalent of the spatial logarithmic strain ‘epsilon_V^0.0(F)’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_equivalent_Mises('epsilon_V^0.0(F)')

add_norm(x, ord=None)[source]#

Add the norm of a vector or tensor.

Parameters:

xstr: Name of vector or tensor dataset.
ord{non-zero int, inf, -inf, ‘fro’, ‘nuc’}, optional: Order of the norm. inf means NumPy’s inf object. For details refer to numpy.linalg.norm.

add_stress_second_Piola_Kirchhoff(P='P', F='F')[source]#

Add second Piola-Kirchhoff stress calculated from first Piola-Kirchhoff stress and deformation gradient.

Parameters:

Pstr, optional: Name of first Piola-Kirchhoff stress dataset. Defaults to ‘P’.
Fstr, optional: Name of deformation gradient dataset. Defaults to ‘F’.

Notes

The definition of the second Piola-Kirchhoff stress \(\vb{S} = \left(\vb{F}^{-1} \vb{P}\right)_\text{sym}\) follows the standard definition in nonlinear continuum mechanics. As such, no intermediate configuration, for instance that reached by \(\vb{F}_\text{p}\), is taken into account.

add_pole(q='O', *, uvw=None, hkl=None, with_symmetry=False, normalize=True)[source]#

Add lab frame vector along lattice direction [uvw] or plane normal (hkl).

Parameters:

qstr, optional: Name of the dataset containing the crystallographic orientation as quaternions. Defaults to ‘O’.
uvw|hklnumpy.ndarray of shape (3): Miller indices of crystallographic direction or plane normal.
with_symmetrybool, optional: Calculate all N symmetrically equivalent vectors. Defaults to True.
normalizebool, optional: Normalize output vector. Defaults to True.

add_rotation(F)[source]#

Add rotational part of a deformation gradient.

Parameters:

Fstr: Name of deformation gradient dataset.

Examples

Add the rotational part of deformation gradient ‘F’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_rotation('F')

add_spherical(T)[source]#

Add the spherical (hydrostatic) part of a tensor.

Parameters:

Tstr: Name of tensor dataset.

Examples

Add the hydrostatic part of the Cauchy stress ‘sigma’:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_spherical('sigma')

add_strain(F='F', t='V', m=0.0)[source]#

Add strain tensor (Seth-Hill family) of a deformation gradient.

By default, the logarithmic strain based on the left stretch tensor is added.

Parameters:

Fstr, optional: Name of deformation gradient dataset. Defaults to ‘F’.
t{‘V’, ‘U’}, optional: Type of the polar decomposition, ‘V’ for left stretch tensor and ‘U’ for right stretch tensor. Defaults to ‘V’.
mfloat, optional: Order of the strain calculation. Defaults to 0.0.

Notes

The presence of rotational parts in the elastic and plastic deformation gradient calls for the use of material/Lagragian strain measures (based on ‘U’) for plastic strains and spatial/Eulerian strain measures (based on ‘V’) for elastic strains when calculating averages.

The strain is defined as:

\[ \begin{align}\begin{aligned}\begin{split}m = 0 \\\\ \vb*{\epsilon}_V^{(0)} = \ln (\vb{V}) \\\\ \vb*{\epsilon}_U^{(0)} = \ln (\vb{U}) \\\\\end{split}\\\begin{split}m \neq 0 \\\\ \vb*{\epsilon}_V^{(m)} = \frac{1}{2m} (\vb{V}^{2m} - \vb{I}) \\\\ \vb*{\epsilon}_U^{(m)} = \frac{1}{2m} (\vb{U}^{2m} - \vb{I})\end{split}\end{aligned}\end{align} \]

References

https://en.wikipedia.org/wiki/Finite_strain_theory

https://de.wikipedia.org/wiki/Verzerrungstensor

Examples

Add the Euler-Almansi strain:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_strain(t='V',m=-1.0)

Add the plastic Biot strain:

>>> import damask
>>> r = damask.Result('my_file.hdf5')
>>> r.add_strain('F_p','U',0.5)

add_stretch_tensor(F='F', t='V')[source]#

Add stretch tensor of a deformation gradient.

Parameters:

Fstr, optional: Name of deformation gradient dataset. Defaults to ‘F’.
t{‘V’, ‘U’}, optional: Type of the polar decomposition, ‘V’ for left stretch tensor and ‘U’ for right stretch tensor. Defaults to ‘V’.

add_curl(f)[source]#

Add curl of a field.

Parameters:

fstr: Name of vector or tensor field dataset.

Notes

This function is implemented only for structured grids with one constituent and a single phase.

add_divergence(f)[source]#

Add divergence of a field.

Parameters:

fstr: Name of vector or tensor field dataset.

Notes

This function is implemented only for structured grids with one constituent and a single phase.

add_gradient(f)[source]#

Add gradient of a field.

Parameters:

fstr: Name of scalar or vector field dataset.

Notes

This function is implemented only for structured grids with one constituent and a single phase.

get(output='*', flatten=True, prune=True)[source]#

Collect data per phase/homogenization reflecting the group/folder structure in the DADF5 file.

Parameters:

output(list of) str, optional: Names of the datasets to read. Defaults to ‘*’, in which case all datasets are read.
flattenbool, optional: Remove singular levels of the folder hierarchy. This might be beneficial in case of single increment, phase/homogenization, or field. Defaults to True.
prunebool, optional: Remove branches with no data. Defaults to True.

Returns:

datadict of numpy.ndarray: Datasets structured by phase/homogenization and according to selected view.

place(output='*', flatten=True, prune=True, constituents=None, fill_float=nan, fill_int=0)[source]#

Merge data into spatial order that is compatible with the damask.VTK geometry representation.

The returned data structure reflects the group/folder structure in the DADF5 file.

Multi-phase data is fused into a single output. place is equivalent to get if only one phase/homogenization and one constituent is present.

Parameters:

output(list of) str, optional: Names of the datasets to read. Defaults to ‘*’, in which case all visible datasets are placed.
flattenbool, optional: Remove singular levels of the folder hierarchy. This might be beneficial in case of single increment or field. Defaults to True.
prunebool, optional: Remove branches with no data. Defaults to True.
constituents(list of) int, optional: Constituents to consider. Defaults to None, in which case all constituents are considered.
fill_floatfloat, optional: Fill value for non-existent entries of floating point type. Defaults to NaN.
fill_intint, optional: Fill value for non-existent entries of integer type. Defaults to 0.

Returns:

datadict of numpy.ma.MaskedArray: Datasets structured by spatial position and according to selected view.

export_XDMF(output='*', target_dir=None, absolute_path=False)[source]#

Write XDMF file to directly visualize data from DADF5 file.

The XDMF format is only supported for structured grids with single phase and single constituent. For other cases use export_VTK.

Parameters:

output(list of) str, optional: Names of the datasets included in the XDMF file. Defaults to ‘*’, in which case all datasets are considered.
target_dirstr or pathlib.Path, optional: Directory to save XDMF file. Will be created if non-existent.
absolute_pathbool, optional: Store absolute (instead of relative) path to DADF5 file. Defaults to False, i.e. the XDMF file expects the DADF5 file at a stable relative path.

Notes

This function is implemented only for structured grids with one constituent and a single phase.

export_VTK(output='*', mode='cell', constituents=None, target_dir=None, fill_float=nan, fill_int=0, parallel=True)[source]#

Export to VTK cell/point data.

One VTK file per visible increment is created. For point data, the VTK format is PolyData (.vtp). For cell data, the file format is either ImageData (.vti) or UnstructuredGrid (.vtu) for grid-based or mesh-based simulations, respectively.

Parameters:

output(list of) str, optional: Names of the datasets to export to the VTK file. Defaults to ‘*’, in which case all visible datasets are exported.
mode{‘cell’, ‘point’}, optional: Export in cell format or point format. Defaults to ‘cell’.
constituents(list of) int, optional: Constituents to consider. Defaults to None, in which case all constituents are considered.
target_dirstr or pathlib.Path, optional: Directory to save VTK files. Will be created if non-existent.
fill_floatfloat, optional: Fill value for non-existent entries of floating point type. Defaults to NaN.
fill_intint, optional: Fill value for non-existent entries of integer type. Defaults to 0.
parallelbool, optional: Write VTK files in parallel in a separate background process. Defaults to True.

export_DREAM3D(q='O', target_dir=None)[source]#

Export the visible components to DREAM3D compatible files.

One DREAM3D file per visible increment is created. The geometry is based on the undeformed configuration.

Parameters:

qstr, optional: Name of the dataset containing the crystallographic orientation as quaternions. Defaults to ‘O’.
target_dirstr or pathlib.Path, optional: Directory to save DREAM3D files. Will be created if non-existent.

Notes

This function is implemented only for structured grids with one constituent.

export_DADF5(fname, output='*', mapping=None)[source]#

Export visible components into a new DADF5 file.

A DADF5 (DAMASK HDF5) file contains DAMASK results. Its group/folder structure reflects the layout in material.yaml.

Parameters:

fnamestr or pathlib.Path: Name of the DADF5 file to be created.
output(list of) str, optional: Names of the datasets to export. Defaults to ‘*’, in which case all visible datasets are exported.
mappingnumpy.ndarray of int, shape (:,:,:), optional: Indices for regridding.

export_simulation_setup(output='*', target_dir=None, overwrite=False)[source]#

Export original simulation setup of the Result object.

Parameters:

output(list of) str, optional: Names of the datasets to export to the file. Defaults to ‘*’, in which case all setup files are exported.
target_dirstr or pathlib.Path, optional: Directory to save setup files. Will be created if non-existent.
overwritebool, optional: Overwrite any existing setup files. Defaults to False.

Colormap#

class damask.Colormap(colors, name='from_list', N=None)[source]#

Enhance matplotlib colormap functionality for use within DAMASK.

Colors are internally stored as R(ed) G(green) B(lue) values. A colormap can be used in matplotlib, seaborn, etc., or can be exported to file for external use.

References

K. Moreland, Proceedings of the 5th International Symposium on Advances in Visual Computing, 2009 https://doi.org/10.1007/978-3-642-10520-3_9

P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013 https://doi.org/10.1016/j.ijplas.2012.09.012

Matplotlib colormaps overview https://matplotlib.org/stable/tutorials/colors/colormaps.html

Methods

`__call__`(X[, alpha, bytes])	Parameters:
`at`(fraction)	Interpolate color at fraction.
`copy`()	Return a copy of the colormap.
`from_predefined`(name[, N])	Select from a set of predefined colormaps.
`from_range`(low, high[, name, N, model])	Create a perceptually uniform colormap between given (inclusive) bounds.
`get_bad`()	Get the color for masked values.
`get_over`()	Get the color for high out-of-range values.
`get_under`()	Get the color for low out-of-range values.
`is_gray`()	Return whether the colormap is grayscale.
`resampled`(lutsize)	Return a new colormap with lutsize entries.
`reversed`([name])	Reverse.
`save_ASCII`([fname])	Save as ASCII file.
`save_GOM`([fname])	Save as ASCII file for use in GOM Aramis.
`save_gmsh`([fname])	Save as ASCII file for use in gmsh.
`save_paraview`([fname])	Save as JSON file for use in Paraview.
`set_bad`([color, alpha])	Set the color for masked values.
`set_extremes`(*[, bad, under, over])	Set the colors for masked (bad) values and, when `norm.clip = False`, low (under) and high (over) out-of-range values.
`set_over`([color, alpha])	Set the color for high out-of-range values.
`set_under`([color, alpha])	Set the color for low out-of-range values.
`shade`(field[, bounds, gap])	Generate PIL image of 2D field using colormap.
`with_extremes`(*[, bad, under, over])	Return a copy of the colormap, for which the colors for masked (bad) values and, when `norm.clip = False`, low (under) and high (over) out-of-range values, have been set accordingly.

static from_range(low, high, name='DAMASK colormap', N=256, model='rgb')[source]#

Create a perceptually uniform colormap between given (inclusive) bounds.

Parameters:

lowsequence of float, len (3): Color definition for minimum value.
highsequence of float, len (3): Color definition for maximum value.
namestr, optional: Name of the colormap. Defaults to ‘DAMASK colormap’.
Nint, optional: Number of color quantization levels. Defaults to 256.
model{‘rgb’, ‘hsv’, ‘hsl’, ‘xyz’, ‘lab’, ‘msh’}: Color model used for input color definitions. Defaults to ‘rgb’. The available color models are: - ‘rgb’: Red Green Blue. - ‘hsv’: Hue Saturation Value. - ‘hsl’: Hue Saturation Luminance. - ‘xyz’: CIE Xyz. - ‘lab’: CIE Lab. - ‘msh’: Msh (for perceptually uniform interpolation).

Returns:

newdamask.Colormap: Colormap spanning given bounds.

Examples

>>> import damask
>>> damask.Colormap.from_range((0,0,1),(0,0,0),'blue_to_black')

static from_predefined(name, N=256)[source]#

Select from a set of predefined colormaps.

Predefined colormaps (Colormap.predefined) include native matplotlib colormaps and common DAMASK colormaps.

Parameters:

namestr: Name of the colormap.
Nint, optional: Number of color quantization levels. Defaults to 256. This parameter is not used for matplotlib colormaps that are of type ListedColormap.

Returns:

newdamask.Colormap: Predefined colormap.

Examples

>>> import damask
>>> damask.Colormap.from_predefined('strain')

at(fraction)[source]#

Interpolate color at fraction.

Parameters:

fraction(sequence of) float: Fractional coordinate(s) to evaluate Colormap at.

Returns:

colornumpy.ndarray, shape(…,4): RGBA values of interpolated color(s).

Examples

>>> import damask
>>> cmap = damask.Colormap.from_predefined('gray')
>>> cmap.at(0.5)
array([0.5, 0.5, 0.5, 1. ])
>>> 'rgb({},{},{})'.format(*cmap.at(0.5))
'rgb(0.5,0.5,0.5)'

shade(field, bounds=None, gap=None)[source]#

Generate PIL image of 2D field using colormap.

Parameters:

fieldnumpy.ndarray, shape (:,:): Data to be shaded.
boundssequence of float, len (2), optional: Value range (left,right) spanned by colormap.
gapfield.dtype, optional: Transparent value. NaN will always be rendered transparent. Defaults to None.

Returns:

PIL.Image: RGBA image of shaded data.

reversed(name=None)[source]#

Reverse.

Parameters:

namestr, optional: Name of the reversed colormap. Defaults to parent colormap name + ‘_r’.

Returns:

damask.Colormap: Reversed colormap.

Examples

>>> import damask
>>> damask.Colormap.from_predefined('stress').reversed()
Colormap: stress_r

save_paraview(fname=None)[source]#

Save as JSON file for use in Paraview.

Parameters:

fnamefile, str, or pathlib.Path, optional: File to store results. Defaults to colormap name + ‘.json’.

save_ASCII(fname=None)[source]#

Save as ASCII file.

Parameters:

fnamefile, str, or pathlib.Path, optional: File to store results. Defaults to colormap name + ‘.txt’.

save_GOM(fname=None)[source]#

Save as ASCII file for use in GOM Aramis.

Parameters:

fnamefile, str, or pathlib.Path, optional: File to store results. Defaults to colormap name + ‘.legend’.

save_gmsh(fname=None)[source]#

Save as ASCII file for use in gmsh.

Parameters:

fnamefile, str, or pathlib.Path, optional: File to store results. Defaults to colormap name + ‘.msh’.

copy()[source]#: Return a copy of the colormap.

get_bad()[source]#: Get the color for masked values.

get_over()[source]#: Get the color for high out-of-range values.

get_under()[source]#: Get the color for low out-of-range values.

is_gray()[source]#: Return whether the colormap is grayscale.

resampled(lutsize)[source]#: Return a new colormap with lutsize entries.

set_bad(color='k', alpha=None)[source]#: Set the color for masked values.

set_extremes(*, bad=None, under=None, over=None)[source]#: Set the colors for masked (bad) values and, when norm.clip = False, low (under) and high (over) out-of-range values.

set_over(color='k', alpha=None)[source]#: Set the color for high out-of-range values.

set_under(color='k', alpha=None)[source]#: Set the color for low out-of-range values.

with_extremes(*, bad=None, under=None, over=None)[source]#: Return a copy of the colormap, for which the colors for masked (bad) values and, when norm.clip = False, low (under) and high (over) out-of-range values, have been set accordingly.

colorbar_extend#: When this colormap exists on a scalar mappable and colorbar_extend is not False, colorbar creation will pick up colorbar_extend as the default value for the extend keyword in the matplotlib.colorbar.Colorbar constructor.

Orientation#

class damask.Orientation(rotation=array([1., 0., 0., 0.]), *, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Representation of crystallographic orientation as combination of rotation and either crystal family or Bravais lattice.

The crystal family is one of:

triclinic
monoclinic
orthorhombic
tetragonal
hexagonal
cubic

and enables symmetry-related operations such as “equivalent”, “reduced”, “disorientation”, “IPF_color”, or “to_SST”.

The Bravais lattice is given in the Pearson notation:

triclinic
- aP : primitive
monoclinic
- mP : primitive
- mS : base-centered
orthorhombic
- oP : primitive
- oS : base-centered
- oI : body-centered
- oF : face-centered
tetragonal
- tP : primitive
- tI : body-centered
hexagonal
- hP : primitive
cubic
- cP : primitive
- cI : body-centered
- cF : face-centered

and inherits the corresponding crystal family. Specifying a Bravais lattice, compared to just the crystal family, extends the functionality of Orientation objects to include operations such as “Schmid”, “related”, or “to_pole” that require a lattice type and its parameters.

Examples

An array of 3 x 5 random orientations reduced to the fundamental zone of tetragonal symmetry:

>>> import damask
>>> o=damask.Orientation.from_random(shape=(3,5),family='tetragonal').reduced

Attributes:

basis_real: Return orthogonal real space crystal basis.
basis_reciprocal: Return reciprocal (dual) crystal basis.
equivalent: Orientations that are symmetrically equivalent.
immutable: Return immutable lattice parameters.
in_FZ: Check whether orientation falls into fundamental zone of own symmetry.
in_disorientation_FZ: Check whether orientation falls into fundamental zone of disorientations.
lattice_points: Return lattice points.
orientation_relationships: Return labels of orientation relationships.
parameters: Return lattice parameters a, b, c, alpha, beta, gamma.
quaternion
ratio: Return axes ratios of own lattice.
reduced: Select symmetrically equivalent orientation that falls into fundamental zone according to symmetry.
shape
size
standard_triangle: Corners of the standard triangle.
symmetry_operations: Return symmetry operations.

Methods

`IPF_color`(vector[, in_SST, proper])	Map lab frame vector to RGB color within standard stereographic triangle of own symmetry.
`Schmid`(*[, N_slip, N_twin])	Calculate Schmid matrix P = d ⨂ n in the lab frame for selected deformation systems.
`allclose`(other[, rtol, atol, equal_nan])	Test whether all values are approximately equal to corresponding ones of other Orientation.
`append`(other)	Extend array along first dimension with other array(s).
`apply`(other)	Return self@other.
`as_Euler_angles`([degrees])	Represent as Bunge Euler angles.
`as_Rodrigues_vector`([compact])	Represent as Rodrigues–Frank vector with separate axis and angle argument.
`as_axis_angle`([degrees, pair])	Represent as axis–angle pair.
`as_cubochoric`()	Represent as cubochoric vector.
`as_homochoric`()	Represent as homochoric vector.
`as_matrix`()	Represent as rotation matrix.
`as_quaternion`()	Represent as unit quaternion.
`average`([weights, return_cloud])	Return orientation average over last dimension.
`broadcast_to`(shape[, mode])	Broadcast array.
`copy`([rotation])	Return deepcopy(self).
`disorientation`(other[, return_operators])	Calculate disorientation between self and given other orientation.
`flatten`([order])	Flatten array.
`from_Euler_angles`(*, phi[, degrees, family, ...])	Initialize from Bunge Euler angles.
`from_ODF`(*, weights, phi[, shape, degrees, ...])	Initialize with samples from a binned orientation distribution function (ODF).
`from_Rodrigues_vector`(*, rho[, normalize, ...])	Initialize from Rodrigues–Frank vector (with angle separated from axis).
`from_axis_angle`(*, n_omega[, degrees, ...])	Initialize from axis–angle pair.
`from_basis`(*, basis[, orthonormal, ...])	Initialize from basis vector triplet.
`from_cubochoric`(*, x[, P, family, lattice, ...])	Initialize from cubochoric vector.
`from_directions`(uvw, hkl, **kwargs)	Initialize orientation object from the crystallographic direction and plane parallel to lab x and z, respectively.
`from_fiber_component`(*, crystal, sample[, ...])	Initialize with samples from a Gaussian distribution around a given direction.
`from_homochoric`(*, h[, P, family, lattice, ...])	Initialize from homochoric vector.
`from_matrix`(*, R[, normalize, family, ...])	Initialize from rotation matrix.
`from_parallel`(*, a, b[, family, lattice, c, ...])	Initialize from pairs of two orthogonal basis vectors.
`from_quaternion`(*, q[, accept_homomorph, ...])	Initialize from quaternion.
`from_random`(*[, shape, rng_seed, family, ...])	Initialize with samples from a uniform distribution.
`from_spherical_component`(*, center, sigma[, ...])	Initialize with samples from a Gaussian distribution around a given center.
`in_SST`(vector[, proper])	Check whether given crystal frame vector falls into standard stereographic triangle of own symmetry.
`isclose`(other[, rtol, atol, equal_nan])	Report where values are approximately equal to corresponding ones of other Orientation.
`kinematics`(mode)	Return crystal kinematics systems.
`misorientation`(other)	Calculate misorientation to other Rotation.
`related`(model[, target])	All orientations related to self by given relationship model.
`relation_operations`(model[, target])	Crystallographic orientation relationships for phase transformations.
`reshape`(shape[, order])	Reshape array.
`to_SST`(vector[, proper, return_operators])	Rotate lab frame vector to ensure it falls into (improper or proper) standard stereographic triangle of crystal symmetry.
`to_frame`(*[, uvw, hkl])	Calculate crystal frame vector corresponding to lattice direction [uvw] or plane normal (hkl).
`to_lattice`(*[, direction, plane])	Calculate lattice vector corresponding to crystal frame direction or plane normal.
`to_pole`(*[, uvw, hkl, with_symmetry, normalize])	Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).

copy(rotation=None)#

Return deepcopy(self).

Create deep copy.

isclose(other, rtol=1e-05, atol=1e-08, equal_nan=True)[source]#

Report where values are approximately equal to corresponding ones of other Orientation.

Parameters:

otherOrientation: Orientation to compare against.
rtolfloat, optional: Relative tolerance of equality.
atolfloat, optional: Absolute tolerance of equality.
equal_nanbool, optional: Consider matching NaN values as equal. Defaults to True.

Returns:

masknumpy.ndarray of bool, shape (self.shape): Mask indicating where corresponding orientations are close.

allclose(other, rtol=1e-05, atol=1e-08, equal_nan=True)[source]#

Test whether all values are approximately equal to corresponding ones of other Orientation.

Parameters:

otherOrientation: Orientation to compare against.
rtolfloat, optional: Relative tolerance of equality.
atolfloat, optional: Absolute tolerance of equality.
equal_nanbool, optional: Consider matching NaN values as equal. Defaults to True.

Returns:

answerbool: Whether all values are close between both orientations.

classmethod from_quaternion(*, q, accept_homomorph=False, normalize=False, P=-1, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Initialize from quaternion.

Parameters:

qnumpy.ndarray, shape (…,4): Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1 and q_0 ≥ 0.
accept_homomorphbool, optional: Allow homomorphic variants, i.e. q_0 < 0 (negative real hemisphere). Defaults to False.
normalize: bool, optional: Allow ǀqǀ ≠ 1. Defaults to False.
Pint ∈ {-1,1}, optional: Sign convention. Defaults to -1.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

classmethod from_Euler_angles(*, phi, degrees=False, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None)[source]#

Initialize from Bunge Euler angles.

Parameters:

phinumpy.ndarray, shape (…,3): Euler angles (φ_1 ∈ [0,2π], ϕ ∈ [0,π], φ_2 ∈ [0,2π]) or (φ_1 ∈ [0,360], ϕ ∈ [0,180], φ_2 ∈ [0,360]) if degrees == True.
degreesbool, optional: Euler angles are given in degrees. Defaults to False.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.

Returns:

newdamask.Orientation

Notes

Bunge Euler angles correspond to a rotation axis sequence of z–x’–z’’.

classmethod from_axis_angle(*, n_omega, degrees=False, normalize=False, P=-1, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None)[source]#

Initialize from axis–angle pair.

Parameters:

n_omeganumpy.ndarray, shape (…,4): Axis and angle (n_1, n_2, n_3, ω) with ǀnǀ = 1 and ω ∈ [0,π] or ω ∈ [0,180] if degrees == True.
degreesbool, optional: Angle ω is given in degrees. Defaults to False.
normalize: bool, optional: Allow ǀnǀ ≠ 1. Defaults to False.
Pint ∈ {-1,1}, optional: Sign convention. Defaults to -1.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.

Returns:

newdamask.Orientation

classmethod from_basis(*, basis, orthonormal=True, reciprocal=False, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Initialize from basis vector triplet.

Parameters:

basisnumpy.ndarray, shape (…,3,3): Three three-dimensional basis vectors.
orthonormalbool, optional: Basis is strictly orthonormal, i.e. is free of stretch components. Defaults to True.
reciprocalbool, optional: Basis vectors are given in reciprocal (instead of real) space. Defaults to False.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

classmethod from_matrix(*, R, normalize=False, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Initialize from rotation matrix.

Parameters:

Rnumpy.ndarray, shape (…,3,3): Rotation matrix with det(R) = 1 and R.T ∙ R = I.
normalizebool, optional: Rescales rotation matrix to unit determinant. Defaults to False.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

classmethod from_parallel(*, a, b, family=None, lattice=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Initialize from pairs of two orthogonal basis vectors.

Parameters:

anumpy.ndarray, shape (…,2,3): Two three-dimensional vectors of first orthogonal basis.
bnumpy.ndarray, shape (…,2,3): Corresponding three-dimensional vectors of second basis.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
cfloat, optional: Length of lattice parameter ‘c’.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

classmethod from_Rodrigues_vector(*, rho, normalize=False, P=-1, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Initialize from Rodrigues–Frank vector (with angle separated from axis).

Parameters:

rhonumpy.ndarray, shape (…,4): Rodrigues–Frank vector (n_1, n_2, n_3, tan(ω/2)) with ǀnǀ = 1 and ω ∈ [0,π].
normalizebool, optional: Allow ǀnǀ ≠ 1. Defaults to False.
Pint ∈ {-1,1}, optional: Sign convention. Defaults to -1.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

classmethod from_homochoric(*, h, P=-1, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Initialize from homochoric vector.

Parameters:

hnumpy.ndarray, shape (…,3): Homochoric vector (h_1, h_2, h_3) with ǀhǀ < (3/4*π)^(1/3).
Pint ∈ {-1,1}, optional: Sign convention. Defaults to -1.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

classmethod from_cubochoric(*, x, P=-1, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Initialize from cubochoric vector.

Parameters:

xnumpy.ndarray, shape (…,3): Cubochoric vector (x_1, x_2, x_3) with max(x_i) < 1/2*π^(2/3).
Pint ∈ {-1,1}, optional: Sign convention. Defaults to -1.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

classmethod from_random(*, shape=None, rng_seed=None, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None, degrees=False)[source]#

Initialize with samples from a uniform distribution.

Parameters:

shape(sequence of) int, optional: Shape of the returned array. Defaults to None, which gives a scalar.
rng_seed{None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional: A seed to initialize the BitGenerator. Defaults to None, i.e. unpredictable entropy will be pulled from the OS.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

classmethod from_ODF(*, weights, phi, shape=None, degrees=False, fractions=True, rng_seed=None, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None)[source]#

Initialize with samples from a binned orientation distribution function (ODF).

Parameters:

weightsnumpy.ndarray, shape (n): Texture intensity values (probability density or volume fraction) at Euler space grid points.
phinumpy.ndarray, shape (n,3): Grid coordinates in Euler space at which weights are defined.
shape(sequence of) int, optional: Shape of the returned array. Defaults to None, which gives a scalar.
degreesbool, optional: Euler space grid coordinates are in degrees. Defaults to True.
fractionsbool, optional: ODF values correspond to volume fractions, not probability densities. Defaults to True.
rng_seed: {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional: A seed to initialize the BitGenerator. Defaults to None, i.e. unpredictable entropy will be pulled from the OS.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.

Returns:

newdamask.Orientation

Notes

Due to the distortion of Euler space in the vicinity of ϕ = 0, probability densities, p, defined on grid points with ϕ = 0 will never result in reconstructed orientations as their dV/V = p dγ = p × 0. Hence, it is recommended to transform any such dataset to a cell-centered version, which avoids grid points at ϕ = 0.

References

P. Eisenlohr and F. Roters, Computational Materials Science 42(4):670-678, 2008 https://doi.org/10.1016/j.commatsci.2007.09.015

classmethod from_spherical_component(*, center, sigma, shape=None, degrees=False, rng_seed=None, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None)[source]#

Initialize with samples from a Gaussian distribution around a given center.

Parameters:

centerRotation or Orientation: Central rotation.
sigmafloat: Standard deviation of (Gaussian) misorientation distribution.
shape(sequence of) int, optional: Shape of the returned array. Defaults to None, which gives a scalar.
degreesbool, optional: sigma is given in degrees. Defaults to False.
rng_seed{None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional: A seed to initialize the BitGenerator. Defaults to None, i.e. unpredictable entropy will be pulled from the OS.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.

Examples

Create a brass texture consisting of 200 orientations:

>>> import damask
>>> center = damask.Rotation.from_Euler_angles([35.,45.,0.],degrees=True)
>>> brass = damask.Rotation.from_spherical_component(center=center,sigma=3.,shape=200,degrees=True)

Create a Goss texture consisting of 100 orientations:

>>> import damask
>>> center = damask.Rotation.from_Euler_angles([0.,45.,0.],degrees=True)
>>> goss = damask.Rotation.from_spherical_component(center=center,sigma=3.,shape=100,degrees=True)

classmethod from_fiber_component(*, crystal, sample, sigma=0.0, shape=None, degrees=False, rng_seed=None, family=None, lattice=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None)[source]#

Initialize with samples from a Gaussian distribution around a given direction.

Parameters:

crystalnumpy.ndarray, shape (2): Polar coordinates (polar angle θ from [0 0 1], azimuthal angle φ from [1 0 0]) of fiber direction in crystal frame.
samplenumpy.ndarray, shape (2): Polar coordinates (polar angle θ from z, azimuthal angle φ from x) of fiber direction in sample frame.
sigmafloat, optional: Standard deviation of (Gaussian) misorientation distribution. Defaults to 0.
shape(sequence of) int, optional: Shape of the returned array. Defaults to None, which gives a scalar.
degreesbool, optional: sigma and polar coordinates are given in degrees. Defaults to False.
rng_seed{None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional: A seed to initialize the BitGenerator. Defaults to None, i.e. unpredictable entropy will be pulled from the OS.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.

Returns:

newdamask.Orientation

Notes

The crystal direction for (θ=0,φ=0) is [0 0 1], the sample direction for (θ=0,φ=0) is z.

Polar coordinates follow the ISO 80000-2:2019 convention typically used in physics. See https://en.wikipedia.org/wiki/Spherical_coordinate_system.

Ranges 0≤θ≤π and 0≤φ≤2π give a unique set of coordinates.

Examples

Create an ideal α-fiber texture (<1 1 0> ǀǀ RD=x) consisting of 200 orientations:

>>> import damask
>>> import numpy as np
>>> alpha = damask.Rotation.from_fiber_component([np.pi/4.,0.],[np.pi/2.,0.],shape=200)

Create an ideal γ-fiber texture (<1 1 1> ǀǀ ND=z) consisting of 100 orientations:

>>> import damask
>>> gamma = damask.Rotation.from_fiber_component([54.7,45.],[0.,0.],shape=100,degrees=True)

classmethod from_directions(uvw, hkl, **kwargs)[source]#

Initialize orientation object from the crystallographic direction and plane parallel to lab x and z, respectively.

Parameters:

uvwnumpy.ndarray, shape (…,3): Lattice direction aligned with lab frame x-direction.
hklnumpy.ndarray, shape (…,3): Lattice plane normal aligned with lab frame z-direction.
family{‘triclinic’, ‘monoclinic’, ‘orthorhombic’, ‘tetragonal’, ‘hexagonal’, ‘cubic’}, optional.: Name of the crystal family. Will be inferred if ‘lattice’ is given.
lattice{‘aP’, ‘mP’, ‘mS’, ‘oP’, ‘oS’, ‘oI’, ‘oF’, ‘tP’, ‘tI’, ‘hP’, ‘cP’, ‘cI’, ‘cF’}, optional.: Name of the Bravais lattice in Pearson notation.
afloat, optional: Length of lattice parameter ‘a’.
bfloat, optional: Length of lattice parameter ‘b’.
cfloat, optional: Length of lattice parameter ‘c’.
alphafloat, optional: Angle between b and c lattice basis.
betafloat, optional: Angle between c and a lattice basis.
gammafloat, optional: Angle between a and b lattice basis.
degreesbool, optional: Angles are given in degrees. Defaults to False.

Returns:

newdamask.Orientation

property equivalent#

Orientations that are symmetrically equivalent.

One dimension (length corresponds to number of symmetrically equivalent orientations) is added to the left of the Rotation array.

property reduced#: Select symmetrically equivalent orientation that falls into fundamental zone according to symmetry.

property in_FZ#

Check whether orientation falls into fundamental zone of own symmetry.

Returns:

innumpy.ndarray of bool, shape (self.shape): Whether Rodrigues-Frank vector falls into fundamental zone.

Notes

Fundamental zones in Rodrigues space are point-symmetric around origin.

References

A. Heinz and P. Neumann, Acta Crystallographica Section A 47:780-789, 1991 https://doi.org/10.1107/S0108767391006864

property in_disorientation_FZ#

Check whether orientation falls into fundamental zone of disorientations.

Returns:

innumpy.ndarray of bool, shape (self.shape): Whether Rodrigues-Frank vector falls into disorientation FZ.

References

A. Heinz and P. Neumann, Acta Crystallographica Section A 47:780-789, 1991 https://doi.org/10.1107/S0108767391006864

disorientation(other, return_operators=False)[source]#

Calculate disorientation between self and given other orientation.

Parameters:

otherOrientation: Orientation to calculate disorientation for. Shape of other blends with shape of own rotation array. For example, shapes of (2,3) for own rotations and (3,2) for other’s result in (2,3,2) disorientations.
return_operatorsbool, optional: Return index pair of symmetrically equivalent orientations that result in disorientation axis falling into FZ. Defaults to False.

Returns:

disorientationOrientation: Disorientation between self and other.
operatorsnumpy.ndarray of int, shape (…,2), conditional: Index of symmetrically equivalent orientation that rotated vector to the SST.

Notes

Requires same crystal family for both orientations.

Examples

Disorientation between two specific orientations of hexagonal symmetry:

>>> import damask
>>> a = damask.Orientation.from_Euler_angles(phi=[123,32,21],degrees=True,family='hexagonal')
>>> b = damask.Orientation.from_Euler_angles(phi=[104,11,87],degrees=True,family='hexagonal')
>>> a.disorientation(b)
Crystal family hexagonal
Quaternion: (real=0.976, imag=<+0.189, +0.018, +0.103>)
Matrix:
[[ 0.97831006  0.20710935  0.00389135]
 [-0.19363288  0.90765544  0.37238141]
 [ 0.07359167 -0.36505797  0.92807163]]
Bunge Eulers / deg: (11.40, 21.86, 0.60)

Plot a sample from the Mackenzie distribution.

>>> import matplotlib.pyplot as plt
>>> import damask
>>> N = 10000
>>> a = damask.Orientation.from_random(shape=N,family='cubic')
>>> b = damask.Orientation.from_random(shape=N,family='cubic')
>>> n,omega = a.disorientation(b).as_axis_angle(degrees=True,pair=True)
>>> plt.hist(omega,25)
>>> plt.show()

average(weights=None, return_cloud=False)[source]#

Return orientation average over last dimension.

Parameters:

weightsnumpy.ndarray, shape (self.shape), optional: Relative weights of orientations. Defaults to equal weights.
return_cloudbool, optional: Return the specific (symmetrically equivalent) orientations that were averaged. Defaults to False.

Returns:

averageOrientation: Weighted average of original Orientation field.
cloudOrientations, conditional: Symmetrically equivalent version of each orientation that were actually used in averaging.

References

J.C. Glez and J. Driver, Journal of Applied Crystallography 34:280-288, 2001 https://doi.org/10.1107/S0021889801003077

to_SST(vector, proper=False, return_operators=False)[source]#

Rotate lab frame vector to ensure it falls into (improper or proper) standard stereographic triangle of crystal symmetry.

Parameters:

vectornumpy.ndarray, shape (…,3): Lab frame vector to align with crystal frame direction. Shape of vector blends with shape of own rotation array. For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
properbool, optional: Consider only vectors with z >= 0, hence combine two neighboring SSTs. Defaults to False.
return_operatorsbool, optional: Return the symmetrically equivalent orientation that rotated vector to SST. Defaults to False.

Returns:

vector_SSTnumpy.ndarray, shape (…,3): Rotated vector falling into SST.
operatornumpy.ndarray of int, shape (…), conditional: Index of symmetrically equivalent orientation that rotated vector to SST.

in_SST(vector, proper=False)[source]#

Check whether given crystal frame vector falls into standard stereographic triangle of own symmetry.

Parameters:

vectornumpy.ndarray, shape (…,3): Vector to check.
properbool, optional: Consider only vectors with z >= 0, hence combine two neighboring SSTs. Defaults to False.

Returns:

innumpy.ndarray, shape (…): Whether vector falls into SST.

IPF_color(vector, in_SST=True, proper=False)[source]#

Map lab frame vector to RGB color within standard stereographic triangle of own symmetry.

Parameters:

vectornumpy.ndarray, shape (…,3): Lab frame vector to colorize. Shape of vector blends with shape of own rotation array. For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
in_SSTbool, optional: Consider symmetrically equivalent orientations such that poles are located in SST. Defaults to True.
properbool, optional: Consider only vectors with z >= 0, hence combine two neighboring SSTs (with mirrored colors). Defaults to False.

Returns:

rgbnumpy.ndarray, shape (…,3): RGB array of IPF colors.

Examples

Inverse pole figure color of the e_3 lab direction for a crystal in “Cube” orientation with cubic symmetry:

>>> import damask
>>> o = damask.Orientation(family='cubic')
>>> o.IPF_color([0,0,1])
array([1., 0., 0.])

Sample standard triangle for hexagonal symmetry:

>>> import damask
>>> from matplotlib import pyplot as plt
>>> lab = [0,0,1]
>>> o = damask.Orientation.from_random(shape=500000,family='hexagonal')
>>> coord = damask.util.project_equal_area(o.to_SST(lab))
>>> color = o.IPF_color(lab)
>>> plt.scatter(coord[:,0],coord[:,1],color=color,s=.06)
>>> plt.axis('scaled')
>>> plt.show()

to_pole(*, uvw=None, hkl=None, with_symmetry=False, normalize=True)[source]#

Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).

Parameters:

uvw|hklnumpy.ndarray, shape (…,3): Miller indices of crystallographic direction or plane normal. Shape of vector blends with shape of own rotation array. For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
with_symmetrybool, optional: Calculate all N symmetrically equivalent vectors. Defaults to False.
normalizebool, optional: Normalize output vector. Defaults to True.

Returns:

vectornumpy.ndarray, shape (…,3) or (…,N,3): Lab frame vector (or vectors if with_symmetry) along [uvw] direction or (hkl) plane normal.

Schmid(*, N_slip=None, N_twin=None)[source]#

Calculate Schmid matrix P = d ⨂ n in the lab frame for selected deformation systems.

Parameters:

N_slip|N_twin‘*’ or sequence of int: Number of deformation systems per family of the deformation system. Use ‘*’ to select all.

Returns:

Pnumpy.ndarray, shape (N,…,3,3): Schmid matrix for each of the N deformation systems.

Examples

Schmid matrix (in lab frame) of first octahedral slip system of a face-centered cubic crystal in “Goss” orientation.

>>> import numpy as np
>>> import damask
>>> np.set_printoptions(3,suppress=True,floatmode='fixed')
>>> O = damask.Orientation.from_Euler_angles(phi=[0,45,0],degrees=True,lattice='cF')
>>> O.Schmid(N_slip=[12])[0]
array([[ 0.000,  0.000,  0.000],
       [ 0.577, -0.000,  0.816],
       [ 0.000,  0.000,  0.000]])

related(model, target=None)[source]#

All orientations related to self by given relationship model.

Parameters:

modelstr: Orientation relationship model selected from self.orientation_relationships.
targetCrystal, optional: Crystal to transform to. Providing this parameter allows specification of non-standard lattice parameters. Default is inferred from selected model and uses standard lattice parameters.

Returns:

relOrientation, shape (:,self.shape): Orientations related to self according to the selected model for the orientation relationship.

Examples

Face-centered cubic orientations following from a body-centered cubic crystal in “Cube” orientation according to the Bain orientation relationship (cI -> cF).

>>> import numpy as np
>>> import damask
>>> np.set_printoptions(3,suppress=True,floatmode='fixed')
>>> damask.Orientation(lattice='cI').related('Bain')
Crystal family: cubic
Bravais lattice: cF
a=1 m, b=1 m, c=1 m
α=90°, β=90°, γ=90°
Quaternions of shape (3,)
[[0.924 0.383 0.000 0.000]
 [0.924 0.000 0.383 0.000]
 [0.924 0.000 0.000 0.383]]

append(other)#

Extend array along first dimension with other array(s).

Parameters:

other(list of) damask.Rotation

apply(other)#

Return self@other.

Rotate vector, second-order tensor, or fourth-order tensor. other is interpreted as an array of tensor quantities with the highest-possible order considering the shape of self. Compatible innermost dimensions will blend. For instance, shapes of (2,) and (3,3) for self and other prompt interpretation of other as a second-rank tensor and result in (2,) rotated tensors, whereas shapes of (2,1) and (3,3) for self and other result in (2,3) rotated vectors.

Parameters:

othernumpy.ndarray, shape (…,3), (…,3,3), or (…,3,3,3,3): Vector or tensor on which to apply the rotation.

Returns:

rotatednumpy.ndarray, shape (…,3), (…,3,3), or (…,3,3,3,3): Rotated vector or tensor, i.e. transformed to frame defined by rotation.

Examples

All below examples rely on imported modules: >>> import numpy as np >>> import damask

Application of twelve (random) rotations to a set of five vectors.

>>> r = damask.Rotation.from_random(shape=(12))
>>> o = np.ones((5,3))
>>> (r@o).shape                                    # (12) @ (5, 3)
(12,5, 3)

Application of a (random) rotation to all twelve second-rank tensors.

>>> r = damask.Rotation.from_random()
>>> o = np.ones((12,3,3))
>>> (r@o).shape                                    # (1) @ (12, 3,3)
(12,3,3)

Application of twelve (random) rotations to the corresponding twelve second-rank tensors.

>>> r = damask.Rotation.from_random(shape=(12))
>>> o = np.ones((12,3,3))
>>> (r@o).shape                                    # (12) @ (3,3)
(12,3,3)

Application of each of three (random) rotations to all three vectors.

>>> r = damask.Rotation.from_random(shape=(3))
>>> o = np.ones((3,3))
>>> (r[...,np.newaxis]@o[np.newaxis,...]).shape    # (3,1) @ (1,3, 3)
(3,3,3)

Application of twelve (random) rotations to all twelve second-rank tensors.

>>> r = damask.Rotation.from_random(shape=(12))
>>> o = np.ones((12,3,3))
>>> (r@o[np.newaxis,...]).shape                    # (12) @ (1,12, 3,3)
(12,3,3,3)

as_Euler_angles(degrees=False)#

Represent as Bunge Euler angles.

Parameters:

degreesbool, optional: Return angles in degrees. Defaults to False.

Returns:

phinumpy.ndarray, shape (…,3): Bunge Euler angles (φ_1 ∈ [0,2π], ϕ ∈ [0,π], φ_2 ∈ [0,2π]) or (φ_1 ∈ [0,360], ϕ ∈ [0,180], φ_2 ∈ [0,360]) if degrees == True.

Notes

Bunge Euler angles correspond to a rotation axis sequence of z–x’–z’’.

Examples

Cube orientation as Bunge Euler angles.

>>> import damask
>>> damask.Rotation([1,0,0,0]).as_Euler_angles()
array([0., 0., 0.])

as_Rodrigues_vector(compact=False)#

Represent as Rodrigues–Frank vector with separate axis and angle argument.

Parameters:

compactbool, optional: Return three-component Rodrigues–Frank vector, i.e. axis and angle argument are not separated.

Returns:

rhonumpy.ndarray, shape (…,4) or (…,3) if compact == True: Rodrigues–Frank vector [n_1, n_2, n_3, tan(ω/2)] with ǀnǀ = 1 and ω ∈ [0,π] or [n_1, n_2, n_3] with ǀnǀ = tan(ω/2) and ω ∈ [0,π] if compact == True.

Examples

Cube orientation as three-component Rodrigues–Frank vector.

>>> import damask
>>> damask.Rotation([1,0,0,0]).as_Rodrigues_vector(compact=True)
array([ 0.,  0., 0.])

as_axis_angle(degrees=False, pair=False)#

Represent as axis–angle pair.

Parameters:

degreesbool, optional: Return rotation angle in degrees. Defaults to False.
pairbool, optional: Return tuple of axis and angle. Defaults to False.

Returns:

n_omeganumpy.ndarray, shape (…,4) or tuple ((…,3), (…)) if pair == True: Axis and angle [n_1, n_2, n_3, ω] with ǀnǀ = 1 and ω ∈ [0,π] or ω ∈ [0,180] if degrees == True.

Examples

Cube orientation as axis–angle pair.

>>> import damask
>>> damask.Rotation([1,0,0,0]).as_axis_angle(pair=True)
(array([0., 0., 1.]), array(0.))

as_cubochoric()#

Represent as cubochoric vector.

Returns:

xnumpy.ndarray, shape (…,3): Cubochoric vector (x_1, x_2, x_3) with max(x_i) < 1/2*π^(2/3).

Examples

Cube orientation as cubochoric vector.

>>> import damask
>>> damask.Rotation([1,0,0,0]).as_cubochoric()
array([0., 0., 0.])

as_homochoric()#

Represent as homochoric vector.

Returns:

hnumpy.ndarray, shape (…,3): Homochoric vector (h_1, h_2, h_3) with ǀhǀ < (3/4*π)^(1/3).

Examples

Cube orientation as homochoric vector.

>>> import damask
>>> damask.Rotation([1,0,0,0]).as_homochoric()
array([0., 0., 0.])

as_matrix()#

Represent as rotation matrix.

Returns:

Rnumpy.ndarray, shape (…,3,3): Rotation matrix R with det(R) = 1, R.T ∙ R = I.

Examples

Cube orientation as rotation matrix.

>>> import damask
>>> damask.Rotation([1,0,0,0]).as_matrix()
array([[1., 0., 0.],
       [0., 1., 0.],
       [0., 0., 1.]])

as_quaternion()#

Represent as unit quaternion.

Returns:

qnumpy.ndarray, shape (…,4): Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1, q_0 ≥ 0.

property basis_real#

Return orthogonal real space crystal basis.

References

C.T. Young and J.L. Lytton, Journal of Applied Physics 43:1408–1417, 1972 https://doi.org/10.1063/1.1661333

property basis_reciprocal#: Return reciprocal (dual) crystal basis.

broadcast_to(shape, mode='right')#

Broadcast array.

Parameters:

shape(sequence of) int: Shape of broadcasted array, needs to be compatible with the original shape.
modestr, optional: Where to preferentially locate missing dimensions. Either ‘left’ or ‘right’ (default).

Returns:

broadcasteddamask.Rotation: Rotation broadcasted to given shape.

flatten(order='C')#

Flatten array.

Parameters:

order{‘C’, ‘F’, ‘A’}, optional: ‘C’ flattens in row-major (C-style) order. ‘F’ flattens in column-major (Fortran-style) order. ‘A’ flattens in column-major order if object is Fortran contiguous in memory, row-major order otherwise. Defaults to ‘C’.

Returns:

flatteneddamask.Rotation: Rotation flattened to single dimension.

property immutable#: Return immutable lattice parameters.

kinematics(mode)#

Return crystal kinematics systems.

Parameters:

mode{‘slip’,’twin’}: Deformation mode.

Returns:

direction_planedictionary: Directions and planes of deformation mode families.

property lattice_points#: Return lattice points.

misorientation(other)#

Calculate misorientation to other Rotation.

Parameters:

otherdamask.Rotation: Rotation to which the misorientation is computed.

Returns:

gdamask.Rotation: Misorientation.

property orientation_relationships#: Return labels of orientation relationships.

property parameters#: Return lattice parameters a, b, c, alpha, beta, gamma.

property ratio#: Return axes ratios of own lattice.

relation_operations(model, target=None)#

Crystallographic orientation relationships for phase transformations.

Parameters:

modelstr: Name of orientation relationship.
targetCrystal, optional: Crystal to transform to. Providing this parameter allows specification of non-standard lattice parameters. Default is inferred from selected model and uses standard lattice parameters.

Returns:

operations(string, damask.Rotation): Resulting lattice and rotations characterizing the orientation relationship.

References

S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013 https://doi.org/10.1016/j.jallcom.2012.02.004

K. Kitahara et al., Acta Materialia 54(5):1279-1288, 2006 https://doi.org/10.1016/j.actamat.2005.11.001

Y. He et al., Journal of Applied Crystallography 39:72-81, 2006 https://doi.org/10.1107/S0021889805038276

H. Kitahara et al., Materials Characterization 54(4-5):378-386, 2005 https://doi.org/10.1016/j.matchar.2004.12.015

Y. He et al., Acta Materialia 53(4):1179-1190, 2005 https://doi.org/10.1016/j.actamat.2004.11.021

reshape(shape, order='C')#

Reshape array.

Parameters:

shape(sequence of) int: New shape, number of elements needs to match the original shape. If an integer is supplied, then the result will be a 1-D array of that length.
order{‘C’, ‘F’, ‘A’}, optional: ‘C’ flattens in row-major (C-style) order. ‘F’ flattens in column-major (Fortran-style) order. ‘A’ flattens in column-major order if object is Fortran contiguous in memory, row-major order otherwise. Defaults to ‘C’.

Returns:

reshapeddamask.Rotation: Rotation of given shape.

property standard_triangle#

Corners of the standard triangle.

Notes

Not yet defined for monoclinic.

References

Bases are computed from

>>> basis = {
...    'cubic' :       np.linalg.inv(np.array([[0.,0.,1.],                           # direction of red
...                                            [1.,0.,1.]/np.sqrt(2.),               #              green
...                                            [1.,1.,1.]/np.sqrt(3.)]).T),          #              blue
...    'hexagonal' :   np.linalg.inv(np.array([[0.,0.,1.],                           # direction of red
...                                            [1.,0.,0.],                           #              green
...                                            [np.sqrt(3.),1.,0.]/np.sqrt(4.)]).T), #              blue
...    'tetragonal' :  np.linalg.inv(np.array([[0.,0.,1.],                           # direction of red
...                                            [1.,0.,0.],                           #              green
...                                            [1.,1.,0.]/np.sqrt(2.)]).T),          #              blue
...    'orthorhombic': np.linalg.inv(np.array([[0.,0.,1.],                           # direction of red
...                                            [1.,0.,0.],                           #              green
...                                            [0.,1.,0.]]).T),                      #              blue
...    }

property symmetry_operations#

Return symmetry operations.

References

U.F. Kocks et al., Texture and Anisotropy: Preferred Orientations in Polycrystals and their Effect on Materials Properties. Cambridge University Press 1998. Table II

to_frame(*, uvw=None, hkl=None)#

Calculate crystal frame vector corresponding to lattice direction [uvw] or plane normal (hkl).

Parameters:

uvw|hklnumpy.ndarray, shape (…,3): Miller indices of crystallographic direction or plane normal.

Returns:

vectornumpy.ndarray, shape (…,3): Crystal frame vector in real space along [uvw] direction or in reciprocal space along (hkl) plane normal.

Examples

Crystal frame vector (real space) of Magnesium corresponding to [1,1,0] direction:

>>> import damask
>>> Mg = damask.Crystal(lattice='hP', a=321e-12, c=521e-12)
>>> Mg.to_frame(uvw=[1, 1, 0])
array([1.60500000e-10, 2.77994155e-10, 0.00000000e+00])

Crystal frame vector (reciprocal space) of Titanium along (1,0,0) plane normal:

>>> import damask
>>> Ti = damask.Crystal(lattice='hP', a=295e-12, c=469e-12)
>>> Ti.to_frame(hkl=(1, 0, 0))
array([ 3.38983051e+09,  1.95711956e+09, -4.15134508e-07])

to_lattice(*, direction=None, plane=None)#

Calculate lattice vector corresponding to crystal frame direction or plane normal.

Parameters:

direction|planenumpy.ndarray, shape (…,3): Real space vector along direction or reciprocal space vector along plane normal.

Returns:

Millernumpy.ndarray, shape (…,3): Lattice vector of direction or plane. Use util.scale_to_coprime to convert to (integer) Miller indices.