interpolated fields#

This module implements the generic InterpolatedField class

See also

atomsmltr.environment.fields.magnetic

class atomsmltr.environment.fields.interpolated.InterpolatedField(data_position: ndarray, data_field: ndarray, origin: ndarray = (0, 0, 0), scale: float = 1.0, tag: str = None)[source]#

Bases: Field

Creates an interpolated field from input values.

Parameters:

  • data_position (array) – the ‘position’ data of the field to interpolate

  • data_field (array) – the ‘value’ data of the field to interpolate

  • origin (array, shape (3,), optional) – cartesian coordinates of the origin for the field. If not set to (0,0,0), it will shift the interpolated field w.r.t the initial data, by default (0, 0, 0)

  • scale (float, optional) – a scale factor for the interpolated field, by default 1.0

  • tag (str, optional) – the field tag, by default None

abstractmethod interpolate(data_position: ndarray, data_field: ndarray)[source]#

(re)initialize the interpolation

Parameters:

  • data_position (array) – the ‘position’ data of the field to interpolate

  • data_field (array) – the ‘value’ data of the field to interpolate

property origin: ndarray#

the origin for the interpolated field

Type:

array, shape (,3)

property scale: float#

a scale factor for the field

Type:

float

class atomsmltr.environment.fields.interpolated.InterpolatedField1D1D(data_position: ndarray, data_field: ndarray, field_direction: ndarray = (1, 0, 0), position_direction: ndarray = (1, 0, 0), origin: ndarray = (0, 0, 0), scale: float = 1.0, tag: str = None)[source]#

Bases: InterpolatedField

Creates an interpolated 1D field from 1D input values.

Parameters:

  • data_position (array, shape (,n)) – the ‘position’ data of the field to interpolate

  • data_field (array, shape (,n)) – the amplitude of the field to interpolate

  • field_direction (array, shape (,3)) – the direction to which the interpolated field will point at

  • position_direction (array, shape (,3)) – the direction corresponding to the data_position ‘position’ array

  • origin (array, shape (3,), optional) – cartesian coordinates of the origin for the field. If not set to (0,0,0), it will shift the interpolated field w.r.t the initial data, by default (0, 0, 0)

  • scale (float, optional) – a scale factor for the interpolated field, by default 1.0

  • tag (str, optional) – the field tag, by default None

property data_field: ndarray#

y data used for interpolation

Type:

array

property data_position: ndarray#

x data used for interpolation

Type:

array

property field_direction: ndarray#

direction of the field

Type:

array, shape (3,)

gen_infostring_obj()[source]#

Generates an info string object

interpolate(data_position, data_field)[source]#

(re)initialize the interpolation

Parameters:

  • data_position (array) – the ‘position’ data of the field to interpolate

  • data_field (array) – the ‘value’ data of the field to interpolate

property position_direction: ndarray#

the direction corresponding to the data_position ‘position’ array

Type:

array, shape (,3)

class atomsmltr.environment.fields.interpolated.InterpolatedField3D3D(data_position: tuple, data_field: ndarray, origin: ndarray = (0, 0, 0), scale: float = 1.0, tag: str = None)[source]#

Bases: InterpolatedField

Creates an interpolated 3D field from 3D input values.

Parameters:

  • data_position (tuple of 3 ndarray of float, with shapes (m,), (n,) and (p,)) – the ‘x’, ‘y’ and ‘z’ position points of the field to interpolate

  • data_field (array, shape (m,n,p,3)) – the magnetic field to interpolate

  • origin (array, shape (3,), optional) – cartesian coordinates of the origin for the field. If not set to (0,0,0), it will shift the interpolated field w.r.t the initial data, by default (0, 0, 0)

  • scale (float, optional) – a scale factor for the interpolated field, by default 1.0

  • tag (str, optional) – the field tag, by default None

property data_field: ndarray#

field data used for interpolation

Type:

array

property data_position: tuple#

position data used for interpolation

Type:

tuple of 3 arrays

gen_infostring_obj()[source]#

Generates an info string object

interpolate(data_position: tuple, data_field: ndarray, fill_value: float = None, bounds_error: bool = False, **kwargs)[source]#

(re)initialize the interpolation

Parameters:

  • data_position (tuple of 3 ndarray of float, with shapes (m,), (n,) and (p,)) – the ‘x’, ‘y’ and ‘z’ position points of the field to interpolate

  • data_field (array, shape (m,n,p,3)) – the magnetic field to interpolate

  • fill_value (float, optional, defaults to None) – The value to use for points outside of the interpolation domain. If None, values outside the domain are extrapolated

  • bounds_error (bool, optional, default to False) – If True, when interpolated values are requested outside of the domain of the input data, a ValueError is raised. If False, then fill_value is used.

  • **kwargs – keyword arguments are passed to Scipy RegularGridInterpolator