Util module¶
A collection of utility functions.
-
class
sdanalysis.util.
Variables
(temperature, pressure, crystal, iteration_id)[source]¶ Bases:
tuple
-
property
crystal
¶ Alias for field number 2
-
classmethod
from_filename
(fname)[source]¶ Create a Variables instance taking information from a path.
This extracts the information about the value of variables used within a simulation trajectory from the filename. This is expecting the information in a specific format, where values are separated by the dash character -.
- Parameters
fname (
Union
[str
,Path
]) – The full path of the filename from which to extract the information.
Warning
This is expecting the full name of the file, including the extension. Should there not be an extension on the filename, values could be stripped giving undefined behaviour.
- Return type
-
property
iteration_id
¶ Alias for field number 3
-
property
pressure
¶ Alias for field number 1
-
property
temperature
¶ Alias for field number 0
-
property
-
sdanalysis.util.
create_freud_box
(box, is_2D=True)[source]¶ Convert an array of box values to a box for use with freud functions
The freud package has a special type for the description of the simulation cell, the Box class. This is a function to take an array of lengths and tilts to simplify the creation of the Box class for use with freud.
- Return type
Box
-
sdanalysis.util.
get_filename_vars
(fname)[source]¶ Extract variables information from a filename.
This extracts the information about the value of variables used within a simulation trajectory from the filename. This is expecting the information in a specific format, where values are separated by the dash character -.
- Parameters
fname (
Union
[str
,Path
]) – The full path of the filename from which to extract the information.
Warning
This is expecting the full name of the file, including the extension. Should there not be an extension on the filename, values could be stripped giving undefined behaviour.
- Return type
-
sdanalysis.util.
quaternion2z
(quaternion)[source]¶ Convert a rotation about the z axis to a quaternion.
This is a helper for 2D simulations, taking the rotation of a particle about the z axis and converting it to a quaternion. The input angle theta is assumed to be in radians.
- Return type
-
sdanalysis.util.
set_filename_vars
(fname, sim_params)[source]¶ Set the variables of the simulations params according to the filename.
- Return type
None