misc#
a collection of useful functions
- atomsmltr.utils.misc.check_position_array(position, nocheck=False)[source]#
Checks that a position array matches our vectorization convention.
It raises an error if the shape is not good.
- Parameters:
position (array) – the array to check
nocheck (bool, optional) – if set to True, the function is bypasses
- Returns:
the array
- Return type:
position
Notes
positions array should have a shape (3,) or (n1, n2, .., 3).
In all cases, the last dimension contains cordinates (x, y, z), in meter and in the lab frame
- atomsmltr.utils.misc.check_position_speed_array(position, nocheck=False)[source]#
Checks that a position array matches our vectorization convention.
It raises an error if the shape is not good.
- Parameters:
position (array) – the array to check
nocheck (bool, optional) – if set to True, the function is bypasses
- Returns:
the array
- Return type:
position
Notes
positions array should have a shape (6,) or (n1, n2, .., 6).
In all cases, the last dimension contains cordinates (x, y, z, vx, vy, vz), in meter and in the lab frame
- atomsmltr.utils.misc.check_positive_float(param_name: str, value: float) None[source]#
internal function to check that a parameter is a positive float, raises a ValueError if not.
- Parameters:
param_name (str) – name of the checked parameter, to give context in the exception
value (float) – value of the paramater to check
- atomsmltr.utils.misc.check_scalar_field_value_function(func)[source]#
Used in tests : checks that a function yielding values of a 3D scalar field field behaves correctly with numpy arrays.
for input of shape (…, 1) should return shape (…, 1)
- Parameters:
func (function) – the function to check