geom.functions.rotate

Functions

select_case(inp)	Selects the appropriate rotation function based on user input.
rotate_angles(inp)	Rotates a molecule at a list of angles specified in the input.
rotate_1(inp)	Rotates a molecule to a specified single angle.

Module Contents

geom.functions.rotate.select_case(inp)

Selects the appropriate rotation function based on user input.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Calls the corresponding rotation function.

Return type:

None

geom.functions.rotate.rotate_angles(inp)

Rotates a molecule at a list of angles specified in the input.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Saves the rotated geometry for each angle.

Return type:

None

Notes

• Reads the molecule from the specified geometry file.

• Adjusts angles based on the specified axis direction.

• Iterates through the list of angles and applies rotation.

• Saves each rotated geometry as an output file.

geom.functions.rotate.rotate_1(inp)

Rotates a molecule to a specified single angle.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Saves the rotated geometry.

Return type:

None

Notes

• Reads the molecule from the specified geometry file.

• Adjusts the rotation angle based on the specified axis direction.

• Applies the rotation transformation.

• Saves the rotated geometry as an output file.