geom.functions.translate

Attributes

param

Functions

select_case(inp)	Selects the appropriate translation function based on user input.
translate_controlled_distance(inp)	Translates a second molecule to a controlled distance from a fixed first molecule.
translate_1(inp)	Translates a single molecule by a given shift distance.
translate_center(inp)	Translates a single molecule geometrical center to the origin of coordinates.

Module Contents

geom.functions.translate.param

geom.functions.translate.select_case(inp)

Selects the appropriate translation function based on user input.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Calls the corresponding translation function.

Return type:

None

geom.functions.translate.translate_controlled_distance(inp)

Translates a second molecule to a controlled distance from a fixed first molecule.

This function moves geom2 while keeping geom1 fixed, ensuring that the minimum distance between the two structures meets the user-defined criteria.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Saves the translated geometry at the optimized distances.

Return type:

None

Notes

• Reads the molecular geometries from input files.

• Performs an initial shift to move geom2 far from geom1.

• Adjusts the translation direction based on calculated minimum distance.

• Iteratively optimizes the distance between geom1 and geom2.

• Saves the final translated geometry for each desired distance.

• If optimization fails, raises an error.

geom.functions.translate.translate_1(inp)

Translates a single molecule by a given shift distance.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Saves the translated geometry.

Return type:

None

Notes

• Reads the molecular geometry from an input file.

• Translates the molecule by the specified shift along a defined axis.

• Saves the new geometry after translation.

geom.functions.translate.translate_center(inp)

Translates a single molecule geometrical center to the origin of coordinates.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Saves the translated geometry.

Return type:

None

Notes

• Reads the molecular geometry from an input file.

• Translates the molecule geometrical center to the origin of coordinates.

• Saves the new geometry after translation.