geom.functions.various

Functions

select_case(inp)	Selects and executes a small task based on user input.
min_dist(inp)	Computes the minimum distance between two molecular geometries.
geom_center(inp)	Calculates the geometrical center of a molecule.
geom_specular(inp)	Creates a specular (mirror image) geometry of a molecule.
merge_geoms(inp)	Merges two molecular geometries into a single structure.

Module Contents

geom.functions.various.select_case(inp)

Selects and executes a small task based on user input.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Calls the corresponding function.

Return type:

None

Notes

• Supports calculating the minimum distance, geometrical center, specular transformation, and merging geometries.

geom.functions.various.min_dist(inp)

Computes the minimum distance between two molecular geometries.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Prints the calculated minimum distance.

Return type:

None

Notes

• Reads the geometries of two molecules from input files.

• Uses calc_min_distance from tools.py to determine the minimum distance.

• Outputs the result via output.print_min_dist().

geom.functions.various.geom_center(inp)

Calculates the geometrical center of a molecule.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Prints the geometrical center coordinates.

Return type:

None

Notes

• Reads the molecular geometry from an input file.

• Computes the center using the molecule’s atomic coordinates.

• Outputs the computed center via output.print_geom_center().

geom.functions.various.geom_specular(inp)

Creates a specular (mirror image) geometry of a molecule.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Saves the mirrored geometry.

Return type:

None

Notes

• Reads the molecular geometry from an input file.

• Reflects the molecule across the x-axis.

• Translates the mirrored molecule by a shift distance (5 Å + molecule width).

• Saves the new geometry file.

geom.functions.various.merge_geoms(inp)

Merges two molecular geometries into a single structure.

Parameters:

inp (input_class) – An instance containing input parameters.

Returns:

Saves the merged geometry.

Return type:

None

Notes

• Reads two molecular geometries from input files.

• Uses merge_geoms from tools.py to combine the structures.

• Saves the merged structure to an output file.