Module zmutils

Contains classes for working with Z-Matrices

Classes

ZAtom
A single atom in a Z-matrix

ZMatrix
Contains the z-matrix for a structure

Functions

str

add_zmatrix_lines(lines, zmat)
Add the lines defining a z-matrix to the character string using the format required by Jaguar input files.

replace_coords_with_zmat(path, zmat)
Replace the coordinate section in a jaguar input file with the z-matrix.

Variables

__doc__ = ...

__package__ = 'schrodinger.application.matsci'

Function Details

Add the lines defining a z-matrix to the character string using the format required by Jaguar input files.

Parameters:

lines (str) - The string to add the z-matrix to
zmat (schrodinger.application.matsci.zmutils.ZMatrix) - The ZMatrix that defines the lines to be added

Returns: str

The original lines with the z-matrix lines appended. The initial '&zmat' and the closing '&' are appended by this function

Replace the coordinate section in a jaguar input file with the z-matrix. Replaces the current:

&zmat ... &

section with

&zmat ... & &zvar ... &

Parameters:

Variables Details

Value:

"""
Contains classes for working with Z-Matrices

Copyright Schrodinger, LLC. All rights reserved.
"""