schrodinger.application.jaguar.scan module

Support functions and classes for Jaguar scans.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.jaguar.scan.Scan(var_name, initial=None, final=None, steps=None, step_size=None, at_values=None)

Bases: object

A class for storing information about geometry scan variables.

precision = 0.001

final

final scan value

initial

initial scan value

steps

number of steps in the scan

step_size

step size (None for ‘at values’ scans)

at_values

an array of the scan values for ‘at values’ scans

static parse(zvarstring)

Parse a scan definition string and return a Scan object.