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
__init__(var_name, initial=None, final=None, steps=None, step_size=None, at_values=None)

This constructor can be used for two different types of scans - regular and irregular. For regular scans, the ‘initial’ argument must be specified along with two out of the three arguments ‘final,’ ‘steps,’ or ‘step_size.’ For irregular scans, the only argument that should be specified is ‘at_values.’

Attributes

var_name (str)
The name of the variable the scan is based on.
initial (float)
The starting point for a scan.
final (float)
The final point for a scan.
steps (float)
The number of steps in the scan
step_size (float)
The step size of a regular scan.
at_values (sequence of floats)
Specific values at which a
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.