schrodinger.application.jaguar.scan module¶

Support functions and classes for Jaguar scans.

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

property final¶: final scan value

property initial¶: initial scan value

property steps¶: number of steps in the scan

property step_size¶: step size (None for ‘at values’ scans)

property 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.