schrodinger.application.mopac.mopac_results module

This is for parsing output from different MOPAC versions.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.mopac.mopac_results.MopacResults

Bases: object

This abstract base class (ABC) is designed to guide developers writing code to support future MOPAC releases. It shouldn’t be instantiated.

The intention is that a new release will require a new MopacResults subclass and this ABC documents the required interface to be automatically compliant with the legacy code.

There are currently two subclasses:

1. MopacResults71
2. MopacResults2012

structure

A Schrodinger Structure object which is populated with output data.

method

Type:str name of semi-empirical method (i.e. a MOPAC keyword)

output_file

Type:str name of output file generated by MOPAC.

set_output_file(value)

set_method(value)

statusOk()

get_error_text()

set_final_structure(structure, filename)

Populate a Schrodinger Structure object with output data.

write_vis_files(structure, gridres, gridext)

Generate 3D plotting data and .vis files