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. MopacResultsMain

Note: Given Jimmy Stewart’s current policy of allowing free upgrades from

one MOPAC version to another, there is no need for one subclass per MOPAC version, so we will likely continue to only have two subclasses. However, if he ever does change his policy, we have the framework in place to accomodate that. See discussion in MOPAC-205.

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

__init__

Initialize self. See help(type(self)) for accurate signature.