Module utils

Utilities for writing MacroModel com, sbc, and hst (native input) files.

Classes

[hide private]

ComUtil
A class for writing MacroModel com files.

ComUtilAppSci
Subclass of ComUtil with defaults that are closer to the current Maestro version.

ComUtil_2010
This class will be deprecated in the next release.

SbcUtil
A class for writing substructure/constraint files to accompany jobname.com.

CluUtil
A class for writing and running Cluster clu files.

Functions

[hide private]

write_hst_file(com_file, host_list)
Returns the name of the jobname.hst file written specifically for the passed com file.

Variables

[hide private]

_version = '$Revision: 1.32.2.1 $'

__package__ = 'schrodinger.application.macromodel'

Function Details

[hide private]

write_hst_file(com_file, host_list)

Returns the name of the jobname.hst file written specifically for the passed com file. jobname.com -> jobname.hst. host_list is a list of hostentry name strings, the attributes are looked up by jobcontrol.get_host(). If schrodinger.job.jobcontrol can't be imported it returns an empty string. These file are typically only used for NPRC distributed bmin jobs.