Module tools

Useful functions for setting up MacroModel jobs.

Functions

[hide private]

count(mae_file='')
Returns the total number of structures in a Maestro file.

_count(mae_file='')
Deprecated by count.

serial_split(mae_file='')
Returns a list of files generated after executing serial_split.

Variables

[hide private]

_version = '$Revision: 1.8.12.1 $'

__package__ = 'schrodinger.application.macromodel'

Function Details

[hide private]

count(mae_file=`''`)

Returns the total number of structures in a Maestro file.

Uses structure.count_structures when possible.

_count(mae_file=`''`)

Deprecated by count.

Returns the total number of full and partial CTs in the file. This is a simple grep statement that will fail if grep is not in your path, and worse, will miscount if the CTs have wicked values that match the [fp]_m_ct pattern.

Replaced by a more robust structure.count_structures.

serial_split(mae_file=`''`)

Returns a list of files generated after executing serial_split.

The user must have the utility, or this will fail. The useful bit is the returned list of file names.

Module tools

count(mae_file='')

_count(mae_file='')

serial_split(mae_file='')

count(mae_file=`''`)

_count(mae_file=`''`)

serial_split(mae_file=`''`)