Package schrodinger :: Package application :: Package mcpro :: Module read_output

Module read_output

Class to read summary/monitor file.

Classes

ImportSumfile
Method to read all data from current summary/monitor file and return the status and properties of interest in a hash.

Variables

[hide private]

__doc__ = ...

equival_props = {'alpha': 'ave_alpha', 'delg_1st_pert': 'ave_d...

__package__ = 'schrodinger.application.mcpro'

Variables Details

[hide private]

doc

Value:

"""
Class to read summary/monitor file.

Copyright Schrodinger, LLC. All rights reserved.

"""

equival_props

Value:

{'alpha': 'ave_alpha',
 'delg_1st_pert': 'ave_delG_1st_solute_pert',
 'delg_2nd_pert': 'ave_delG_2nd_solute_pert',
 'delh_1st_pert': 'ave_delH_1st_solute_pert',
 'delh_2nd_pert': 'ave_delH_2nd_solute_pert',
 'dels_1st_pert': 'ave_delS_1st_solute_pert',
 'dels_2nd_pert': 'ave_delS_2nd_solute_pert',
 'eang_1st_pert': 'ave_ang_energy_1st_solute_pert',
...