Package schrodinger :: Package application :: Package desmond :: Module fep_gui

Module fep_gui

A FEP setup panel that supports both the Desmond and the MCPRO+ simulation engines. It should not be run directly, but is instead used by the specific Desmond scripts.

Classes

[hide private]

HorizontalBar

AdvLabel
A mutli-line label with small, bold text.

PickAtomToggle
Pick atom widget with a precommand feature.

PickBondToggle
Pick bond widget with a precommand feature.

HelpLabel
A special composite widget which contains 2 help labels.

PathModel
Class for storing table information.

ResiduesModel
Class for storing the residues table information.

StrucListModel
Class for storing table information.

MutClass
Class for storing the data for each mutation row.

FragClass
Class for storing the data for each fragment row.

_ProtItem
Frame for each checkable group of the second tab of the panel (Plan Calculation).

_DesmondProt
Frame for the second tab ("Plan Calculation") of the Desmond GUIs.

_McproProt
Frame for the second tab ("Plan Calculation") of the Mcpro GUIs.

_Pert
Frame for the bottom part of the "Plan Calculation" tab of Mcpro GUIs.

FEPConfigDialog

RESTFEPConfigDialog

_App
Class shared by Desmond and Mcpro applications

DesmondApp
Class shared by all Desmond panels.

McproApp
Class shared by all Mcpro panels

Functions

[hide private]

bool

scisol_enabled()
Returns: Whether to show Solutions-dependent features

debug(*args)
Print the given arguments, if in debug mode.

Variables

[hide private]

maestro = None
hash(x)

DEBUG = False
hash(x)

DEFAULT_L_COLOR = 'scheme.Element (Green Carbons)'

DEFAULT_C_COLOR = 'light blue'

LIG_ATOM_MARKER = 'i_fep_subst_lig'

I_C_ATTACH = 98

I_S_ATTACH = 99

I_S_ATOM_MUTATE = 97

I_LIGAND = 1

I_SUBST = 2

ENTRY_PREFIX = '_fep_scratch_donotchange'

MMSHARE_DIR = '/nfs/builds/objects/NB/2016-1/Linux-x86_64/buil...

LIGAND_MUTATION = 'Ligand mutation'

ANNIHILATION = 'Annihilation'

PROTEIN_MUTATION = 'Protein side chain mutation'

RING_MUTATION = 'Single ring atom mutation'

IN_COMPLEX = 'In complex'

IN_PURE_SOLVENT = 'In pure solvent'

IN_VACUUM = 'In vacuum'

mae_suffix_by_calc = {'In complex': '_cmp.mae', 'In pure solve...

mae_suffix_by_calc_for_protein_mutation_gui = {'In complex': '...

cmj_suffix_by_calc = {'In complex': '_complex.msj', 'In pure s...

jobname_suffix_by_calc = {'In complex': '_complex', 'In pure s...

DESMOND_DATA_DIR = '/nfs/builds/objects/NB/2016-1/Linux-x86_64...

MCPRO_DATA_DIR = '/nfs/builds/objects/NB/2016-1/Linux-x86_64/b...

REST_DEFAULT_NUM_CPUS = 12

REST_DEFAULT_NUM_GPUS = 4

__package__ = 'schrodinger.application.desmond'

Function Details

[hide private]

scisol_enabled()

Returns: bool: Whether to show Solutions-dependent features

Variables Details

[hide private]

MMSHARE_DIR

Value:

'/nfs/builds/objects/NB/2016-1/Linux-x86_64/build-144/mmshare-v3.3'

mae_suffix_by_calc

Value:

{'In complex': '_cmp.mae',
 'In pure solvent': '_lig.mae',
 'In vacuum': '_lig.mae'}

mae_suffix_by_calc_for_protein_mutation_gui

Value:

{'In complex': '_cmp.mae',
 'In pure solvent': '_rcp.mae',
 'In vacuum': '_lig.mae'}

cmj_suffix_by_calc

Value:

{'In complex': '_complex.msj',
 'In pure solvent': '_solvent.msj',
 'In vacuum': '_vacuum.msj'}

jobname_suffix_by_calc

Value:

{'In complex': '_complex',
 'In pure solvent': '_solvent',
 'In vacuum': '_vacuum'}

DESMOND_DATA_DIR

Value:

'/nfs/builds/objects/NB/2016-1/Linux-x86_64/build-144/mmshare-v3.3/dat
a/desmond'

MCPRO_DATA_DIR

Value:

'/nfs/builds/objects/NB/2016-1/Linux-x86_64/build-144/mmshare-v3.3/dat
a/mcpro'