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.
Copyright Schrodinger, LLC. All rights reserved.
|
|
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.
|
|
|
CDSuper
MultiGPGPU dialog with Desmond-specific customization - automatic GPU
selection
|
|
|
FEPConfigDialog
|
|
|
RESTFEPConfigDialog
|
|
|
_App
Class shared by Desmond and Mcpro applications
|
|
|
DesmondApp
Class shared by all Desmond panels.
|
|
|
McproApp
Class shared by all Mcpro panels
|
|
|
maestro = None
hash(x)
|
|
|
DEBUG = log.get_environ_log_level() <= log.DEBUG
|
|
|
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 = os.path.dirname(os.path.dirname(os.environ ["MMS...
|
|
|
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_SOLVENT:...
|
|
|
mae_suffix_by_calc_for_protein_mutation_gui = {IN_COMPLEX: "_c...
|
|
|
cmj_suffix_by_calc = {IN_COMPLEX: "_complex.msj", IN_PURE_SOLV...
|
|
|
jobname_suffix_by_calc = {IN_COMPLEX: "_complex", IN_PURE_SOLV...
|
|
|
DESMOND_DATA_DIR = os.path.join(MMSHARE_DIR, "data", "desmond")
|
|
|
MCPRO_DATA_DIR = os.path.join(MMSHARE_DIR, "data", "mcpro")
|
|
|
REST_DEFAULT_NUM_CPUS = 12
|
|
|
REST_DEFAULT_NUM_GPUS = 4
|
