schrodinger.application.mcpro.solvent module

Solvent panel.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.mcpro.solvent.DrawSolventPanel(master, mode)

dddToggle()

delete_sphere()

Method to delete an existing solvent sphere

draw_cb()

Method to draw sphere representing solvent shell

getNumLigandHeavyAtoms()

Placeholder routine to Return number of heavy atoms in ct

get_solvent_cap_coords()

Placeholder routine to return the xyz coordinates of solvent cap

initEntry(variable, init)

Method to initialize entryfields at their default values

opengl_change_tab(panel)

Overridden method by mcpro_gui2

opengl_draw()

Overridden method by mcpro_gui2

parseSolvent()

Parse solvMenu widget strings

redraw_sphere()

Method to clear and redraw the solvent sphere

reset()

Set GUI to it initial state

resetMode(mode)

Method to choose another mode to undisplay GUI terms not needed 0 = no periodic or solvent cluster (minimization) 1 = no periodic or gbsa (fep of prot/complex) 2 = no periodic ( mc of prot/complex) 3 = no gbsa (fep of lig) 4 = no periodic, gbsa, gas, or cdiel (ddg, lrm) 5 = keep all 6 = no periodic, solvent cluster, or gbsa (minimization)

setDefaults()

Method to reset panel to defaults

setViewByMode()

Method to initially undisplay GUI terms not needed for a given type of application

settings()

method to return a dictionary of job settings by name used in mcpro_driver.py

setup_sphere()

Method to setup the solvent sphere to be displayed

solventSelectToggle()

Method to toggle solvent selection radio buttons

schrodinger.application.mcpro.solvent.stringsValidate(text)

General purpose string checker to eliminate forbidden characters in entry fields