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master,
mode) |
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setup_sphere(self)
Method to setup the solvent sphere to be displayed |
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redraw_sphere(self)
Method to clear and redraw the solvent sphere |
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delete_sphere(self)
Method to delete an existing solvent sphere |
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opengl_draw(self)
Overridden method by mcpro_gui2 |
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opengl_change_tab(self,
panel)
Overridden method by mcpro_gui2 |
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draw_cb(self)
Method to draw sphere representing solvent shell |
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setViewByMode(self)
Method to initially undisplay GUI terms not needed for a given type
of application |
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resetMode(self,
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) |
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solventSelectToggle(self)
Method to toggle solvent selection radio buttons |
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setDefaults(self)
Method to reset panel to defaults |
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reset(self)
Set GUI to it initial state |
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_miniSolvDep(self,
iddd=None,
isolv=None)
Placeholder routine to change settings in minimization panel based on
solvent settings |
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_fepSolvDep(self,
isolv)
Placeholder routine to change settings in fep panel based on solvent
settings |
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_ddgSolvDep(self,
isolv)
Placeholder routine to change settings in ddg panel based on solvent
settings |
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_mcSolvDep(self,
isolv)
Placeholder routine to change settings in mc panel based on solvent
settings |
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initEntry(self,
variable,
init)
Method to initialize entryfields at their default values |
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getNumLigandHeavyAtoms(self)
Placeholder routine to Return number of heavy atoms in ct |
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get_solvent_cap_coords(self)
Placeholder routine to return the xyz coordinates of solvent cap |
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parseSolvent(self)
Parse solvMenu widget strings |
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settings(self)
method to return a dictionary of job settings by name used in
mcpro_driver.py |
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