Class ProjEntryPka

                 object --+    
                          |    
input_tab_widgets.ProjEntry --+
                              |
                             ProjEntryPka

A class for accessing data about a project table row and the associated structure

Instance Methods

[hide private]

__init__(self, row=None)
Instantiate a new object

update(self, row)
Update this entry with information from the provided row

schrodinger.structure.Structure

getStructureWithJagNames(self)
Return the entry structure with jaguar atom naming applied

reset(self)
Reset any user-specified settings

int

checkPkaAtom(self)
Make sure that a valid pKa atom(s) is specified

list or NoneType

getPkaAtom(self)
Get the currently selected pKa atom(s)

Inherited from input_tab_widgets.ProjEntry: getCharge, getDefaultSpinMult, getIgnoredSpinMult, getSpinMult, getStrucChargeAndSpinMult, getStructure, row_charge, setBasisFromText, setIncluded, setSpinMult

Inherited from input_tab_widgets.ProjEntry (private): _calcCharge, _calcNumProtons, _delayedChargeCalc, _getSpinMult, _updateRowCharge

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

[hide private]

PKA_ATOM_PROP = "s_m_pKa_atom"

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, row=None)
(Constructor)

Instantiate a new object

Parameters:

row - The project row. If not provided, no data will be loaded.

Overrides: object.__init__

(inherited documentation)

update(self, row)

Update this entry with information from the provided row

Parameters:

row - The project row

Overrides: input_tab_widgets.ProjEntry.update

(inherited documentation)

getStructureWithJagNames(self)

Return the entry structure with jaguar atom naming applied

Returns: schrodinger.structure.Structure: The structure with jaguar atom naming applied

reset(self)

Reset any user-specified settings

Overrides: input_tab_widgets.ProjEntry.reset: (inherited documentation)

checkPkaAtom(self)

Make sure that a valid pKa atom(s) is specified

Returns: int: PKA_VALID if all valid pKa atoms are specified, PKA_INVALID if any invalid pKa atom is specified, and PKA_MISSING is no pKa atom is specified.

getPkaAtom(self)

Get the currently selected pKa atom(s)

Returns: list or NoneType: If the currently selected pKa atom(s) is valid, returns the list of atoms itself. Otherwise, returns None.

Class ProjEntryPka

__init__(self, row=None) (Constructor)

update(self, row)

getStructureWithJagNames(self)

reset(self)

checkPkaAtom(self)

getPkaAtom(self)

init(self, row=None)
(Constructor)