Package schrodinger :: Package application :: Package jaguar :: Package gui :: Module input_tab_widgets :: Class ProjEntry

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Class ProjEntry

object --+
         |
        ProjEntry

Known Subclasses:

input_tab_widgets_pka.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

_delayedChargeCalc(self)
Calculate the row charge and the number of protons if the values are out of date.

_updateRowCharge(self)
Update the molecular charge from the project table row.

reset(self)
Reset any user-specified settings

setIncluded(self, value)
Include or remove this entry from the workspace.

_calcNumProtons(self)
Calculate the number of protons in the current structure.

int

_calcCharge(self)
Calculate the formal charge on the molecule by summing the charge on each atom

tuple

getCharge(self)
Get the user-specified charge on the structure.

tuple

_getSpinMult(self, force_default)
Get the user-specified spin multiplicity on the structure.

tuple

getSpinMult(self)
Get the user-specified spin multiplicity on the structure.

int

getDefaultSpinMult(self)
Get the default spin multiplicity on the structure for the current charge

schrodinger.structure.Structure

getStructure(self)
Get the entry structure

setBasisFromText(self, basis)
Set the basis

int or NoneType

getIgnoredSpinMult(self)
If the user has set an invalid spin multiplicity, return it

bool

setSpinMult(self, spin_mult)
Set the spin multiplicity

tuple

getStrucChargeAndSpinMult(self)
Get the structure, charge, and spin multiplicity settings.

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

Properties

[hide private]

row_charge
Make sure we provide an up to date row charge value

Inherited from object: __class__

Method Details

[hide private]

init(self, row=None)
(Constructor)

Instantiate a new object

Parameters:

row (schrodinger.project.ProjectRow or NoneType) - The project row. If not provided, no data will be loaded.

Overrides: object.__init__

update(self, row)

Update this entry with information from the provided row

Parameters:

row (schrodinger.project.ProjectRow) - The project row

_delayedChargeCalc(self)

Calculate the row charge and the number of protons if the values are out of date. These calculations are delayed until necessary to avoid slowing down project table updates.

_updateRowCharge(self)

Update the molecular charge from the project table row. This value will be used if there is no user-specified charge in the table.

setIncluded(self, value)

Include or remove this entry from the workspace.

Parameters:

value (int) - A flag indicated whether the entry should be removed from the workspace (WS_REMOVE), included in the workspace(WS_INCLUDED), or set as the only entry in the workspace (WS_INCLUDE_ONLY)

_calcNumProtons(self)

Calculate the number of protons in the current structure. The result will be stored in self._num_protons.

_calcCharge(self)

Calculate the formal charge on the molecule by summing the charge on each atom

Returns: int: The formal charge of the molecule

getCharge(self)

Get the user-specified charge on the structure. If no charge has been set, the default charge will be returned.

Returns: tuple

A tuple of:

The charge (int)
Is this a user-specified charge (True) or the default charge (False)

_getSpinMult(self, force_default)

Get the user-specified spin multiplicity on the structure. If no spin multiplicity has been set or if the user-specified multiplicity is incompatible with the current charge, then the default spin multiplicity will be returned.

Parameters:

force_default (bool) - If True, the default spin multiplicity will always be returned even if there is a user-specified spin multiplicity

Returns: tuple

A tuple of:

The spin multiplicity (int)
Is this a user-specified spin multiplicity (True) or the default spin multiplicity (False)

getSpinMult(self)

Returns: tuple

A tuple of:

The spin multiplicity (int)
Is this a user-specified spin multiplicity (True) or the default spin multiplicity (False)

getDefaultSpinMult(self)

Get the default spin multiplicity on the structure for the current charge

Returns: int: The default spin multiplicity

getStructure(self)

Get the entry structure

Returns: schrodinger.structure.Structure: The structure object

setBasisFromText(self, basis)

Set the basis

Parameters:

basis (str) - The full basis set name including *'s and +'s

getIgnoredSpinMult(self)

If the user has set an invalid spin multiplicity, return it

Returns: int or NoneType: If the user has set a spin multiplicity but it's being ignored, return the user-specified spin multiplicity. Otherwise, return None.

setSpinMult(self, spin_mult)

Set the spin multiplicity

Parameters:

spin_mult (int) - The spin multiplicity to set

Returns: bool

True if this is a valid spin multiplicity for the current charge. False otherwise.

getStrucChargeAndSpinMult(self)

Get the structure, charge, and spin multiplicity settings. (This is intended for use in loading data into a ProjEntryTuple object.)

Returns: tuple: A tuple of (entry_id, structure, charge, spin multiplicity)

Property Details

[hide private]

row_charge

Make sure we provide an up to date row charge value

Get Method:: unreachable.row_charge(self) - Make sure we provide an up to date row charge value

Class ProjEntry

__init__(self, row=None) (Constructor)

update(self, row)

_delayedChargeCalc(self)

_updateRowCharge(self)

setIncluded(self, value)

_calcNumProtons(self)

_calcCharge(self)

getCharge(self)

_getSpinMult(self, force_default)

getSpinMult(self)

getDefaultSpinMult(self)

getStructure(self)

setBasisFromText(self, basis)

getIgnoredSpinMult(self)

setSpinMult(self, spin_mult)

getStrucChargeAndSpinMult(self)

row_charge

init(self, row=None)
(Constructor)