BioSimSpace.Gateway.Energy¶

class BioSimSpace.Gateway.Energy(help=None, default=None, unit=None, minimum=None, maximum=None, allowed=None)[source]¶

An energy requirement.

Examples

Create an energy requirement with a default of 3 kcal per mol.

>>> import BioSimSpace as BSS
>>> my_energy = BSS.Gateway.Energy(help="An energy requirement", default=3, unit="kcal per mol")

The same, but explicitly passing a Energy for the default.

>>> import BioSimSpace as BSS
>>> my_energy = BSS.Gateway.Energy(help="An energy requirement", default=3*BSS.Units.Energy.kcal_per_mol)

Create an energy requirement with a default of 3 kcal per mol and a maximum of 50 kJ per mol. Note that the unit is taken from the default value.

>>> import BioSimSpace as BSS
>>> my_energy = BSS.Gateway.Energy(
...     help="An energy requirement",
...     default=3*BSS.Units.Energy.kcal_per_mol,
...     maximum=50*BSS.Units.Energy.kj_per_mol
... )

__init__(help=None, default=None, unit=None, minimum=None, maximum=None, allowed=None)[source]¶

Constructor.

Parameters:

help (str) – The help string.
default (Energy) – The default value.
unit (str) – The unit.
minimum (Energy) – The minimum allowed value.
maximum (Energy) – The maximum allowed value.
allowed ([Energy]) – A list of allowed values.

Methods

`__init__`([help, default, unit, minimum, ...])	Constructor.
`getAllowedValues`()	Return the allowed values.
`getArgType`()	The command-line argument type.
`getDefault`()	Return the default value.
`getHelp`()	Return the documentation string.
`getMax`()	Return the maximum allowed value.
`getMin`()	Return the minimum allowed value.
`getUnit`()	Return the unit.
`getValue`()	Return the value.
`isMulti`()	Whether the requirement has multiple values.
`isOptional`()	Whether the requirement is optional.
`setValue`(value[, name])	Validate and set the value.

getAllowedValues()¶

Return the allowed values.

Returns:: allowed – The list of allowed values that the requirement can take.
Return type:: list

getArgType()¶

The command-line argument type.

Returns:: arg_type – The command-line argument type.
Return type:: bool, int, float, str

getDefault()¶: Return the default value.

getHelp()¶

Return the documentation string.

Returns:: help – The help string.
Return type:: str

getMax()¶: Return the maximum allowed value.

getMin()¶: Return the minimum allowed value.

getUnit()¶

Return the unit.

Returns:: unit – The unit associated with the requirement.
Return type:: str

getValue()[source]¶

Return the value.

Returns:: value
Return type:: Energy

isMulti()¶

Whether the requirement has multiple values.

Returns:: is_multi – Whether the requirement has multiple values.
Return type:: bool

isOptional()¶

Whether the requirement is optional.

Returns:: is_optional – Whether the requirement is optional.
Return type:: bool

setValue(value, name=None)¶

Validate and set the value.

Parameters:

value – The value of the input requirement.
name (str) – The name of the requirement.