pyunitwizard package#

Subpackages#

Submodules#

pyunitwizard.kernel module#

pyunitwizard.kernel.initialize()[source]#
Return type:

None

pyunitwizard.main module#

pyunitwizard.main.are_close(quantity_1, quantity_2, rtol=1e-05, atol=1e-08)[source]#

Compares whether two quantities are similiar within a specified tolerance.

Parameters:

  • quantity_or_unit_1 (QuantityOrUnit) – A quantity or a unit

  • quantity_or_unit_2 (QuantityOrUnit) – A quantity or a unit

  • relative_tolerance (float) – The relative tolerance to compare the quantities.

  • quantity_1 (QuantityLike)

  • quantity_2 (QuantityLike)

  • rtol (float)

  • atol (float)

Returns:

Whether the quantities or units are similar.

Return type:

bool

pyunitwizard.main.are_compatible(quantity_or_unit_1, quantity_or_unit_2)[source]#

Check whether two quantities or units are compatible. This means that they have the same dimensionalities.

Parameters:

  • quantity_or_unit_1 (QuantityOrUnit) – A quantity or a unit

  • quantity_or_unit_2 (QuantityOrUnit) – A quantity or a unit

Returns:

Whether the quantities or units are compatible.

Return type:

bool

pyunitwizard.main.are_equal(quantity_or_unit_1, quantity_or_unit_2, same_form=False)[source]#

Compares whether two quantities are similiar within a specified tolerance.

Parameters:

  • quantity_or_unit_1 (QuantityOrUnit) – A quantity or a unit

  • quantity_or_unit_2 (QuantityOrUnit) – A quantity or a unit

  • relative_tolerance (float) – The relative tolerance to compare the quantities.

Returns:

Whether the quantities or units are similar.

Return type:

bool

pyunitwizard.main.change_value(quantity, value)[source]#
Parameters:

  • quantity (QuantityLike)

  • value (ndarray | float | int)

Return type:

QuantityLike

pyunitwizard.main.check(quantity_or_unit, dimensionality=None, value_type=None, shape=None, unit=None, dtype_name=None)[source]#

Check if a quantity or unit has the specified dimensionality, value_type, shape, unit or data type.

Parameters:

  • quantity_or_unit (Any) – A quantity or unit object. If any other object is passed False will be returned.

  • dimensionality (dict) – A dictionary specifying the dimensionality of the quantity or unit.

  • value_type (Any) – The type of the quantity. Can be int, float, np.ndarray.

  • shape (tuple of int) – For non scalar quantities. A tuple with the shape of the array.

  • unit (str) – Name of the unit.

  • dtype_name (str) – For non scalar quantities. The dtype of the array (i.e float64).

Returns:

True if the quantity or unit has the specified parameters.

Return type:

bool

pyunitwizard.main.compatibility(quantity_or_unit_1, quantity_or_unit_2)[source]#
Parameters:

  • quantity_or_unit_1 (QuantityOrUnit)

  • quantity_or_unit_2 (QuantityOrUnit)

Return type:

bool

pyunitwizard.main.convert(quantity_or_unit, to_unit=None, to_form=None, parser=None, to_type='quantity')[source]#

Converts a quantity or unit to a different unit and/or to a different form and/or type.

Parameters:

  • to_unit (str, optional) – The unit to convert to.

  • to_form ({"unyt", "pint", "openmm.unit", "string"}, optional) – The form to convert to.

  • parser ({"pint", "openmm.unit"}, optional) – The parser to use if a string is passed.

  • to_type ({"quantity", "unit", "value"}, optional) – The type to convert to.

  • quantity_or_unit (Any)

Returns:

The converted quantity or unit. If to_type is passed the return value can be a float or a numpy array.

Return type:

QuantityOrUnit or ArrayLike or float

pyunitwizard.main.get_dimensionality(quantity_or_unit)[source]#

Returns the dimensionality of the quantity or unit.

Parmeters#

quantity_or_unitQuantityOrUnit

A quantity or a unit

returns:

A dictionary with the dimensionality of the unit.

rtype:

dict

Parameters:

quantity_or_unit (QuantityOrUnit)

Return type:

Dict[str, int]

pyunitwizard.main.get_form(quantity_or_unit)[source]#

Returns the form of a quantity as a string.

Parameters:

quantity_or_unit (QuantityOrUnit) – A quanitity or a unit

Returns:

The form of the quantity

Return type:

{“string”, “pint”, “openmm.unit”, “unyt”}

pyunitwizard.main.get_standard_units(quantity_or_unit=None, dimensionality=None, form=None, parser=None)[source]#

Returns standard unit of the quantity or unit passed.

Parameters:

  • quantity_or_unit (Any) – A quantity or unit

  • dimensionality (dict | None)

  • form (str | None)

  • parser (str | None)

Returns:

The standard unit.

Return type:

str

Raises:

NoStandardsError – If no standard units were defined.

pyunitwizard.main.get_unit(quantity, to_form=None, parser=None, standardized=False)[source]#

Returns the unit of a quantity.

Parameters:

  • to_unit (str, optional) –

    Name of the unit to which the quantity will be converted (i.e kcal/mol).

    form{“unyt”, “pint”, “openmm.unit”, “string”}, optional

    If passed the unit will be converted to that form. This is the type that will be returned

  • parser ({"unyt", "pint", "openmm.unit"}, optional) – The parser to use.

  • quantity (QuantityLike)

  • to_form (str | None)

  • standardized (bool | None)

Returns:

The unit.

Return type:

UnitLike

pyunitwizard.main.get_value(quantity, to_unit=None, parser=None, standardized=False)[source]#

Returns the value of a quantity.

Parameters:

  • to_unit (str, optional) – Name of the unit to which the quantity will be converted (i.e kcal/mol).

  • parser ({"unyt", "pint", "openmm.unit"}, optional) – The parser to use.

  • quantity (QuantityLike)

  • standardized (bool | None)

Returns:

An array with the quantity value or a a float or an int if it’s a scalar.

Return type:

np.ndarray or float or int

pyunitwizard.main.get_value_and_unit(quantity, to_unit=None, to_form=None, parser=None, standardized=False)[source]#

Returns the value and unit of a quantity.

Parameters:

  • to_unit (str, optional) – Name of the unit to which the quantity will be converted (i.e kcal/mol).

  • parser ({"unyt", "pint", "openmm.unit"}, optional) – The parser to use.

  • quantity (QuantityLike)

  • to_form (str | None)

  • standardized (str | None)

Returns:

  • np.ndarray or float or int

  • UnitLike – The value and unit of the input quantity.

Return type:

Tuple[ndarray | float | int, UnitLike]

pyunitwizard.main.is_dimensionless(quantity_or_unit)[source]#

Check wheter a quantity or unit is dimensionless.

Parameters:

quantity_or_unit (QuantityOrUnit) – A quantity or a unit

Returns:

Whether the quantity or unit is dimensionless.

Return type:

bool

pyunitwizard.main.is_quantity(quantity_or_unit, parser=None)[source]#

Check whether an object is a quantity

Parameters:

  • quantity_or_unit (QuantityOrUnit) – A quanitity or a unit

  • parser ({"unyt", "pint", "openmm.unit"}, optional) – The parser for string quantities

Returns:

False if it’s not a quantity

Return type:

bool

pyunitwizard.main.is_unit(quantity_or_unit, parser=None)[source]#

Check whether an object is a unit

Parameters:

  • quantity_or_unit (QuantityOrUnit) – A quantity or a unit

  • parser ({"unyt", "pint", "openmm.unit"}, optional) – The parser for string quantities

Returns:

False if it’s not a unit

Return type:

bool

pyunitwizard.main.quantity(value, unit=None, form=None, parser=None, standardized=False)[source]#

Returns a quantity.

Parameters:

  • value (int, float or arraylike) – The value of the quantity. Can be a scalar or an array like type.

  • unit (UnitLike) – Unit in of the quantity in any of the accepted form.

  • form ({"unyt", "pint", "openmm.unit", "string"}, optional) – Output form of the quantity.

  • parser ({"unyt", "pint", "openmm.unit"}, optional) – The parser to use.

  • standardized (bool, optional) – Return a standardized quantity, default=False.

Returns:

The quantity.

Return type:

QuantityLike

pyunitwizard.main.similarity(quantity_or_unit_1, quantity_or_unit_2, relative_tolerance=1e-08)[source]#
Parameters:

  • quantity_or_unit_1 (QuantityOrUnit)

  • quantity_or_unit_2 (QuantityOrUnit)

  • relative_tolerance (float)

Return type:

bool

pyunitwizard.main.standardize(quantity_or_unit, to_form=None)[source]#

Concert a quantity or unit to standard units.

Parameters:

  • quantity_or_unit (QuantityOrUnit) – The quantity or a unit that will be converted.

  • to_form (str, optional.) – The form to transform to

Returns:

The quantity ot unit converted to standard units.

Return type:

QuantityOrUnit

Raises:

NoStandardsError – If no standard units were defined.

pyunitwizard.main.to_string(quantity_or_unit, to_unit=None, parser=None)[source]#
Parameters:

  • quantity_or_unit (Any)

  • to_unit (str | None)

  • parser (str | None)

Return type:

str

pyunitwizard.main.unit(unit, form=None, parser=None)[source]#

Returns a unit.

Parameters:

  • unit (str) – Name of the unit (i.e kcal/mol).

  • form ({"unyt", "pint", "openmm.unit", "string"}, optional) – The form of the unit. This is the type that will be returned

  • parser ({"unyt", "pint", "openmm.unit"}, optional) – The parser to use.

Returns:

The unit.

Return type:

Unitlike

pyunitwizard.parse module#

pyunitwizard.parse.parse(string, parser=None, to_form=None)[source]#

Parses a string and returns a quantity.

Parameters:

  • string (str) – A string quantity.

  • parser (str) – The parser that will be used.

  • str (to_form;) – The form of the quantity. Can be pint, openmm.unit or string.

  • optional – The form of the quantity. Can be pint, openmm.unit or string.

  • to_form (str | None)

Returns:

A quantity.

Return type:

QuantityLike

Module contents#

PyUnitWizard Quantities and units assistant