Source code for propka.determinant


Provides the :class:`Determinant` class.

.. TODO::

   It is confusing to have both `` and ``.
   Should these be merged?

.. SeeAlso::
   - :mod:`propka.determinants`
   - :mod:`propka.iterative`


[docs]class Determinant: """Determinant class. Appears to be a container for storing information and values about groups that interact to influence titration states. TODO - figure out what this class does. """ def __init__(self, group, value): """Initialize the object. Args: group: group associated with Determinant object value: value to assign to group """ = group self.label = group.label self.value = value
[docs] def add(self, value): """Increment determinant value. Args: value: value to add to determinant """ self.value += value
def __str__(self): return '{0:s}: {1:8.2f}'.format(self.label, self.value)