26a5ab042e
- use autosummary (with custom module template) - updated module docs for all modules so that they are included with sphinx autodocs
49 lines
1.0 KiB
Python
49 lines
1.0 KiB
Python
"""
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Determinant
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===========
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Provides the :class:`Determinant` class.
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.. TODO::
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It is confusing to have both `determinant.py` and `determinants.py`.
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Should these be merged?
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.. SeeAlso::
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- :mod:`propka.determinants`
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- :mod:`propka.iterative`
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"""
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class Determinant:
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"""Determinant class.
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Appears to be a container for storing information and values about
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groups that interact to influence titration states.
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TODO - figure out what this class does.
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"""
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def __init__(self, group, value):
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"""Initialize the object.
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Args:
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group: group associated with Determinant object
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value: value to assign to group
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"""
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self.group = group
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self.label = group.label
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self.value = value
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def add(self, value):
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"""Increment determinant value.
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Args:
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value: value to add to determinant
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"""
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self.value += value
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def __str__(self):
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return '{0:s}: {1:8.2f}'.format(self.label, self.value)
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