From 7501532a1daa09ed35ca0614d84d446b7aa0540b Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@alumni.cam.ac.uk>
Date: Fri, 27 Mar 2020 16:52:59 +0000
Subject: [PATCH] update to add check to make sure phases have fully assigned
molefractions during initialisation.
---
phasecalculator/classes/phase.py | 16 ++++++++++++++++
1 file changed, 16 insertions(+)
diff --git a/phasecalculator/classes/phase.py b/phasecalculator/classes/phase.py
index 4c6afc5..741b753 100755
--- a/phasecalculator/classes/phase.py
+++ b/phasecalculator/classes/phase.py
@@ -55,6 +55,8 @@ class Phase(object):
"""
self.molecule_list = molecule_list
self.temperature = temperature
+ if not self.total_molefraction_is_one():
+ raise ValueError("Total molefractions of phase not equal to one")
def __eq__(self, other):
"""Overload equality comparison operator.
@@ -146,6 +148,20 @@ class Phase(object):
"""
return Temperature.parse_xml(temperature_xml)
+ def total_molefraction_is_one(self):
+ """Calculate total molefraction of the molecule and check this is 1.0.
+
+ Returns
+ -------
+ bool
+ True if total molefraction of components is one.
+
+ """
+ molefraction_total = 0.0
+ for mole_frac in self.get_molefractions_by_molecule().values():
+ molefraction_total += mole_frac
+ return (abs(1.0-molefraction_total) < 1e-5)
+
def write_to_xml(self):
"""Write information to Etree representation of XML.
--
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