[cig-commits] [commit] add_thermodynamic_potentials: Basic formula parsing now accepts decimals and fractions (60a43fc)

[cig_noreply at geodynamics.org]

Repository : https://github.com/geodynamics/burnman

On branch  : add_thermodynamic_potentials
Link       : https://github.com/geodynamics/burnman/compare/f9a1e215ff875e89f69b5e717b85d9af5d44e93b...83c31a2149ddfb6f77c6a72fb5cf3eef08996a42

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commit 60a43fc48cf8f9633eec8b65910ef0451c3ea963
Author: Bob Myhill <myhill.bob at gmail.com>
Date:   Tue Nov 11 22:04:45 2014 +0100

    Basic formula parsing now accepts decimals and fractions


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60a43fc48cf8f9633eec8b65910ef0451c3ea963
 burnman/processchemistry.py | 19 +++++++++----------
 1 file changed, 9 insertions(+), 10 deletions(-)

diff --git a/burnman/processchemistry.py b/burnman/processchemistry.py
index eca5eba..11e8b71 100644
--- a/burnman/processchemistry.py
+++ b/burnman/processchemistry.py
@@ -31,17 +31,16 @@ def dictionarize_formula(formula):
     convert it into a dictionary
     """
     f=dict()
-    for element in re.findall('[A-Z][^A-Z]*', formula):
-        list=filter(None, re.split(r'(\d+)', element))
-        # Look up number of atoms of element
-        if len(list) == 1:
-            nel=1.
+    elements=re.findall('[A-Z][^A-Z]*',formula)
+    for element in elements:
+        element_name=re.split('[0-9][^A-Z]*',element)[0]
+        element_atoms=re.findall('[0-9][^A-Z]*',element)
+        if len(element_atoms) == 0:
+            element_atoms=Fraction(1.0)
         else:
-            nel=float(list[1])
-        if list[0] not in f:
-            f[list[0]]=nel
-        else:
-            f[list[0]]=nel+f[list[0]]
+            element_atoms=Fraction(element_atoms[0])
+        f[element_name]=f.get(element_name, 0.0) + element_atoms
+
     return f
 
 def formula_mass(formula, atomic_masses):