[cig-commits] [commit] add_thermodynamic_potentials: Bug fixes (178268b)
cig_noreply at geodynamics.org
cig_noreply at geodynamics.org
Tue Dec 9 09:55:07 PST 2014
Repository : https://github.com/geodynamics/burnman
On branch : add_thermodynamic_potentials
Link : https://github.com/geodynamics/burnman/compare/2e5646d93cedbbf8eae54cc37cffc14e0aa85180...d5ddad03ff9f30f5a4efaddb4e3ec585ea1a7c51
>---------------------------------------------------------------
commit 178268b526415353395106d1d74e443e75f064a8
Author: Bob Myhill <myhill.bob at gmail.com>
Date: Tue Sep 2 03:14:24 2014 +0200
Bug fixes
>---------------------------------------------------------------
178268b526415353395106d1d74e443e75f064a8
burnman/minerals/HP_2011.py | 2 +
burnman/minerals/HP_2011_ds62.py | 4 +-
burnman/minerals/SLB_2011_w_solid_solutions.py | 285 +++++++++++++------------
3 files changed, 147 insertions(+), 144 deletions(-)
diff --git a/burnman/minerals/HP_2011.py b/burnman/minerals/HP_2011.py
index 9c79c25..3c61e5f 100644
--- a/burnman/minerals/HP_2011.py
+++ b/burnman/minerals/HP_2011.py
@@ -30,6 +30,8 @@ There are also parameters which deal with internal order-disorder and Landau tra
from burnman.mineral import Mineral
from burnman.processchemistry import read_masses, dictionarize_formula, formula_mass
+atomic_masses=read_masses('data/input_masses/atomic_masses.dat')
+
class stishovite (Mineral):
def __init__(self):
formula='SiO2'
diff --git a/burnman/minerals/HP_2011_ds62.py b/burnman/minerals/HP_2011_ds62.py
index 14bc3a3..436768d 100644
--- a/burnman/minerals/HP_2011_ds62.py
+++ b/burnman/minerals/HP_2011_ds62.py
@@ -19,6 +19,8 @@ from burnman.mineral import Mineral
from burnman.solidsolution import SolidSolution
from burnman.processchemistry import read_masses, dictionarize_formula, formula_mass
+atomic_masses=read_masses('data/input_masses/atomic_masses.dat')
+
# Mixed Holland and Powell sources (test only)
class garnet(SolidSolution):
def __init__(self):
@@ -37,8 +39,6 @@ class garnet(SolidSolution):
SolidSolution.__init__(self, base_material, interaction_parameter)
-atomic_masses=read_masses('data/input_masses/atomic_masses.dat')
-
class fo (Mineral):
def __init__(self):
formula='Mg2.0Si1.0O4.0'
diff --git a/burnman/minerals/SLB_2011_w_solid_solutions.py b/burnman/minerals/SLB_2011_w_solid_solutions.py
index 5baa8e1..9e68e73 100644
--- a/burnman/minerals/SLB_2011_w_solid_solutions.py
+++ b/burnman/minerals/SLB_2011_w_solid_solutions.py
@@ -12,10 +12,11 @@ Solid solutions from inv251010 of HeFESTo
"""
-from burnman.processchemistry import ProcessChemistry
from burnman.mineral import Mineral
from burnman.solidsolution import SolidSolution
+from burnman.processchemistry import read_masses, dictionarize_formula, formula_mass
+atomic_masses=read_masses('data/input_masses/atomic_masses.dat')
'''
SOLID SOLUTIONS
@@ -221,13 +222,13 @@ ENDMEMBERS
class anorthite (Mineral):
def __init__(self):
formula='CaAl2Si2O8'
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': 'anorthite',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': -4015.e3,
'V_0': 100.61e-6,
'K_0': 84.e9,
@@ -255,13 +256,13 @@ class anorthite (Mineral):
class albite (Mineral):
def __init__(self):
formula='NaAlSi3O8'
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': 'albite',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': -3719.e3,
'V_0': 100.45e-6,
'K_0': 60.e9,
@@ -289,13 +290,13 @@ class albite (Mineral):
class spinel (Mineral):
def __init__(self):
formula='Mg4Al8O16'
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': 'spinel',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': -8668.0e3,
'V_0': 159.05e-6,
'K_0': 197.e9,
@@ -323,13 +324,13 @@ class spinel (Mineral):
class hercynite (Mineral):
def __init__(self):
formula='Fe4Al8O16'
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': 'hercynite',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': -7324.e3,
'V_0': 163.37e-6,
'K_0': 209.e9,
@@ -357,13 +358,13 @@ class hercynite (Mineral):
class forsterite (Mineral):
def __init__(self):
formula='Mg2SiO4'
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': 'forsterite',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': -2055.e3,
'V_0': 43.60e-6,
'K_0': 128.e9,
@@ -391,13 +392,13 @@ class forsterite (Mineral):
class fayalite (Mineral):
def __init__(self):
formula='Fe2SiO4'
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': 'fayalite',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': -1371.e3,
'V_0': 46.29e-6,
'K_0': 135.e9,
@@ -426,13 +427,13 @@ class fayalite (Mineral):
class mg_wadsleyite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -460,13 +461,13 @@ class mg_wadsleyite (Mineral):
class fe_wadsleyite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -494,13 +495,13 @@ class fe_wadsleyite (Mineral):
class mg_ringwoodite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -528,13 +529,13 @@ class mg_ringwoodite (Mineral):
class fe_ringwoodite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -562,13 +563,13 @@ class fe_ringwoodite (Mineral):
class enstatite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -596,13 +597,13 @@ class enstatite (Mineral):
class ferrosilite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -630,13 +631,13 @@ class ferrosilite (Mineral):
class mg_tschermaks_molecule (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -664,13 +665,13 @@ class mg_tschermaks_molecule (Mineral):
class orthodiopside (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -698,13 +699,13 @@ class orthodiopside (Mineral):
class diopside (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -732,13 +733,13 @@ class diopside (Mineral):
class hedenbergite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -766,13 +767,13 @@ class hedenbergite (Mineral):
class clinoenstatite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -800,13 +801,13 @@ class clinoenstatite (Mineral):
class ca_tschermaks_molecule (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -834,13 +835,13 @@ class ca_tschermaks_molecule (Mineral):
class jadeite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -868,13 +869,13 @@ class jadeite (Mineral):
class hp_clinoenstatite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -902,13 +903,13 @@ class hp_clinoenstatite (Mineral):
class hp_clinoferrosilite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -936,13 +937,13 @@ class hp_clinoferrosilite (Mineral):
class ca_perovskite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -970,13 +971,13 @@ class ca_perovskite (Mineral):
class mg_akimotoite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1004,13 +1005,13 @@ class mg_akimotoite (Mineral):
class fe_akimotoite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1038,13 +1039,13 @@ class fe_akimotoite (Mineral):
class corundum (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1072,13 +1073,13 @@ class corundum (Mineral):
class pyrope (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1106,13 +1107,13 @@ class pyrope (Mineral):
class almandine (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1140,13 +1141,13 @@ class almandine (Mineral):
class grossular (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1174,13 +1175,13 @@ class grossular (Mineral):
class mg_majorite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1208,13 +1209,13 @@ class mg_majorite (Mineral):
class jd_majorite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1242,13 +1243,13 @@ class jd_majorite (Mineral):
class quartz (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1276,13 +1277,13 @@ class quartz (Mineral):
class coesite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1310,13 +1311,13 @@ class coesite (Mineral):
class stishovite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1344,13 +1345,13 @@ class stishovite (Mineral):
class seifertite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1378,13 +1379,13 @@ class seifertite (Mineral):
class mg_perovskite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1412,13 +1413,13 @@ class mg_perovskite (Mineral):
class fe_perovskite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1446,13 +1447,13 @@ class fe_perovskite (Mineral):
class al_perovskite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1480,13 +1481,13 @@ class al_perovskite (Mineral):
class mg_post_perovskite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1514,13 +1515,13 @@ class mg_post_perovskite (Mineral):
class fe_post_perovskite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1548,13 +1549,13 @@ class fe_post_perovskite (Mineral):
class al_post_perovskite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1582,13 +1583,13 @@ class al_post_perovskite (Mineral):
class periclase (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1616,13 +1617,13 @@ class periclase (Mineral):
class wuestite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1650,13 +1651,13 @@ class wuestite (Mineral):
class mg_calcium_ferrite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1684,13 +1685,13 @@ class mg_calcium_ferrite (Mineral):
class fe_calcium_ferrite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1718,13 +1719,13 @@ class fe_calcium_ferrite (Mineral):
class na_calcium_ferrite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1752,13 +1753,13 @@ class na_calcium_ferrite (Mineral):
class kyanite (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
@@ -1786,13 +1787,13 @@ class kyanite (Mineral):
class nepheline (Mineral):
def __init__(self):
formula=''
- formula=formula_to_dictionary(formula)
+ formula=dictionarize_formula(formula)
self.params = {
'name': '',
'formula': formula,
'equation_of_state': 'slb3',
- 'n': sum(formula)[0],
- 'molar_mass': molar_mass(formula, elemental_masses),
+ 'n': sum(formula.values()),
+ 'molar_mass': formula_mass(formula, atomic_masses),
'F_0': ,
'V_0': ,
'K_0': ,
More information about the CIG-COMMITS
mailing list