[cig-commits] [commit] master: Add parameter validation to equations of state (1a2a382)
cig_noreply at geodynamics.org
cig_noreply at geodynamics.org
Fri Dec 12 16:37:33 PST 2014
Repository : https://github.com/geodynamics/burnman
On branch : master
Link : https://github.com/geodynamics/burnman/compare/916ee6acd98bd253c534a4b858b8d86ec62c3fd5...5e9eb1c42d6dd00a30a59872a2b31d1c0f8bd09c
>---------------------------------------------------------------
commit 1a2a38250cd39a038e5764066108d9e457a187b4
Author: ian-r-rose <ian.r.rose at gmail.com>
Date: Mon Oct 13 19:24:27 2014 -0700
Add parameter validation to equations of state
Conflicts:
burnman/equation_of_state.py
>---------------------------------------------------------------
1a2a38250cd39a038e5764066108d9e457a187b4
burnman/eos/birch_murnaghan.py | 36 +++++++++++++++++++++++++++-
burnman/eos/equation_of_state.py | 20 +++++++++++++++-
burnman/eos/mie_grueneisen_debye.py | 45 ++++++++++++++++++++++++++++++++++
burnman/eos/slb.py | 48 +++++++++++++++++++++++++++++++++++++
burnman/mineral.py | 6 +++++
burnman/mineral_helpers.py | 5 ++++
misc/benchmarks/benchmark.py | 5 ++++
7 files changed, 163 insertions(+), 2 deletions(-)
diff --git a/burnman/eos/birch_murnaghan.py b/burnman/eos/birch_murnaghan.py
index 4983939..5e208a1 100644
--- a/burnman/eos/birch_murnaghan.py
+++ b/burnman/eos/birch_murnaghan.py
@@ -4,7 +4,7 @@
import scipy.optimize as opt
import equation_of_state as eos
-
+import warnings
def bulk_modulus(volume, params):
"""
@@ -134,6 +134,40 @@ class BirchMurnaghanBase(eos.EquationOfState):
"""
return 0.
+ def validate_parameters(self, params):
+ """
+ Check for existence and validity of the parameters
+ """
+
+ #if G and Gprime are not included this is presumably deliberate,
+ #as we can model density and bulk modulus just fine without them,
+ #so just add them to the dictionary as zeros
+ if 'G_0' not in params:
+ params['G_0'] = 0.
+ if 'Gprime_0' not in params:
+ params['Gprime_0'] = 0.
+
+ #check that all the required keys are in the dictionary
+ expected_keys = ['V_0', 'K_0', 'Kprime_0', 'G_0', 'Gprime_0']
+ for k in expected_keys:
+ if k not in params:
+ raise KeyError('params object missing parameter : ' + k)
+
+ #now check that the values are reasonable. I mostly just
+ #made up these values from experience, and we are only
+ #raising a warning. Better way to do this? [IR]
+ if params['V_0'] < 1.e-7 or params['V_0'] > 1.e-3:
+ warnings.warn( 'Unusual value for V_0' )
+ if params['K_0'] < 1.e9 or params['K_0'] > 1.e13:
+ warnings.warn( 'Unusual value for K_0' )
+ if params['Kprime_0'] < -5. or params['Kprime_0'] > 10.:
+ warnings.warn( 'Unusual value for Kprime_0' )
+ if params['G_0'] < 0.0 or params['G_0'] > 1.e13:
+ warnings.warn( 'Unusual value for G_0' )
+ if params['Gprime_0'] < -5. or params['Gprime_0'] > 10.:
+ warnings.warn( 'Unusual value for Gprime_0' )
+
+
class BM3(BirchMurnaghanBase):
"""
diff --git a/burnman/eos/equation_of_state.py b/burnman/eos/equation_of_state.py
index dade9f4..1f36133 100644
--- a/burnman/eos/equation_of_state.py
+++ b/burnman/eos/equation_of_state.py
@@ -245,7 +245,6 @@ class EquationOfState(object):
else:
return 300.0
-
def gibbs_free_energy( self, pressure, temperature, volume, params ):
"""
Parameters
@@ -331,3 +330,22 @@ class EquationOfState(object):
Internal energy of the mineral
"""
raise NotImplementedError("")
+
+ def validate_parameters(self, params):
+ """
+ The params object is just a dictionary associating mineral physics parameters
+ for the equation of state. Different equation of states can have different parameters,
+ and the parameters may have ranges of validity. The intent of this function is
+ twofold. First, it can check for the existence of the parameters that the
+ equation of state needs, and second, it can check whether the parameters have reasonable
+ values. Unreasonable values will frequently be due to unit issues (e.g., supplying
+ bulk moduli in GPa instead of Pa). In the base class this function does nothing,
+ and an equation of state is not required to implement it. This function will
+ not return anything, though it may raise warnings or errors.
+
+ Params
+ ------
+ params : dictionary
+ Dictionary containing material parameters required by the equation of state.
+ """
+ pass
diff --git a/burnman/eos/mie_grueneisen_debye.py b/burnman/eos/mie_grueneisen_debye.py
index d339049..66b5f9c 100644
--- a/burnman/eos/mie_grueneisen_debye.py
+++ b/burnman/eos/mie_grueneisen_debye.py
@@ -4,6 +4,7 @@
import numpy as np
import scipy.optimize as opt
+import warnings
import equation_of_state as eos
import birch_murnaghan as bm
@@ -167,6 +168,50 @@ class MGDBase(eos.EquationOfState):
return K_th
+ def validate_parameters(self, params):
+ """
+ Check for existence and validity of the parameters
+ """
+
+ #if G and Gprime are not included this is presumably deliberate,
+ #as we can model density and bulk modulus just fine without them,
+ #so just add them to the dictionary as zeros
+ if 'G_0' not in params:
+ params['G_0'] = 0.
+ if 'Gprime_0' not in params:
+ params['Gprime_0'] = 0.
+
+ #check that all the required keys are in the dictionary
+ expected_keys = ['V_0', 'K_0', 'Kprime_0', 'G_0', 'Gprime_0', 'molar_mass', 'n', 'Debye_0', 'grueneisen_0', 'q_0']
+ for k in expected_keys:
+ if k not in params:
+ raise KeyError('params object missing parameter : ' + k)
+
+ #now check that the values are reasonable. I mostly just
+ #made up these values from experience, and we are only
+ #raising a warning. Better way to do this? [IR]
+ if params['V_0'] < 1.e-7 or params['V_0'] > 1.e-3:
+ warnings.warn( 'Unusual value for V_0' )
+ if params['K_0'] < 1.e9 or params['K_0'] > 1.e13:
+ warnings.warn( 'Unusual value for K_0' )
+ if params['Kprime_0'] < -5. or params['Kprime_0'] > 10.:
+ warnings.warn( 'Unusual value for Kprime_0' )
+ if params['G_0'] < 0. or params['G_0'] > 1.e13:
+ warnings.warn( 'Unusual value for G_0' )
+ if params['Gprime_0'] < -5. or params['Gprime_0'] > 10.:
+ warnings.warn( 'Unusual value for Gprime_0' )
+ if params['molar_mass'] < 0.001 or params['molar_mass'] > 1.:
+ warnings.warn( 'Unusual value for molar_mass' )
+ if params['n'] < 1. or params['n'] > 100. or not float(params['n']).is_integer():
+ warnings.warn( 'Unusual value for n' )
+ if params['Debye_0'] < 1. or params['Debye_0'] > 10000.:
+ warnings.warn( 'Unusual value for Debye_0' )
+ if params['grueneisen_0'] < 0. or params['grueneisen_0'] > 10.:
+ warnings.warn( 'Unusual value for grueneisen_0' )
+ if params['q_0'] < -10. or params['q_0'] > 10.:
+ warnings.warn( 'Unusual value for q_0' )
+
+
class MGD3(MGDBase):
"""
MGD equation of state with third order finite strain expansion for the
diff --git a/burnman/eos/slb.py b/burnman/eos/slb.py
index 46efbc8..b650477 100644
--- a/burnman/eos/slb.py
+++ b/burnman/eos/slb.py
@@ -253,6 +253,54 @@ class SLBBase(eos.EquationOfState):
return F
+ def validate_parameters(self, params):
+ """
+ Check for existence and validity of the parameters
+ """
+
+ #if G and Gprime are not included this is presumably deliberate,
+ #as we can model density and bulk modulus just fine without them,
+ #so just add them to the dictionary as zeros
+ if 'G_0' not in params:
+ params['G_0'] = 0.
+ if 'Gprime_0' not in params:
+ params['Gprime_0'] = 0.
+ if 'eta_s_0' not in params:
+ params['eta_s_0'] = 0.
+
+ #check that all the required keys are in the dictionary
+ expected_keys = ['V_0', 'K_0', 'Kprime_0', 'G_0', 'Gprime_0', 'molar_mass', 'n', 'Debye_0', 'grueneisen_0', 'q_0', 'eta_s_0']
+ for k in expected_keys:
+ if k not in params:
+ raise KeyError('params object missing parameter : ' + k)
+
+ #now check that the values are reasonable. I mostly just
+ #made up these values from experience, and we are only
+ #raising a warning. Better way to do this? [IR]
+ if params['V_0'] < 1.e-7 or params['V_0'] > 1.e-3:
+ warnings.warn( 'Unusual value for V_0' )
+ if params['K_0'] < 1.e9 or params['K_0'] > 1.e13:
+ warnings.warn( 'Unusual value for K_0' )
+ if params['Kprime_0'] < -5. or params['Kprime_0'] > 10.:
+ warnings.warn( 'Unusual value for Kprime_0' )
+ if params['G_0'] < 0. or params['G_0'] > 1.e13:
+ warnings.warn( 'Unusual value for G_0' )
+ if params['Gprime_0'] < -5. or params['Gprime_0'] > 10.:
+ warnings.warn( 'Unusual value for Gprime_0' )
+ if params['molar_mass'] < 0.001 or params['molar_mass'] > 1.:
+ warnings.warn( 'Unusual value for molar_mass' )
+ if params['n'] < 1. or params['n'] > 100. or not float(params['n']).is_integer():
+ warnings.warn( 'Unusual value for n' )
+ if params['Debye_0'] < 1. or params['Debye_0'] > 10000.:
+ warnings.warn( 'Unusual value for Debye_0' )
+ if params['grueneisen_0'] < 0. or params['grueneisen_0'] > 10.:
+ warnings.warn( 'Unusual value for grueneisen_0' )
+ if params['q_0'] < -10. or params['q_0'] > 10.:
+ warnings.warn( 'Unusual value for q_0' )
+ if params['eta_s_0'] < -10. or params['eta_s_0'] > 10.:
+ warnings.warn( 'Unusual value for eta_s_0' )
+
+
class SLB3(SLBBase):
"""
diff --git a/burnman/mineral.py b/burnman/mineral.py
index 8c915bb..7a0d574 100644
--- a/burnman/mineral.py
+++ b/burnman/mineral.py
@@ -68,6 +68,12 @@ class Mineral(Material):
self.method = new_method
+ #Validate the params object on the requested EOS.
+ try:
+ self.method.validate_parameters(self.params)
+ except Exception as e:
+ raise Exception('Mineral ' + self.to_string() + 'failed to validate parameters with message : \" ' + e.message + '\"' )
+
def to_string(self):
"""
Returns the name of the mineral class
diff --git a/burnman/mineral_helpers.py b/burnman/mineral_helpers.py
index cd605d7..9a41bc7 100644
--- a/burnman/mineral_helpers.py
+++ b/burnman/mineral_helpers.py
@@ -62,6 +62,11 @@ class HelperSolidSolution(Mineral):
print "%s%g of" % (indent, fraction)
mat.debug_print(indent + " ")
+ def set_method(self, method):
+ for mat in self.base_materials:
+ mat.set_method(method)
+ self.method = self.base_materials[0].method
+
def set_state(self, pressure, temperature):
for mat in self.base_materials:
mat.set_state(pressure, temperature)
diff --git a/misc/benchmarks/benchmark.py b/misc/benchmarks/benchmark.py
index 967c0ce..e39ce27 100644
--- a/misc/benchmarks/benchmark.py
+++ b/misc/benchmarks/benchmark.py
@@ -71,6 +71,8 @@ def check_mgd_shim_duffy_kenichi():
'V_0': 10.22e-6,
'K_0': 167.0e9,
'Kprime_0': 5.0,
+ 'G_0': 0.0e9,
+ 'Gprime_0': 0.0,
'molar_mass': .196966,
'n': 1.0,
'Debye_0': 170.,
@@ -110,6 +112,8 @@ def check_mgd_fei_mao_shu_hu():
'V_0': 11.657e-6,
'K_0': 157.0e9,
'Kprime_0': 4.0,
+ 'G_0': 0.0e9,
+ 'Gprime_0': 0.0,
'molar_mass': .196966,
'n': 2.0,
'Debye_0': 500.,
@@ -295,6 +299,7 @@ def check_slb_fig7():
'G_0' : 82.0e9,
'Gprime_0' : 1.4,
'n': 7.0,
+ 'molar_mass': .140695,
'Debye_0': 809.,
'grueneisen_0': .99,
'q_0': 2.1,
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