[cig-commits] [commit] inversion, master, validate_MT_params: Calculate Gibbs and Helmholtz in the mineral class, but fail silently if they are not implemented/unable. (0173631)

[cig_noreply at geodynamics.org]

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

On branches: inversion,master,validate_MT_params
Link       : https://github.com/geodynamics/burnman/compare/80c2a295c42dfdb38f83f6c1334bf7d8f97a8463...409647ff05dfad6a686198cac1481bd46b5e2e62

>---------------------------------------------------------------

commit 01736310111bab8fb5e6cefda54e69c135dee394
Author: ian-r-rose <ian.r.rose at gmail.com>
Date:   Thu Aug 28 17:46:42 2014 -0700

    Calculate Gibbs and Helmholtz in the mineral class, but fail silently if they are not implemented/unable.


>---------------------------------------------------------------

01736310111bab8fb5e6cefda54e69c135dee394
 burnman/mineral.py       | 20 ++++++++++++++++++--
 burnman/modified_tait.py |  2 +-
 2 files changed, 19 insertions(+), 3 deletions(-)

diff --git a/burnman/mineral.py b/burnman/mineral.py
index dffdf93..aaa58c4 100644
--- a/burnman/mineral.py
+++ b/burnman/mineral.py
@@ -141,8 +141,18 @@ class Mineral(Material):
         self.C_v = self.method.heat_capacity_v(self.pressure, self.temperature, self.V, self.params)
         self.C_p = self.method.heat_capacity_p(self.pressure, self.temperature, self.V, self.params)
         self.alpha = self.method.thermal_expansivity(self.pressure, self.temperature, self.V, self.params)
-        if (self.params.has_key('H_0') and self.params.has_key('S_0')):
-            self.gibbs = self.method.gibbs_free_energy(self.pressure, self.temperature, self.params)
+
+        # Attempt to calculate the gibbs free energy and helmholtz free energy, but don't complain if the
+        # equation of state does not calculate it, or if the mineral params do not have the requisite entries.
+        try:
+            self.gibbs = self.method.gibbs_free_energy(self.pressure, self.temperature, self.V, self.params)
+        except (KeyError, NotImplementedError):
+            self.gibbs = float('nan')
+        try:
+            self.helmholtz = self.method.helmholtz_free_energy(self.pressure, self.temperature, self.V, self.params)
+        except (KeyError, NotImplementedError):
+            self.helmholtz = float('nan')
+        
 
         if (self.params.has_key('G_0') and self.params.has_key('Gprime_0')):
             self.G = self.method.shear_modulus(self.pressure, self.temperature, self.V, self.params)
@@ -230,3 +240,9 @@ class Mineral(Material):
         Returns Gibbs free energy of the mineral [J]
         """
         return self.gibbs
+
+    def helmholtz_free_energy(self):
+        """
+        Returns Gibbs free energy of the mineral [J]
+        """
+        return self.helmholtz
diff --git a/burnman/modified_tait.py b/burnman/modified_tait.py
index d87ad84..7be5e53 100644
--- a/burnman/modified_tait.py
+++ b/burnman/modified_tait.py
@@ -202,7 +202,7 @@ class MT(eos.EquationOfState):
         K_S = K_T*(1. + gr * alpha * temperature)
         return K_S
 
-    def gibbs_free_energy(self,pressure,temperature,params):
+    def gibbs_free_energy(self,pressure,temperature,volume,params):
         """
         Returns the gibbs free energy [J/mol] as a function of pressure [Pa]
         and temperature [K].