[cig-commits] [commit] add_gibbs_energy: fix constants (aa99411)
cig_noreply at geodynamics.org
cig_noreply at geodynamics.org
Thu Dec 11 17:13:10 PST 2014
Repository : https://github.com/geodynamics/burnman
On branch : add_gibbs_energy
Link : https://github.com/geodynamics/burnman/compare/0000000000000000000000000000000000000000...2148b324d3e8aa7b527f831eb397590942563008
>---------------------------------------------------------------
commit aa9941125e6e5310436ab90c3f3e95bcf593c870
Author: Timo Heister <timo.heister at gmail.com>
Date: Thu Dec 11 16:19:59 2014 -0800
fix constants
>---------------------------------------------------------------
aa9941125e6e5310436ab90c3f3e95bcf593c870
burnman/cork.py | 2 +-
burnman/debye.py | 2 +-
burnman/einstein.py | 8 ++++----
burnman/endmemberdisorder.py | 6 +++---
burnman/modified_tait.py | 2 +-
burnman/solidsolution.py | 2 +-
burnman/solutionmodel.py | 2 +-
7 files changed, 12 insertions(+), 12 deletions(-)
diff --git a/burnman/cork.py b/burnman/cork.py
index 8d29a13..f98e2ba 100644
--- a/burnman/cork.py
+++ b/burnman/cork.py
@@ -9,7 +9,7 @@ import numpy as np
import scipy.optimize as opt
import burnman.equation_of_state as eos
-from burnman.constants import R
+import constants
T_0=298.15 # Standard temperature = 25 C
P_0=1.e5 # Standard pressure = 1.e5 Pa
diff --git a/burnman/debye.py b/burnman/debye.py
index 2eb8b6c..a513254 100644
--- a/burnman/debye.py
+++ b/burnman/debye.py
@@ -140,7 +140,7 @@ def helmholtz_free_energy(T, debye_T, n):
if T ==0:
return 0
x = debye_T/T
- F = n * R * T * ( 3.0 * np.log( 1.0 - np.exp(-x)) - debye_fn_cheb(x) )
+ F = n * constants.gas_constant * T * ( 3.0 * np.log( 1.0 - np.exp(-x)) - debye_fn_cheb(x) )
return F
diff --git a/burnman/einstein.py b/burnman/einstein.py
index edc8dc1..b4053f8 100644
--- a/burnman/einstein.py
+++ b/burnman/einstein.py
@@ -3,7 +3,7 @@
# Released under GPL v2 or later.
import numpy as np
-from burnman.constants import R
+import constants
"""
Functions for the Einstein model of a solid.
@@ -17,9 +17,9 @@ def thermal_energy(T, einstein_T, n):
Returns thermal energy in J/mol
"""
if T == 0:
- return 3.*n*R*einstein_T*0.5 # zero point energy
+ return 3.*n*constants.gas_constant*einstein_T*0.5 # zero point energy
x = einstein_T/T
- E_th = 3.*n*R*einstein_T*( 0.5 + 1. / (np.exp( x ) - 1.0) ) # include the zero point energy
+ E_th = 3.*n*constants.gas_constant*einstein_T*( 0.5 + 1. / (np.exp( x ) - 1.0) ) # include the zero point energy
return E_th
def heat_capacity_v(T,einstein_T,n):
@@ -29,7 +29,7 @@ def heat_capacity_v(T,einstein_T,n):
if T ==0:
return 0
x = einstein_T/T
- C_v = 3.0*n*R* ( x * x * np.exp( x ) / np.power( np.exp( x ) - 1.0, 2.0 ) )
+ C_v = 3.0*n*constants.gas_constant* ( x * x * np.exp( x ) / np.power( np.exp( x ) - 1.0, 2.0 ) )
return C_v
diff --git a/burnman/endmemberdisorder.py b/burnman/endmemberdisorder.py
index 25639d1..d7a6018 100644
--- a/burnman/endmemberdisorder.py
+++ b/burnman/endmemberdisorder.py
@@ -3,7 +3,7 @@
# Released under GPL v2 or later.
import numpy as np
-from burnman.constants import R
+import constants
T_0=298.15 # Standard temperature = 25 C
P_0=1.e5 # Standard pressure = 1.e5 Pa
@@ -119,7 +119,7 @@ def equilibrium_Q(Q, deltaS, P, T, params):
W=params['BW_W'] + P*params['BW_Wv']
if Q>1.0:
Q=0.9 # A simple catch to make sure the optimisation doesn't fail
- return params['BW_deltaH'] - params['BW_factor']*T*deltaS + P*params['BW_deltaV'] + params['BW_factor']*R*T*(lnxdisord(n,Q) - lnxord(n,Q)) + (2.*Q - 1.)*W
+ return params['BW_deltaH'] - params['BW_factor']*T*deltaS + P*params['BW_deltaV'] + params['BW_factor']*constants.gas_constant*T*(lnxdisord(n,Q) - lnxord(n,Q)) + (2.*Q - 1.)*W
# Energy of disordering from Bragg-Williams symmetric model; see Holland and Powell, 1996
def gibbs_disorder_BW(P, T, params):
@@ -127,7 +127,7 @@ def gibbs_disorder_BW(P, T, params):
deltaS=entropydisorder(n)
Q=opt.fsolve(equilibrium_Q, 0.999995, args=(deltaS, P, T, params))[0]
W=params['BW_W'] + P*params['BW_Wv']
- ideal=(1.-Q)*(params['BW_deltaH'] - params['BW_factor']*T*entropydisorder(n) + P*params['BW_deltaV'] + params['BW_factor']*R*T*lnxdisord(n,Q)) + params['BW_factor']*Q*(R*T*lnxord(n,Q))
+ ideal=(1.-Q)*(params['BW_deltaH'] - params['BW_factor']*T*entropydisorder(n) + P*params['BW_deltaV'] + params['BW_factor']*constants.gas_constant*T*lnxdisord(n,Q)) + params['BW_factor']*Q*(R*T*lnxord(n,Q))
nonideal=(1.-Q)*Q*W
Edisord=ideal+nonideal
return Edisord
diff --git a/burnman/modified_tait.py b/burnman/modified_tait.py
index 36271cb..9426709 100644
--- a/burnman/modified_tait.py
+++ b/burnman/modified_tait.py
@@ -8,7 +8,7 @@ import scipy.optimize as opt
import burnman.equation_of_state as eos
import burnman.einstein as einstein
from burnman.endmemberdisorder import *
-from burnman.constants import R
+import constants
T_0=298.15 # Standard temperature = 25 C
P_0=1.e5 # Standard pressure = 1.e5 Pa
diff --git a/burnman/solidsolution.py b/burnman/solidsolution.py
index b7778b9..cfd46e4 100644
--- a/burnman/solidsolution.py
+++ b/burnman/solidsolution.py
@@ -6,7 +6,7 @@ import numpy as np
from burnman.mineral import Mineral
from burnman.processchemistry import ProcessSolidSolutionChemistry
from burnman.solutionmodel import SolutionModel
-from burnman.constants import R
+import constants
import warnings
kd = lambda x,y : 1 if x==y else 0
diff --git a/burnman/solutionmodel.py b/burnman/solutionmodel.py
index dde527c..f4992e8 100644
--- a/burnman/solutionmodel.py
+++ b/burnman/solutionmodel.py
@@ -6,7 +6,7 @@ import numpy as np
import warnings
import burnman
from burnman.processchemistry import *
-from burnman.constants import R
+import constants
kd = lambda x,y : 1 if x==y else 0
class SolutionModel:
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