/
endmember_benchmarks.py
132 lines (102 loc) · 4.23 KB
/
endmember_benchmarks.py
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from __future__ import absolute_import
from __future__ import print_function
# Benchmarks for the solid solution class
import os.path
import sys
sys.path.insert(1, os.path.abspath('../..'))
import burnman
from burnman.minerals import SLB_2011
from burnman.minerals import HP_2011_ds62
from burnman import constants
import numpy as np
def p(v1, v2):
return (v2 - v1) / v1
#
filemin = [['SLB2011', '../../burnman/data/input_perplex/fo_SLB2011_params.dat', SLB_2011.fo()], [
'HP2011', '../../burnman/data/input_perplex/fo_HP2011_params.dat', HP_2011_ds62.fo()]]
for database, f, mineral in filemin:
f = open(f, 'r')
datalines = [line.strip()
for idx, line in enumerate(f.read().split('\n')) if line.strip() and idx > 0]
data = [list(map(float, "%".join(line.split("%")[:1]).split()))
for line in datalines]
P, T, H, S, V, C_p, alpha, beta, rho = list(zip(*data))
variables = ['H', 'S', 'V', 'C_p', 'alpha', 'beta', 'rho']
fo = mineral
percentage_diff = []
PT = []
print('Benchmarks for', database,
'database with method', fo.params['equation_of_state'])
print(variables)
for line in data:
P, T, H, S, V, C_p, alpha, beta, rho = line
fo.set_state(P * 1.e5, T)
gibbs = H - T * S
PT.append([P / 1.e4, T])
diff = [p(fo.gibbs, gibbs), p(fo.H, H), p(fo.S, S), p(fo.V, V / 1.e5), p(
fo.C_p, C_p), p(fo.alpha, alpha), p(fo.K_T, 1.e5 / beta), p(fo.density, rho)]
print(fo.gibbs, fo.H, fo.S, fo.V, fo.C_p, fo.alpha, fo.K_T, fo.density)
percentage_diff.append(100. * np.abs(diff))
percentage_diff = np.array(percentage_diff)
i, j = np.unravel_index(percentage_diff.argmax(), percentage_diff.shape)
print('Maximum percentage error in', database, 'database:')
print(variables[j], ':', percentage_diff[i, j],
'% at', PT[i][0], 'GPa and', PT[i][1], 'K')
print('')
variables = ['V', 'beta', 'rho']
fo = HP_2011_ds62.fo()
fo.set_method('mt')
percentage_diff = []
PT = []
print('Benchmarks for', database,
'database with method', fo.params['equation_of_state'])
print(variables)
perplex_output = [[1., 4.3660, 0.77818E-06, 3222.4],
[50000., 4.2104, 0.67868E-06, 3341.5], [100000., 4.0778, 0.60406E-06, 3450.2]]
T = 298.15
for P, V, beta, rho in perplex_output:
fo.set_state(P * 1.e5, T)
PT.append([P / 1.e4, T])
diff = [p(fo.V, V / 1.e5), p(fo.K_T, 1.e5 / beta), p(fo.density, rho)]
print(fo.V, fo.K_T, fo.density)
percentage_diff.append(100. * np.abs(diff))
percentage_diff = np.array(percentage_diff)
i, j = np.unravel_index(percentage_diff.argmax(), percentage_diff.shape)
print('Maximum percentage error in', database, 'database:')
print(variables[j], ':', percentage_diff[i, j],
'% at', PT[i][0], 'GPa and', PT[i][1], 'K')
print('')
print('Check excess entropy and landau in SLB2011')
file = '../../burnman/data/input_perplex/test_SLB_entropy_and_landau.dat'
f = open(file, 'r')
mins = {}
mins['Wus'] = SLB_2011.wuestite()
mins['Per'] = SLB_2011.periclase()
mins['Wad'] = SLB_2011.mg_wadsleyite()
mins['Ring'] = SLB_2011.mg_ringwoodite()
mins['Stv'] = SLB_2011.stishovite()
variables = ['H', 'S', 'V', 'C_p', 'alpha', 'beta', 'rho']
percentage_diff = []
mineral_names = []
print(variables)
datalines = [line.strip().split()
for idx, line in enumerate(f.read().split('\n')) if line.strip() and idx > 0]
for line in datalines:
m = mins[line[0]]
mineral_names.append(m.name)
data = map(float, line[1:])
P, T, M, H, S, V, C_p, alpha, beta, C_p_over_C_v, rho = data
PT.append([P, T])
P = P * 1.e9
m.set_state(P, T)
diff = [p(m.H, H), p(m.S, S), p(m.V, V / 1.e5), p(m.C_p, C_p),
p(m.alpha, alpha), p(1.e5 / m.K_T, beta), p(m.density, rho)]
print(m.name, ':', m.H, m.S, m.V, m.C_p, m.alpha, m.K_T, m.density)
percentage_diff.append(100. * np.abs(diff))
percentage_diff = np.array(percentage_diff)
i, j = np.unravel_index(percentage_diff.argmax(), percentage_diff.shape)
print(
'Maximum percentage error in SLB database with configurational entropy and landau transition:')
print(variables[j], ':', percentage_diff[i, j], '% at',
PT[i][0], 'GPa and', PT[i][1], 'K for', mineral_names[i])
print('')