Ejemplos de KMC_Model.get_std_header en Python

Ejemplo n.º 1

Archivo: plot_arrhenius_w_file.py Proyecto: jmlorenzi/intro2kmos

Juan M. Lorenzi
TU Munich
June 2016
"""
import math

from kmos.run import KMC_Model
model = KMC_Model(banner = False)

model.parameters.p_COgas = 2.e-1
model.parameters.p_O2gas = 1.e-1

nrel = 1e7; nsample = 1e7          # numerical parameters
Ts = range(450,650,20)             # 20 values between 450 and 650 K
fout = open('arrhenius.dat', 'w')  # open an output file
fout.write(model.get_std_header()) # print the header
# Loop over the temperature
for T in Ts:
    model.parameters.T = T   # Set the desired temperature
    model.do_steps(nrel)     # Relax the system
    # Sample the reactivity and print data to file
    output = model.get_std_sampled_data(1, nsample)
    fout.write(output)
fout.close() # Close output file

# We can read the file with numpy...
import numpy as np
data = np.loadtxt('arrhenius.dat')
iT = 0; iTOF = 3 # columns for each variable
# ... and then plot
import matplotlib.pyplot as plt

Ejemplo n.º 2

Archivo: plot_arrhenius_w_file.py Proyecto: zqhuang2014/intro2kmos

TU Munich
June 2016
"""
import math

from kmos.run import KMC_Model
model = KMC_Model(banner=False)

model.parameters.p_COgas = 2.e-1
model.parameters.p_O2gas = 1.e-1

nrel = 1e7
nsample = 1e7  # numerical parameters
Ts = range(450, 650, 20)  # 20 values between 450 and 650 K
fout = open('arrhenius.dat', 'w')  # open an output file
fout.write(model.get_std_header())  # print the header
# Loop over the temperature
for T in Ts:
    model.parameters.T = T  # Set the desired temperature
    model.do_steps(nrel)  # Relax the system
    # Sample the reactivity and print data to file
    output = model.get_std_sampled_data(1, nsample)
    fout.write(output)
fout.close()  # Close output file

# We can read the file with numpy...
import numpy as np
data = np.loadtxt('arrhenius.dat')
iT = 0
iTOF = 3  # columns for each variable
# ... and then plot