Changeset 5411

Timestamp:

May 4, 2015, 5:13:22 AM (9 years ago)

Author:

mmh

Message:

update fermi.py example

File:

• branches/uq/examples/app-fermi/python/fermi.py (modified) (2 diffs)

branches/uq/examples/app-fermi/python/fermi.py

@@ -6 +6 @@
 # ======================================================================
 #  AUTHOR:  Michael McLennan, Purdue University
-#  Copyright (c) 2004-2012  HUBzero Foundation, LLC
+#           Martin Hunt, Purdue University
+#  Copyright (c) 2004-2015  HUBzero Foundation, LLC
 #
 #  See the file "license.terms" for information on usage and
@@ -13 +14 @@
 import Rappture
 import sys
-from math import *
+import numpy as np
+
+# Uncomment these lines to redirect
+# python output and errors to files
+# for easier debugging.
+# sys.stderr = open('fermi.err', 'w')
+# sys.stdout = open('fermi.out', 'w')
 
 # open the XML file containing the run parameters
-driver = Rappture.library(sys.argv[1])
+rx = Rappture.PyXml(sys.argv[1])
 
-Tstr = driver.get('input.(temperature).current')
-T = Rappture.Units.convert(Tstr, to="K", units="off")
+temp_str = rx['input.(temperature).current'].value
+temp = Rappture.Units.convert(temp_str, to='K', units='off')
 
-Efstr = driver.get('input.(Ef).current')
-Ef = Rappture.Units.convert(Efstr, to="eV", units="off")
+ef_str = rx['input.(Ef).current'].value
+ef = Rappture.Units.convert(ef_str, to='eV', units='off')
 
-kT = 8.61734e-5 * T
-Emin = Ef - 10*kT
-Emax = Ef + 10*kT
-
-E = Emin
-dE = 0.005*(Emax-Emin)
+kt = 8.61734e-5 * temp
+emin = ef - 10*kt
+emax = ef + 10*kt
 
 # Label the output graph with a title, x-axis label,
 # y-axis label, and y-axis units
-driver.put('output.curve(f12).about.label','Fermi-Dirac Factor',append=0)
-driver.put('output.curve(f12).xaxis.label','Fermi-Dirac Factor',append=0)
-driver.put('output.curve(f12).yaxis.label','Energy',append=0)
-driver.put('output.curve(f12).yaxis.units','eV',append=0)
+f12 = rx['output.curve(f12)']  # a shortcut to save typing
+f12['label'] = 'Fermi-Dirac Factor'
+f12['xaxis.label'] = 'Fermi-Dirac Factor'
+f12['yaxis.label'] = 'Energy'
+f12['yaxis.units'] = 'eV'
 
-while E < Emax:
-    f = 1.0/(1.0 + exp((E - Ef)/kT))
-    line = "%g %g\n" % (f, E)
-    Rappture.Utils.progress(((E-Emin)/(Emax-Emin)*100),"Iterating")
-    driver.put('output.curve(f12).component.xy', line, append=1)
-    E = E + dE
+# How many points to use to define our curve
+numpts = 200
 
-Rappture.result(driver)
-sys.exit()
+# The normal python approach would be to simply do this:
+# energy = np.linspace(emin, emax, numpts)
+# f = 1.0/(1.0 + np.exp((energy - ef)/kt))
+# f12['component.xy'] = np.column_stack((f, energy))
+# rx.close()
+
+# But we want to show how to use the progress bar,
+# so lets do things slowly and iteratively...
+
+import time
+energy = []
+fermi = []
+for i, e in enumerate(np.linspace(emin, emax, numpts)):
+    f = 1.0/(1.0 + np.exp((e - ef)/kt))
+    energy.append(e)
+    fermi.append(f)
+    Rappture.Utils.progress(i*100.0/numpts, "Iterating")
+    time.sleep(0.01)
+f12['component.xy'] = (fermi, energy)
+rx.close()