Added new dir

Cantera/python/examples/surface_chemistry/diamond_cvd/.cvsignore

@@ -0,0 +1,8 @@
+Makefile
+ct2ctml.log
+diamond.csv
+diamond.xml
+diff_csv.txt
+diff_out_0.txt
+output_0.txt
+runtest

Cantera/python/examples/surface_chemistry/diamond_cvd/Makefile.in

@@ -0,0 +1,15 @@
+#!/bin/sh
+
+PYTHON_CMD = @PYTHON_CMD@
+
+run:
+	$(PYTHON_CMD) catcomb.py
+
+test:
+	./runtest
+clean:
+	rm -f *.log *.csv *.xml
+	./cleanup
+
+# end of file
+

Cantera/python/examples/surface_chemistry/diamond_cvd/cleanup

@@ -0,0 +1,5 @@
+#!/bin/sh
+#
+/bin/rm -rf equilibrate_log*.html
+/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \
+            catcomb.csv output_0.txt diff*

Cantera/python/examples/surface_chemistry/diamond_cvd/diamond.py

@@ -0,0 +1,48 @@
+# A CVD example. This example computes the growth rate of a diamond
+# film according to a simplified version of a particular published
+# growth mechanism (see file diamond.cti for details). Only the
+# surface coverage equations are solved here; the gas composition is
+# fixed. (For an example of coupled gas-phase and surface, see
+# catcomb.py.)  Atomic hydrogen plays an important role in diamond
+# CVD, and this example computes the growth rate and surface coverages
+# as a function of [H] at the surface for fixed temperature and [CH3].
+
+from Cantera import *
+import math
+
+print '\n\b******  CVD Diamond Example  ******\n'
+
+# import the models for the gas and bulk diamond
+g, dbulk = importPhases('diamond.cti',['gas','diamond'])
+
+# import the model for the diamond (100) surface
+d = importInterface('diamond.cti','diamond_100',phases = [g, dbulk])
+
+ns = d.nSpecies()
+mw = dbulk.molarMasses()[0]
+
+t = 1200.0
+x = g.moleFractions()
+p = 20.0*OneAtm/760.0  # 20 Torr
+g.set(T = t, P = p, X = x)
+
+ih = g.speciesIndex('H')
+
+xh0 = x[ih]
+f = open('diamond.csv','w')
+writeCSV(f, ['H mole Fraction', 'Growth Rate (microns/hour)']+d.speciesNames())
+for n in range(20):
+    x[ih] /= 1.4
+    g.setState_TPX(t, p, x)
+    d.advanceCoverages(10.0) # iintegrate the coverages to steady state
+    carbon_dot = d.netProductionRates(phase = dbulk)[0]
+    mdot = mw*carbon_dot
+    rate = mdot/dbulk.density()
+    writeCSV(f,[x[ih],rate*1.0e6*3600.0]+list(d.coverages()))
+f.close()
+
+print 'H concentration, growth rate, and surface coverages written to file diamond.csv'
+
+
+
+

Cantera/python/examples/surface_chemistry/diamond_cvd/diamond_blessed_0.csv

@@ -0,0 +1,21 @@
+H mole Fraction, Growth Rate (microns/hour), c6HH, c6H*, c6*H, c6**, c6HM, c6HM*, c6*M, c6B, 
+0.0014113529229119034, 0.57142232831102846, 0.45481733599975122, 0.037451932196810568, 0.47936935093995953, 0.024101716790582935, 0.0017538224095557072, 2.4022947987785868e-05, 0.0024818171647621591, 1.5505898880153226e-09, 
+0.0010081092306513596, 0.46453684455146432, 0.46199649571418777, 0.037058797285699753, 0.4743685431927675, 0.022012129094318003, 0.0017132091636558103, 2.7326979458424738e-05, 0.0028234973093631097, 1.2605495061788686e-09, 
+0.00072007802189382841, 0.37460573418586735, 0.4716427348392136, 0.036512499612373787, 0.46739763281705277, 0.019580146208998356, 0.0016494133018900143, 3.0840357462450641e-05, 0.0031867318464931325, 1.0165158668861052e-09, 
+0.00051434144420987751, 0.29742961642815136, 0.48444529289693739, 0.035759185491177667, 0.45776977847126715, 0.016884702132066876, 0.0015652083080834665, 3.4272951414370457e-05, 0.0035415589419594382, 8.0709369021845163e-10, 
+0.00036738674586419824, 0.23066426212521424, 0.50118700115036441, 0.034735375698214034, 0.44467415872857169, 0.014057497145129607, 0.0014641274448941408, 3.7205157762279606e-05, 0.0038446340491419739, 6.2592176514179452e-10, 
+0.00026241910418871306, 0.17338739083360108, 0.52268071256451798, 0.033373549402321998, 0.42724767309131212, 0.011263262192841586, 0.0013501298992182492, 3.9148801032407897e-05, 0.0040455235782583115, 4.7049742653669001e-10, 
+0.00018744221727765221, 0.12545232461172048, 0.54963967820461213, 0.031613192917103239, 0.40471654750294966, 0.008666268185767512, 0.0012270425124739283, 3.9652734373240664e-05, 0.0040976176022975352, 3.4042265472179526e-10, 
+0.00013388729805546587, 0.086839794798906619, 0.58246948267727716, 0.029417440027807173, 0.37660948362690283, 0.0063962347757475363, 0.0010981493458524425, 3.8425292694071541e-05, 0.0039707840180737254, 2.3564516299268213e-10, 
+9.5633784325332774e-05, 0.05720360904715719, 0.62100800024470459, 0.02679268048177922, 0.3430087772914886, 0.004527089988248854, 0.00096623630952221708, 3.5435046915545676e-05, 0.0036617804821151797, 1.5522553696610924e-10, 
+6.8309845946666273e-05, 0.035693840744155193, 0.66430215056753594, 0.023804586951563626, 0.30475556157242689, 0.0030739617468731458, 0.00083404960814159482, 3.09541618545557e-05, 0.0031987352947468314, 9.6857448125812351e-11, 
+4.8792747104761624e-05, 0.021019924647484853, 0.71055714175629869, 0.020581213544316801, 0.26348951569883411, 0.0020046756428621164, 0.00070477818965130126, 2.5519760347575667e-05, 0.0026371553506507116, 5.7038867734782227e-11, 
+3.4851962217686878e-05, 0.011655560612087543, 0.75736269892639585, 0.01729620896446794, 0.22143397793263142, 0.0012579841044948409, 0.00058212204349405397, 1.9810740783620442e-05, 0.002047197256104253, 3.162808579369232e-11, 
+2.4894258726919201e-05, 0.0060829108866593202, 0.80216798098883246, 0.014134439623554167, 0.18095585152284246, 0.00076168360402431774, 0.00046981059293135601, 1.4474475435365655e-05, 0.0014957591758735242, 1.6506355532922605e-11, 
+1.7781613376370859e-05, 0.0029932764326392435, 0.842821301390695, 0.011253105753676058, 0.1440678035155504, 0.00044653903446940712, 0.0003708404527933976, 9.9715633391965867e-06, 0.0010304382813538598, 8.1224410362184493e-12, 
+1.2701152411693471e-05, 0.0013944216743240353, 0.87794575051152801, 0.0087545229545941353, 0.11207980758608514, 0.00025450011455922718, 0.00028687551785231238, 6.5033399812889824e-06, 0.00067203997161612277, 3.7838495989945972e-12, 
+9.0722517226381939e-06, 0.00061861748349723066, 0.90703027436747208, 0.0066791165436278603, 0.085509460799497228, 0.00014162282525307911, 0.00021808901325870433, 4.0391598799346975e-06, 0.000417397289332564, 1.678656865396729e-12, 
+6.4801798018844245e-06, 0.00026322879062952187, 0.93027764306884664, 0.0050157954905972408, 0.0642148025139999, 7.7278258857588794e-05, 0.00016342490164466045, 2.4061860130806934e-06, 0.00024864957932639381, 7.1428763064098416e-13, 
+4.6286998584888748e-06, 0.00010825455568959096, 0.94834124811995646, 0.0037204525969076691, 0.047631168996840965, 4.1515623896220465e-05, 0.0001210672829963004, 1.3853810958086378e-06, 0.00014316199801280168, 2.9375544333385767e-13, 
+3.3062141846349109e-06, 4.3353465889170528e-05, 0.96207198666333205, 0.0027339950045120868, 0.035002033941095016, 2.2038072334159012e-05, 8.8903353522867527e-05, 7.7673770125311597e-07, 8.0266227384864322e-05, 1.1764231547769505e-13, 
+2.3615815604535078e-06, 1.7025515669170322e-05, 0.9723365680075382, 0.0019954620954364616, 0.02554695392139341, 1.1596389470473949e-05, 6.486223158253653e-05, 4.2704976076465961e-07, 4.4130304771864307e-05, 4.6199791514783933e-14, 

Cantera/python/examples/surface_chemistry/diamond_cvd/output_blessed_0.txt

@@ -0,0 +1,4 @@
+
+******  CVD Diamond Example  ******
+
+H concentration, growth rate, and surface coverages written to file diamond.csv

Cantera/python/examples/surface_chemistry/diamond_cvd/runtest.in

@@ -0,0 +1,64 @@
+#!/bin/sh
+#
+#
+temp_success="1"
+/bin/rm  -f output_0.txt  diamond.csv  diff_csv.txt diff_out_0.txt
+
+##########################################################################
+PYTHON_CMD=@PYTHON_CMD@
+prog=diamond.py
+if test ! -f $prog ; then
+   echo $prog ' does not exist'
+   exit -1
+fi
+#################################################################
+#
+CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA
+CANTERA_BIN=${CANTERA_BIN:=../../../bin}
+
+#################################################################
+
+$PYTHON_CMD $prog  > output_0.txt <<+
+1.0
++
+retnStat=$?
+if [ $retnStat != "0" ]
+then
+  temp_success="0"
+  echo "$prog returned with bad status, $retnStat, check output"
+fi
+
+diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt
+retnStat_0=$?
+
+csvdiff -a 1.0E-50 diamond_blessed_0.csv diamond.csv  > diff_csv.txt
+retnStat_csv_0=$?
+
+retnTotal=1
+if test $retnStat_0 = "0" 
+then
+  retnTotal=0
+fi
+
+retnCSVTotal=1
+if test $retnStat_csv_0 = "1" 
+then
+  retnCSVTotal=0
+fi
+
+if test $retnCSVTotal = "0"
+then
+  echo "Successful test comparison on "`pwd`
+    if test $retnTotal = "1"
+    then
+       echo "  But text files show differences. See diff_out_0.txt"
+    fi
+else
+  echo "Unsuccessful test comparison of csv files on "`pwd` " test"
+  echo "     see diff_csv.txt "
+  if test $retnTotal != "0"
+  then
+     echo "      ASCII files are different too - see diff_test*.txt"
+  fi
+fi
+