def convertChemkin2Cantera(RMG_results):
"""
Convert the Chemkin file into a Cantera file.
Does its work inside RMG_results/chemkin
"""
from Cantera import ck2cti
starting_dir = os.getcwd()
chemkin_dir = os.path.join(RMG_results,'chemkin')
infile='chem.inp'
print "Converting chemkin file '%s' into cantera file '%s' in folder '%s/'"%(infile,
os.path.splitext('chem.inp')[0]+'.cti', chemkin_dir)
os.chdir(chemkin_dir)
if os.path.exists('ck2cti-validation-failed.log'): os.remove('ck2cti-validation-failed.log')
try:
thermodb=''
trandb=''
nm='chem'
ck2cti.ck2cti(infile = infile, thermodb = thermodb, trandb = trandb, idtag = nm, debug=0, validate=1)
except:
print "Conversion from chemkin to cantera did not validate. Trying again without validation."
os.rename('ck2cti.log', 'ck2cti-validation-failed.log')
print "Check",os.path.join(chemkin_dir,'ck2cti-validation-failed.log')
ck2cti.ck2cti(infile = infile, thermodb = thermodb, trandb = trandb, idtag = nm, debug=0, validate=0)
finally:
os.chdir(starting_dir)
def convertChemkin2Cantera(RMG_results):
"""
Convert the Chemkin file into a Cantera file.
Does its work inside RMG_results/chemkin
"""
from Cantera import ck2cti
starting_dir = os.getcwd()
chemkin_dir = os.path.join(RMG_results, 'chemkin')
infile = 'chem.inp'
print "Converting chemkin file '%s' into cantera file '%s' in folder '%s/'" % (
infile, os.path.splitext('chem.inp')[0] + '.cti', chemkin_dir)
os.chdir(chemkin_dir)
if os.path.exists('ck2cti-validation-failed.log'):
os.remove('ck2cti-validation-failed.log')
try:
thermodb = ''
trandb = ''
nm = 'chem'
ck2cti.ck2cti(infile=infile,
thermodb=thermodb,
trandb=trandb,
idtag=nm,
debug=0,
validate=1)
except:
print "Conversion from chemkin to cantera did not validate. Trying again without validation."
os.rename('ck2cti.log', 'ck2cti-validation-failed.log')
print "Check", os.path.join(chemkin_dir,
'ck2cti-validation-failed.log')
ck2cti.ck2cti(infile=infile,
thermodb=thermodb,
trandb=trandb,
idtag=nm,
debug=0,
validate=0)
finally:
os.chdir(starting_dir)
def loadChemkinFile(filepath='chem.inp', thermodb='',trandb=''):
"""Loads a Chemkin file. (Converts to Cantera first)"""
from Cantera import ck2cti
import shutil
import os
oldpath = os.path.abspath(filepath)
oldwd = os.getcwd()
filename = os.path.basename(filepath)
newpath = os.path.join(oldwd,rmg.constants.scratchDirectory, filename)
if not os.path.exists(newpath) or not os.path.samefile(oldpath,newpath):
logging.debug("Copying %s to %s"%(oldpath,newpath))
shutil.copy2(oldpath, newpath)
ctifile = os.path.splitext(newpath)[0]+'.cti'
if os.path.exists(ctifile):
#move aside old file
os.rename(ctifile,'%s-%d.cti'%(os.path.splitext(ctifile)[0],
os.lstat(ctifile).st_mtime) )
nm='chem'
# convert from chemkin to cti
try:
os.chdir(rmg.constants.scratchDirectory)
ck2cti.ck2cti(infile = newpath, thermodb = thermodb,
trandb = trandb, idtag = nm, debug=0, validate=1)
except:
logging.error("Conversion from Chemkin to Cantera failed:")
for line in open('ck2cti.log'):
logging.error(line.rstrip())
os.chdir(oldwd) # change back to where you were
raise
logging.info('Converting %s from Chemkin to Cantera:'%filepath)
for line in open('ck2cti.log'):
logging.debug(line.rstrip())
os.chdir(oldwd) # change back to where you were
model = loadCanteraFile(ctifile)
return model
#RMGworkingDir="/Users/rwest/XCodeProjects/RMG/WorkingFolders/v3_from_CVS/diesel_surrogate_.5mod"
RMGworkingDir="/Users/rwest/Documents/AcaPostdoc/ENI/from Amrit/diesel surrogate runs/GP tol=0.1 time=4hrs"
# convert the chemkin file from RMG into a cantera file chem.cti
from Cantera import ck2cti
infile='chem.inp'
oldpath=os.path.join(RMGworkingDir,'chemkin',infile)
newpath=os.path.join(os.getcwd(),infile)
print "copying %s to %s"%(oldpath,newpath)
shutil.copy2(oldpath, newpath) # copy it to the current folder
thermodb=''
trandb=''
nm='chem'
ck2cti.ck2cti(infile = infile, thermodb = thermodb, trandb = trandb, idtag = nm, debug=0, validate=1)
# convert the Final_Model.txt into approprita CSV file
print "NB ForMixMaster.csv is wrong. MixMaster wants MASS fractions and we are giving it MOLE fractions"
temperature=273+150
pressure=208*101325
print " using these settings:\n Temperature: %f K \t Pressure: %f Pa\n"%(temperature,pressure)
# load file
resultFile=file(os.path.join(RMGworkingDir,'Final_Model.txt'))
# search for "Mole Fraction Profile Output"
line=resultFile.next()
while (line.find('Mole Fraction Profile Output')<0):
