def extractKinetics(reactionline):
"""
Takes a reaction line from RMG and creates Arrhenius object from
the kinetic data, as well as extracts names of reactants, products and comments.
Units from RMG-Java are in cm3, mol, s.
Reference Temperature T0 = 1 K.
"""
lines = reactionline.split("\t")
reaction_string = lines[0]
reactants, products = reaction_string.split(" --> ")
reactants = reactants.split(" + ")
products = products.split(" + ")
if len(reactants) == 1:
Aunits = "s^-1"
elif len(reactants) == 2:
Aunits = "cm**3/mol/s"
else: # 3 reactants?
Aunits = "cm**6/(mol^2*s)"
kinetics = Arrhenius(
A=(float(lines[1]), Aunits),
n=float(lines[2]),
Ea=(float(lines[3]), "kcal/mol"),
T0=(1, "K"),
)
comments = "\t".join(lines[4:])
kinetics.comment = "Estimated by RMG-Java:\n" + comments
entry = Entry(long_desc=comments)
return reactants, products, kinetics, entry
def extractKinetics(reactionline):
"""
Takes a reaction line from RMG and creates Arrhenius object from
the kinetic data, as well as extracts names of reactants, products and comments.
Units from RMG-Java are in cm3, mol, s.
Reference Temperature T0 = 1 K.
"""
lines = reactionline.split("\t")
reaction_string = lines[0]
reactants, products = reaction_string.split(" --> ")
reactants = reactants.split(" + ")
products = products.split(" + ")
if len(reactants) == 1:
Aunits = "s^-1"
elif len(reactants) == 2:
Aunits = "cm**3/mol/s"
else: # 3 reactants?
Aunits = "cm**6/(mol^2*s)"
kinetics = Arrhenius(
A = (float(lines[1]), Aunits),
n = float(lines[2]),
Ea = (float(lines[3]),"kcal/mol"),
T0 = (1,"K"),
)
comments = "\t".join(lines[4:])
kinetics.comment = "Estimated by RMG-Java:\n"+comments
entry = Entry(longDesc=comments)
return reactants, products, kinetics, entry
