
"""Example of irreversible reaction."""

import os

from chemkinlib.utils import Parser
from chemkinlib.reactions import ReactionSystems
from chemkinlib.config import DATA_DIRECTORY
import numpy

# USER INPUT: reaction (xml) file
xml_filename = os.path.join(DATA_DIRECTORY, "rxnset_long.xml")

parser = Parser.ReactionParser(xml_filename)

# USER INPUTS (concentrations and temperatures)
concentration = ({'H':1, 'H2':1, 'H2O':1, 'H2O2':1, 'HO2':1, 'O':1, "O2":1, "OH":1})
temperature = 1000


# Set up reaction system
rxnsys = ReactionSystems.ReactionSystem(parser.reaction_list,
                        parser.NASA_poly_coefs,
                        temperature,
                        concentration)

for i in range(10):
    dt = 0.001
    rxnsys.step(dt)


# Compute and sort reaction rates
rxnrates_dict = rxnsys.sort_reaction_rates()

# display reaction rates by species
for k, v in rxnrates_dict.items():
    print("d[{0}]/dt : \t {1:e}".format(k, v))


"""Example of irreversible reaction."""

import os

from chemkinlib.utils import Parser
from chemkinlib.reactions import ReactionSystems
from chemkinlib.config import DATA_DIRECTORY
import numpy

# USER INPUT: reaction (xml) file
xml_filename = os.path.join(DATA_DIRECTORY, "rxnset_long.xml")

parser = Parser.ReactionParser(xml_filename)

# USER INPUTS (concentrations and temperatures)
concentration = ({'H':1, 'H2':1, 'H2O':0, 'H2O2':1, 'HO2':1, 'O':1, "O2":1, "OH":1})
temperature = 1000


# Set up reaction system
rxnsys = ReactionSystems.ReactionSystem(parser.reaction_list,
                        parser.NASA_poly_coefs,
                        temperature,
                        concentration)

#compute the concentration change with timestep
for i in range(10):
    dt = 0.001
    print(rxnsys.step(dt))



# Compute and sort reaction rates
rxnrates_dict = rxnsys.sort_reaction_rates()

# display reaction rates by species
for k, v in rxnrates_dict.items():
    print("d[{0}]/dt : \t {1:e}".format(k, v))

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