self.A = A
self.n = n
self.Ea_old = Ea_old
self.Ea_new = Ea_new
def setParam(self, A, n, Ea):
self.A = A
self.n = n
self.Ea_old = Ea
def setModEa(self, Ea):
self.Ea_new = Ea
database = Database()
species_dict = database.getSpecies(
'/home/slakman.b/Code/mech_C8_EF_paper/V3/RMG_Dictionary.txt')
reaction_list = []
family_list = ['H_Abstraction', 'intra_H_migration']
with open('/home/slakman.b/Code/mech_C8_EF_paper/V3/chem.inp',
'r') as mech_file:
for line in mech_file:
if line.strip().startswith('REACTIONS'): break
for line in mech_file:
if line.strip().startswith('!'): break
if 'H_Abstraction' in line or 'intra_H_migration' in line:
reaction_list.append(line.strip())
rmg_database = RMGDatabase()
rmg_database.load(settings['database.directory'],
"""
Given two chemkin files and species dictionaries, will replace rates in the second
mechanism with the rate in the first.
"""
import sys
import os
from rmgpy import settings
from rmgpy.molecule import Molecule
from rmgpy.species import Species
from rmgpy.reaction import Reaction
from rmgpy.data.rmg import RMGDatabase
from rmgpy.data.base import Database
#########################################################
database = Database()
species_dict_V3 = database.getSpecies(
'/home/slakman.b/Code/mech/MH_mechs1/prelim_mech_V3/RMG_Dictionary.txt')
species_dict_V4 = database.getSpecies(
'/home/slakman.b/Code/mech/MH_mechs1/final_mech_V4/RMG_Dictionary.txt')
reaction_list_V3 = []
reaction_list_V4 = []
family_list = ['H_Abstraction', 'intra_H_migration']
with open('/home/slakman.b/Code/mech/MH_mechs1/prelim_mech_V3/chem.inp',
'r') as mech_file:
for line in mech_file:
if line.strip().startswith('REACTIONS'): break
for line in mech_file:
if line.strip().startswith('!'): break
if 'H_Abstraction' in line or 'intra_H_migration' in line:
reaction_list_V3.append(line.strip())
