import os.path
import numpy as np
import re
from collections import Counter
import sys
#local imports
#global variables
reactions = None
try:
from scoop import shared
from scoop.futures import map as map_
from scoop import logger as logging
logging.setLevel(20)#10 : debug, 20: info
except ImportError:
map_ = map
import logging
logging.error('Import Error!')
from rmgpy.chemkin import getSpeciesIdentifier, loadChemkinFile
from rmgpy.rmg.main import RMG
from rmgpy.solver.base import TerminationTime, TerminationConversion
from workerwrapper import WorkerWrapper
"""
Guidelines for input:
- Do not use the annotated chemkin file as input!
-
"""
orig_conv = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
tols = [0.7, 1e-3, 1e-6]
for tol in tols:
conv = reduce_compute(tol, target_label, reactionModel, rmg, index)
self.assertIsNotNone(conv)
def test_optimize(self):
rmg = OptimizeTest.rmg
target_label = OptimizeTest.target_label
error = OptimizeTest.error
reactionModel = rmg.reactionModel
atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance
index = 0
reactionSystem = rmg.reactionSystems[index]
#compute original target conversion
Xorig = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
# optimize reduction tolerance
tol = optimize_tolerance(target_label, reactionModel, rmg, index, error, Xorig)
self.assertAlmostEqual(1e-04, tol)
if __name__ == '__main__' and os.environ.get('IS_ORIGIN', "1") == "1":
logging.setLevel(20)
unittest.main()
orig_conv = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
tols = [0.7, 1e-3, 1e-6]
for tol in tols:
conv = reduce_compute(tol, target_label, reactionModel, rmg, index)
self.assertIsNotNone(conv)
def test_optimize(self):
rmg = OptimizeTest.rmg
target_label = OptimizeTest.target_label
error = OptimizeTest.error
reactionModel = rmg.reactionModel
atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance
index = 0
reactionSystem = rmg.reactionSystems[index]
#compute original target conversion
Xorig = compute_conversion(target_label, reactionModel, reactionSystem, index,\
rmg.absoluteTolerance, rmg.relativeTolerance)
# optimize reduction tolerance
tol = optimize_tolerance(target_label, reactionModel, rmg, index,
error, Xorig)
self.assertAlmostEqual(1e-04, tol)
if __name__ == '__main__' and os.environ.get('IS_ORIGIN', "1") == "1":
logging.setLevel(20)
unittest.main()
import os.path
import numpy as np
import re
from collections import Counter
import sys
#local imports
#global variables
reactions = None
try:
from scoop import shared
from scoop.futures import map as map_
from scoop import logger as logging
logging.setLevel(20) #10 : debug, 20: info
except ImportError:
map_ = map
import logging
logging.error('Import Error!')
from rmgpy.chemkin import getSpeciesIdentifier, loadChemkinFile
from rmgpy.rmg.main import RMG
from rmgpy.solver.base import TerminationTime, TerminationConversion
from workerwrapper import WorkerWrapper
"""
Guidelines for input:
- Do not use the annotated chemkin file as input!
-
"""