def load(self, path):
"""
Load the solute library from the given path
"""
Database.load(self,
path,
local_context={'SoluteData': SoluteData},
global_context={})
def load(self, path, local_context=None, global_context=None):
import os
Database.load(self, path, local_context, global_context)
# Load the species in the kinetics library
# Do not generate resonance structures, since training reactions may be written for a specific resonance form
speciesDict = self.getSpecies(os.path.join(os.path.dirname(path),'dictionary.txt'), resonance=False)
# Make sure all of the reactions draw from only this set
entries = self.entries.values()
for entry in entries:
# Create a new reaction per entry
rxn = entry.item
rxn_string = entry.label
# Convert the reactants and products to Species objects using the speciesDict
reactants, products = rxn_string.split('=')
reversible = True
if '<=>' in rxn_string:
reactants = reactants[:-1]
products = products[1:]
elif '=>' in rxn_string:
products = products[1:]
reversible = False
assert reversible == rxn.reversible, "Reaction string reversibility (=>) and entry attribute `reversible` (set to `False`) must agree if reaction is irreversible."
specificCollider = None
collider = re.search('\(\+[^\)]+\)',reactants)
if collider is not None:
collider = collider.group(0) # save string value rather than the object
assert collider == re.search('\(\+[^\)]+\)',products).group(0), "Third body colliders in reaction {0} in kinetics library {1} are not identical!".format(rxn_string, self.label)
extraParenthesis = collider.count('(') -1
for i in xrange(extraParenthesis):
collider += ')' # allow for species like N2(5) or CH2(T)(15) to be read as specific colliders, although currently not implemented in Chemkin. See RMG-Py #1070
reactants = reactants.replace(collider,'')
products = products.replace(collider,'')
if collider.upper().strip() != "(+M)": # the collider is a specific species, not (+M) or (+m)
if collider.strip()[2:-1] not in speciesDict: # stripping spaces, '(+' and ')'
raise DatabaseError('Collider species {0} in kinetics library {1} is missing from its dictionary.'.format(collider.strip()[2:-1], self.label))
specificCollider = speciesDict[collider.strip()[2:-1]]
for reactant in reactants.split('+'):
reactant = reactant.strip()
if reactant not in speciesDict:
raise DatabaseError('Species {0} in kinetics depository {1} is missing from its dictionary.'.format(reactant, self.label))
# Depository reactions should have molecule objects because they are needed in order to descend the
# tree using `getReactionTemplate()` later, but species objects work because `getReactionTemplate()`
# will simply pick the first molecule object in `Species().molecule`.
rxn.reactants.append(speciesDict[reactant])
for product in products.split('+'):
product = product.strip()
if product not in speciesDict:
raise DatabaseError('Species {0} in kinetics depository {1} is missing from its dictionary.'.format(product, self.label))
# Same comment about molecule vs species objects as above.
rxn.products.append(speciesDict[product])
if not rxn.isBalanced():
raise DatabaseError('Reaction {0} in kinetics depository {1} was not balanced! Please reformulate.'.format(rxn, self.label))
def load(self, path, local_context=None, global_context=None):
Database.load(self, path, local_context, global_context)
# Generate a unique set of the species in the kinetics library
speciesDict = self.getSpecies()
# Make sure all of the reactions draw from only this set
entries = self.entries.values()
for entry in entries:
entry.item.reactants = [speciesDict[spec.label] for spec in entry.item.reactants]
entry.item.products = [speciesDict[spec.label] for spec in entry.item.products]
self.checkForDuplicates()
def load(self, path, local_context=None, global_context=None):
Database.load(self, path, local_context, global_context)
# Load a unique set of the species in the kinetics library
speciesDict = self.getSpecies(
os.path.join(os.path.dirname(path), 'dictionary.txt'))
# Make sure all of the reactions draw from only this set
entries = self.entries.values()
for entry in entries:
# Create a new reaction per entry
rxn = entry.item
rxn_string = entry.label
# Convert the reactants and products to Species objects using the speciesDict
reactants, products = rxn_string.split('=')
reversible = True
if '<=>' in rxn_string:
reactants = reactants[:-1]
products = products[1:]
elif '=>' in rxn_string:
products = products[1:]
reversible = False
assert reversible == rxn.reversible, "Reaction string reversibility (=>) and entry attribute `reversible` (set to `False`) must agree if reaction is irreversible."
for reactant in reactants.split('+'):
reactant = reactant.strip()
if reactant not in speciesDict:
raise DatabaseError(
'Species {0} in kinetics library {1} is missing from its dictionary.'
.format(reactant, self.label))
rxn.reactants.append(speciesDict[reactant])
for product in products.split('+'):
product = product.strip()
if product not in speciesDict:
raise DatabaseError(
'Species {0} in kinetics library {1} is missing from its dictionary.'
.format(product, self.label))
rxn.products.append(speciesDict[product])
if not rxn.isBalanced():
raise DatabaseError(
'Reaction {0} in kinetics library {1} was not balanced! Please reformulate.'
.format(rxn, self.label))
if len(rxn.reactants) > 3:
raise DatabaseError(
'RMG does not accept reactions with more than 3 reactants in its solver. Reaction {0} in kinetics library {1} has {2} reactants.'
.format(rxn, self.label, len(rxn.reactants)))
if len(rxn.products) > 3:
raise DatabaseError(
'RMG does not accept reactions with more than 3 products in its solver. Reaction {0} in kinetics library {1} has {2} reactants.'
.format(rxn, self.label, len(rxn.products)))
self.checkForDuplicates()
def load(self, path, local_context=None, global_context=None):
import os
Database.load(self, path, local_context, global_context)
# Load the species in the kinetics library
speciesDict = self.getSpecies(os.path.join(os.path.dirname(path), "dictionary.txt"))
# Make sure all of the reactions draw from only this set
entries = self.entries.values()
for entry in entries:
# Create a new reaction per entry
rxn = entry.item
rxn_string = entry.label
# Convert the reactants and products to Species objects using the speciesDict
reactants, products = rxn_string.split("=")
reversible = True
if "<=>" in rxn_string:
reactants = reactants[:-1]
products = products[1:]
elif "=>" in rxn_string:
products = products[1:]
reversible = False
assert reversible == rxn.reversible
for reactant in reactants.split("+"):
reactant = reactant.strip()
if reactant not in speciesDict:
raise DatabaseError(
"Species {0} in kinetics depository {1} is missing from its dictionary.".format(
reactant, self.label
)
)
# For some reason we need molecule objects in the depository rather than species objects
rxn.reactants.append(speciesDict[reactant])
for product in products.split("+"):
product = product.strip()
if product not in speciesDict:
raise DatabaseError(
"Species {0} in kinetics depository {1} is missing from its dictionary.".format(
product, self.label
)
)
# For some reason we need molecule objects in the depository rather than species objects
rxn.products.append(speciesDict[product])
if not rxn.isBalanced():
raise DatabaseError(
"Reaction {0} in kinetics depository {1} was not balanced! Please reformulate.".format(
rxn, self.label
)
)
def load(self, path, local_context=None, global_context=None):
Database.load(self, path, local_context, global_context)
# Generate a unique set of the species in the kinetics library
speciesDict = self.getSpecies()
# Make sure all of the reactions draw from only this set
entries = self.entries.values()
for entry in entries:
entry.item.reactants = [
speciesDict[spec.label] for spec in entry.item.reactants
]
entry.item.products = [
speciesDict[spec.label] for spec in entry.item.products
]
self.checkForDuplicates()
def load(self, path, local_context=None, global_context=None):
Database.load(self, path, local_context, global_context)
# Load the species in the kinetics library
speciesDict = self.getSpecies(
os.path.join(os.path.dirname(path), 'dictionary.txt'))
# Make sure all of the reactions draw from only this set
entries = list(self.entries.values())
for entry in entries:
# Create a new reaction per entry
rxn = entry.item
rxn_string = entry.label
# Convert the reactants and products to Species objects using the
# speciesDict
reactants, products = rxn_string.split('=')
reversible = True
if '<=>' in rxn_string:
reactants = reactants[:-1]
products = products[1:]
elif '=>' in rxn_string:
products = products[1:]
reversible = False
assert reversible == rxn.reversible
for reactant in reactants.split('+'):
reactant = reactant.strip()
if reactant not in speciesDict:
raise DatabaseError(
'RMGSpecies {0} in kinetics depository {1} is missing from its dictionary.'
.format(reactant, self.label))
# For some reason we need molecule objects in the depository
# rather than species objects
rxn.reactants.append(speciesDict[reactant])
for product in products.split('+'):
product = product.strip()
if product not in speciesDict:
raise DatabaseError(
'RMGSpecies {0} in kinetics depository {1} is missing from its dictionary.'
.format(product, self.label))
# For some reason we need molecule objects in the depository
# rather than species objects
rxn.products.append(speciesDict[product])
if not rxn.isBalanced():
raise DatabaseError(
'Reaction {0} in kinetics depository {1} was not balanced! Please reformulate.'
.format(rxn, self.label))
def load(self, path, local_context=None, global_context=None):
Database.load(self, path, local_context, global_context)
# Load a unique set of the species in the kinetics library
speciesDict = self.getSpecies(os.path.join(os.path.dirname(path),'dictionary.txt'))
# Make sure all of the reactions draw from only this set
entries = self.entries.values()
for entry in entries:
# Create a new reaction per entry
rxn = entry.item
rxn_string = entry.label
# Convert the reactants and products to Species objects using the speciesDict
reactants, products = rxn_string.split('=')
reversible = True
if '<=>' in rxn_string:
reactants = reactants[:-1]
products = products[1:]
elif '=>' in rxn_string:
products = products[1:]
reversible = False
assert reversible == rxn.reversible, "Reaction string reversibility (=>) and entry attribute `reversible` (set to `False`) must agree if reaction is irreversible."
for reactant in reactants.split('+'):
reactant = reactant.strip()
if reactant not in speciesDict:
raise DatabaseError('Species {0} in kinetics library {1} is missing from its dictionary.'.format(reactant, self.label))
rxn.reactants.append(speciesDict[reactant])
for product in products.split('+'):
product = product.strip()
if product not in speciesDict:
raise DatabaseError('Species {0} in kinetics library {1} is missing from its dictionary.'.format(product, self.label))
rxn.products.append(speciesDict[product])
if not rxn.isBalanced():
raise DatabaseError('Reaction {0} in kinetics library {1} was not balanced! Please reformulate.'.format(rxn, self.label))
if len(rxn.reactants) > 3:
raise DatabaseError('RMG does not accept reactions with more than 3 reactants in its solver. Reaction {0} in kinetics library {1} has {2} reactants.'.format(rxn, self.label, len(rxn.reactants)))
if len(rxn.products) > 3:
raise DatabaseError('RMG does not accept reactions with more than 3 products in its solver. Reaction {0} in kinetics library {1} has {2} reactants.'.format(rxn, self.label, len(rxn.products)))
self.checkForDuplicates()
def load(self, path):
"""
Load the metal library from the given path
"""
Database.load(self, path, local_context={}, global_context={})
def load(self, path, local_context=None, global_context=None):
Database.load(self, path, local_context, global_context)
# Load a unique set of the species in the kinetics library
speciesDict = self.getSpecies(
os.path.join(os.path.dirname(path), 'dictionary.txt'))
# Make sure all of the reactions draw from only this set
entries = self.entries.values()
for entry in entries:
# Create a new reaction per entry
rxn = entry.item
rxn_string = entry.label
# Convert the reactants and products to Species objects using the speciesDict
reactants, products = rxn_string.split('=>')
reversible = True
if '<=>' in rxn_string:
reactants = reactants[:-1]
products = products[1:]
elif '=>' in rxn_string:
products = products[1:]
reversible = False
assert reversible == rxn.reversible, "Reaction string reversibility (=>) and entry attribute `reversible` (set to `False`) must agree if reaction is irreversible."
collider = re.search('\(\+[^\)]+\)', reactants)
if collider is not None:
collider = collider.group(
0) # save string value rather than the object
assert collider == re.search('\(\+[^\)]+\)',products).group(0), "Third body colliders in reaction {0} in kinetics library {1} are missing" \
" from products or are not identical!".format(rxn_string, self.label)
extraParenthesis = collider.count('(') - 1
for i in xrange(extraParenthesis):
collider += ')' # allow for species like N2(5) or CH2(T)(15) to be read as specific colliders, although currently not implemented in Chemkin. See RMG-Py #1070
reactants = reactants.replace(collider, '', 1)
products = products.replace(collider, '', 1)
if collider.upper().strip(
) != "(+M)": # the collider is a specific species, not (+M) or (+m)
if collider.strip(
)[2:
-1] not in speciesDict: # stripping spaces, '(+' and ')'
raise DatabaseError(
'Collider species {0} in kinetics library {1} is missing from its dictionary.'
.format(collider.strip()[2:-1], self.label))
rxn.specificCollider = speciesDict[collider.strip()[2:-1]]
# verify there's no more than one specificCollider:
collider = re.search('\(\+[^\)]+\)', reactants)
if collider is not None:
raise DatabaseError(
"Found TWO specific third body colliders, {0} and {1}, in reaction {2} in kinetics library {3), expecting no more than one!"
.format(rxn.specificCollider, collider.group(0),
rxn_string, self.label))
for reactant in reactants.split('+'):
reactant = reactant.strip()
if reactant not in speciesDict:
raise DatabaseError(
'Species {0} in kinetics library {1} is missing from its dictionary.'
.format(reactant, self.label))
rxn.reactants.append(speciesDict[reactant])
for product in products.split('+'):
product = product.strip()
if product not in speciesDict:
raise DatabaseError(
'Species {0} in kinetics library {1} is missing from its dictionary.'
.format(product, self.label))
rxn.products.append(speciesDict[product])
if not rxn.isBalanced():
raise DatabaseError(
'Reaction {0} in kinetics library {1} was not balanced! Please reformulate.'
.format(rxn, self.label))
if len(rxn.reactants) > 3:
raise DatabaseError(
'RMG does not accept reactions with more than 3 reactants in its solver. Reaction {0} in kinetics library {1} has {2} reactants.'
.format(rxn, self.label, len(rxn.reactants)))
if len(rxn.products) > 3:
raise DatabaseError(
'RMG does not accept reactions with more than 3 products in its solver. Reaction {0} in kinetics library {1} has {2} reactants.'
.format(rxn, self.label, len(rxn.products)))
self.checkForDuplicates()
