def apply_irr(self):
self.irr_dict = {}
for rxn_name, rxn in self.reaction_dict.items():
if hasattr(self, 'irr'):
try:
self.irr_dict[rxn_name] = rxn * self.irr[rxn_name].view(
ndarray)
except ValueError as xxx_todo_changeme:
(e) = xxx_todo_changeme
self.irr_dict[rxn_name] = rxn * zeros(self.irr.shape, 'f')
warn("IRR does not contain %s: skipped." % rxn_name)
else:
try:
self.irr_dict[
rxn_name] = rxn * self.mrg.variables[rxn_name][:].view(
type=PseudoNetCDFVariable).view(ndarray)
except (KeyError, ValueError) as xxx_todo_changeme1:
(e) = xxx_todo_changeme1
warn("IRR does not contain %s: skipped." % rxn_name)
if self.__use_net_rxns and len(self.irr_dict) > 0:
self.nreaction_dict = {}
for nrxn_name, nrxn in self.net_reaction_dict.items():
try:
self.nreaction_dict[nrxn_name] = eval(
nrxn, None, self.irr_dict)
except Exception as xxx_todo_changeme2:
(e) = xxx_todo_changeme2
warn("Predefined net rxn %s is not available; %s" %
(nrxn_name, str(e)))
load_environ(self, self.variables)
def __init__(self, yaml_path):
"""
Initialization requires a yaml_path or a dictionary.
The dictionary should have the following keys:
species_list - a list of string names for chemical species
(i.e. O3)
reaction_list - a list of strings representing reactions
(see ReactionGroup.ReactionFromString)
net_reaction_list - a dictionary of reaction additions
(i.e. NAME: RXN_01 + RXN_02)
process_group_list - a dictionary of process additions
(i.e. VertAdv = Top_Adv + Bottom_Adv)
"""
import os
if isinstance(yaml_path, str):
if os.path.exists(yaml_path):
yaml_file = yaml.load(open(yaml_path))
else:
yaml_file = yaml.load(yaml_path)
elif isinstance(yaml_path, dict):
yaml_file = yaml_path
self.__yaml_file = yaml_file
self.mechanism_comment = yaml_file.get('comment', '')
self.species_dict = dict()
for spc, spc_def in yaml_file.get('species_list', {}).items():
self.species_dict[spc] = Species("'" + spc + "': " + spc_def)
self.reaction_dict = dict()
reaction_species = []
for rxn_name, rxn_str in yaml_file.get('reaction_list', {}).items():
rxn = self.reaction_dict[rxn_name] = Reaction(rxn_str)
reaction_species += rxn.species()
reaction_species = set(reaction_species)
for spc in [
spc for spc in reaction_species if spc not in self.species_dict
]:
self.species_dict[spc] = Species(spc + ': IGNORE')
for spc_grp_def in yaml_file.get('species_group_list', []):
grp_name = spc_grp_def.split('=')[0].strip()
if (spc_grp_def.count('+') + spc_grp_def.count('-')) > 4:
spc_grp_def = '=species_sum(['.join(
spc_grp_def.replace('+', ',').replace(
'-', ',').split('=')) + '])'
exec(spc_grp_def, None, self.species_dict)
self.species_dict[grp_name].name = grp_name
self.net_reaction_dict = yaml_file.get('net_reaction_list', {})
self.variables = {}
load_environ(self, self.variables)
def add_rxn(self, rxn_key, rxn_str):
"""
Synopsis:
add reaction with name rxn_key and definition rxns_str
Requires:
rxn_key - string to be used as key for reaction.
rxn_str - string that defines the reaction (e.g., N2O + 2 H2O ->[k] HNO3
"""
self.reaction_dict[rxn_key] = Reaction(rxn_str)
if hasattr(self, 'irr_dict'):
self.irr_dict[rxn_key] = Reaction(rxn_str)
self.irr_dict[rxn_key] *= self.irr[rxn_key]
load_environ(self, self.variables)
def subst_these_rxns(self, rxns, name=None):
"""
Synopsis
Substitute net reaction for reactions in mechanism.
1. Create a net reactions from all reactions (rxns).
2. Remove all individual reactions (from e.g., irr_dict, reaction_dict, and variables)
3. Add net reaction from step 1 (to e.g., irr_dict, reaction_dict, and variables)
Requires:
rxns - iterable of reaction names
name - key for new reaction
Returns:
None
"""
if all([isinstance(rxn, Reaction) for rxn in rxns]):
irrs = rxns
rxns = []
for irr in irrs:
for rxnkey, crxn in self.irr_dict.items():
if irr is crxn:
rxns.append(rxnkey)
break
else:
raise KeyError('Could not match %s with a active reaction')
elif all([isinstance(rxn, str) for rxn in rxns]):
pass
else:
raise ValueError(
'Reactions must be all strings (i.e. keys) or objects')
if len(rxns) > 1:
eval_str = ' + '.join(rxns)
if name is None:
name = eval_str.replace(' + ', 'pl')
nrxn = eval(eval_str, globals(), self.irr_dict)
for rxn in rxns:
del self.irr_dict[rxn]
del self.reaction_dict[rxn]
del self.variables[rxn]
self.irr_dict[name] = nrxn
self.reaction_dict[name] = nrxn.sum()
load_environ(self, self.variables)
def set_mrg(self, mrg, use_net_rxns=True, use_irr=True, use_ipr=True):
"""
Add process analysis from a 1D merged IRR/IPR file
"""
self.mrg = mrg
if use_irr:
try:
self.set_irr(mrg.variables['IRR'],
mrg.Reactions.split(),
use_net_rxns=use_net_rxns)
except:
self.set_irr()
if use_ipr:
try:
self.set_ipr(mrg.variables['IPR'])
except:
self.set_ipr()
load_environ(self, self.variables)
def subst_net_rxn(self,
reactants=[],
products=[],
logical_and=True,
reaction_type=None,
name=None,
netspc=False):
"""
Substitute net reaction for reaction in mechanism.
1. Find all matching reactions.
2. Create a net reactions from all matching reactions.
3. Remove all individual reactions (from e.g., irr_dict, reaction_dict, and variables)
4. Add net reaction from step 2 (to e.g., irr_dict, reaction_dict, and variables)
Returns: None
"""
rxns = self.find_rxns(reactants=reactants,
products=products,
logical_and=logical_and,
reaction_type=reaction_type)
if len(rxns) > 1:
eval_str = ' + '.join(rxns)
if name is None:
name = eval_str.replace(' + ', 'pl')
nrxn = eval(eval_str, globals(), self.irr_dict)
if netspc:
nrxn = nrxn.net()
for rxn in rxns:
del self.irr_dict[rxn]
del self.reaction_dict[rxn]
del self.variables[rxn]
self.irr_dict[name] = nrxn
self.reaction_dict[name] = nrxn.sum()
load_environ(self, self.variables)
except (IOError, RuntimeError), (e):
warn(
"\n-------------------------------------------------------\nFirst argument was not a data file.\nAttempting to continue with first argument as a script.\n-------------------------------------------------------"
)
except ValueError, (e):
warn(
"\n-------------------------------------------\nAre you sure this is a %s data file?\n-------------------------------------------"
% options.mechanism)
raise e
else:
start_script = 1
from permm.Shell import PERMConsole
console = PERMConsole()
load_environ(mech, console.locals)
for script in args[start_script:]:
if os.path.isfile(script):
execfile(script, globals(), console.locals)
else:
exec(script, globals(), console.locals)
if options.graphical:
console.runsource("from permm.GUI import StartGUI")
console.runsource("StartGUI(mech)")
if options.analysis is not None:
if len(args) < 1:
parser.error(
msg=
def globalize(self, env):
load_environ(self, env)
def parse_and_run():
import os
from argparse import ArgumentParser
from warnings import warn
from permm import mechanism_dict, Mechanism
from permm.analyses import __all__ as all_analyses
all_mechs = '|'.join(list(mechanism_dict.keys()))
all_analyses = '|'.join(all_analyses)
from PseudoNetCDF.pncparse import getparser, pncparse
parser = ArgumentParser(
description=
"permm (Python Environment for Reaction Mechanism Mathematics)")
parser.add_argument("--gui", dest="graphical", \
action="store_true", default=False, \
help="open a graphical user interactive environment")
parser.add_argument("--mechanism", dest="mechanism", \
default="cb05_camx", help="Chemical mechanisms (e.g., a custom path|%s)" % all_mechs)
parser.add_argument("--analysis", dest="analysis", \
default=None, help="Stock analysis to perform (i.e., %s)" % all_analyses)
parser.add_argument("--scripts",
dest="scripts",
action='append',
default=[],
help="Provide scripts to run")
parser.add_argument("-i",
"--interactive",
dest="interactive",
action='store_true',
default=False,
help="Run interactively")
parser.add_argument(
"--input-role",
dest="inrole",
action='append',
default=[],
help=
"Is this a 'merge' file or a 'concentration' file or any other word indicating type?"
)
parser.add_argument("pseudonetcdf", nargs='*')
options = parser.parse_args()
if len(options.pseudonetcdf) > 0:
pncparser = getparser(has_ofile=False, interactive=True)
ifiles, pncoptions = pncparse(has_ofile=False,
interactive=True,
parser=pncparser,
args=args.pseudonetcdf)
else:
ifiles = []
pncoptions = {}
from permm import netcdf
from permm.Shell import load_environ
try:
mech = mechanism_dict[options.mechanism]
except KeyError:
mech = Mechanism(options.mechanism)
start_script = 0
options.inrole += ['merge'] * (len(ifiles) - len(options.inrole))
for r, ifile in zip(options.inrole, ifiles):
if r == 'merge':
mech.set_mrg(ifile)
else:
vardict = dict([(k, v) for k, v in list(ifile.variables.items())
if k in mech.species_dict])
mech.set_process(r, vardict)
from permm.Shell import PERMConsole
console = PERMConsole()
load_environ(mech, console.locals)
for script in options.scripts:
if os.path.isfile(script):
exec(compile(open(script).read(), script, 'exec'), globals(),
console.locals)
else:
exec(script, globals(), console.locals)
if options.graphical:
console.runsource("from permm.GUI import StartGUI")
console.runsource("StartGUI(mech)")
if options.analysis is not None:
if len(args) < 1:
parser.error(
msg=
"Requires a pyPA mrg file as an argument for analysis output. You can enter an interactive environment (-i), but will not have access to \"netted\" reactions"
)
if options.analysis == "net_balance":
console.runsource(
"from permm.analyses.net_balance import net_balance")
console.runsource("net_balance('%s', '%s', '%s')" %
(options.mechanism, args[0], options.output))
elif options.analysis == "history":
console.runsource("from permm.analyses.history import matrix")
console.runsource(
"history = matrix(mech, [C2O3], [HC+Radical-OH-HO2-O1D], [])")
console.runsource("history.run()")
else:
raise "Unkown analysis"
if options.interactive:
load_environ(mech, console.locals)
console.interact()
mrg_file = NetCDFFile(args[0])
mech.set_mrg(mrg_file)
except (IOError, RuntimeError), (e):
warn("\n-------------------------------------------------------\nFirst argument was not a data file.\nAttempting to continue with first argument as a script.\n-------------------------------------------------------")
except ValueError, (e):
warn("\n-------------------------------------------\nAre you sure this is a %s data file?\n-------------------------------------------" % options.mechanism)
raise e
else:
start_script = 1
from permm.Shell import PERMConsole
console = PERMConsole()
load_environ(mech,console.locals)
for script in args[start_script:]:
if os.path.isfile(script):
execfile(script, globals(), console.locals)
else:
exec(script, globals(), console.locals)
if options.graphical:
console.runsource("from permm.GUI import StartGUI")
console.runsource("StartGUI(mech)")
if options.analysis is not None:
if len(args)<1:
parser.error(msg="Requires a pyPA mrg file as an argument for analysis output. You can enter an interactive environment (-i), but will not have access to \"netted\" reactions")
