research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[ck2cti] Improve performance of duplicate reaction check

Browse source 
Old method was O(N^2). New method is essentially O(N).
This commit is contained in:
Ray Speth 2013-06-17 14:20:26 +00:00
parent 7eae48abba
commit 0f13a7159e
1 changed files with 25 additions and 13 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

38
interfaces/python/ck2cti.py
View file

@ -31,11 +31,14 @@ Cantera input files (CTI).
"""
from __future__ import print_function
from collections import defaultdict
import logging
import types
import os.path
import numpy as np
import re
import itertools
QUANTITY_UNITS = {'MOL': 'mol',
'MOLE': 'mol',
@ -1516,19 +1519,7 @@ class Parser(object):
line = readline()
# Check for marked (and unmarked!) duplicate reactions
# Raise exception for unmarked duplicate reactions
for index1 in range(len(self.reactions)):
reaction1 = self.reactions[index1]
for index2 in range(index1+1, len(self.reactions)):
reaction2 = self.reactions[index2]
if reaction1.reactants == reaction2.reactants and reaction1.products == reaction2.products:
if reaction1.duplicate and reaction2.duplicate:
pass
elif reaction1.kinetics.isPressureDependent() == reaction2.kinetics.isPressureDependent():
# If both reactions are pressure-independent or both are pressure-dependent, then they need duplicate tags
# pdep and non-pdep reactions are treated as different, so those are okay
raise InputParseError('Encountered unmarked duplicate reaction {0} (See lines {1} and {2} of the input file.).'.format(reaction1, reaction1.line_number, reaction2.line_number))
self.checkDuplicateReactions()
index = 0
for reaction in self.reactions:
@ -1538,6 +1529,27 @@ class Parser(object):
if transportLines:
self.parseTransportData(transportLines)
def checkDuplicateReactions(self):
"""
Check for marked (and unmarked!) duplicate reactions. Raise exception
for unmarked duplicate reactions.
Pressure-independent and pressure-dependent reactions are treated as
different, so they don't need to be marked as duplicate.
"""
message = ('Encountered unmarked duplicate reaction {0} '
'(See lines {1} and {2} of the input file.).')
possible_duplicates = defaultdict(list)
for r in self.reactions:
k = tuple(r.reactants), tuple(r.products), r.kinetics.isPressureDependent()
possible_duplicates[k].append(r)
for reactions in possible_duplicates.values():
for r1,r2 in itertools.combinations(reactions, 2):
if not r1.duplicate or not r2.duplicate:
raise InputParseError(message.format(r1, r1.line_number, r2.line_number))
def parseTransportData(self, lines):
"""
Parse the Chemkin-format transport data in ``lines`` (a list of strings)