本文整理匯總了Python中species.Species.isIsomorphic方法的典型用法代碼示例。如果您正苦於以下問題：Python Species.isIsomorphic方法的具體用法？Python Species.isIsomorphic怎麽用？Python Species.isIsomorphic使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類species.Species的用法示例。
在下文中一共展示了Species.isIsomorphic方法的1個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: loadChemkinFile
# 需要導入模塊: from species import Species [as 別名]
# 或者: from species.Species import isIsomorphic [as 別名]
#.........這裏部分代碼省略.........
while line != '':
line = removeCommentFromLine(line)[0]
line = line.strip()
tokens = line.split()
if 'SPECIES' in line:
# List of species identifiers
index = tokens.index('SPECIES')
tokens = tokens[index+1:]
while 'END' not in tokens:
line = f.readline()
line = removeCommentFromLine(line)[0]
line = line.strip()
tokens.extend(line.split())
for token in tokens:
if token == 'END':
break
if token in speciesDict:
species = speciesDict[token]
else:
species = Species(label=token)
speciesDict[token] = species
speciesList.append(species)
# Also always add in a few bath gases (since RMG-Java does)
for label, smiles in [('Ar','[Ar]'), ('He','[He]'), ('Ne','[Ne]'), ('N2','N#N')]:
molecule = Molecule().fromSMILES(smiles)
for species in speciesList:
if species.label == label:
if len(species.molecule) == 0:
species.molecule = [molecule]
break
if species.isIsomorphic(molecule):
break
else:
species = Species(label=label, molecule=[molecule])
speciesList.append(species)
speciesDict[label] = species
elif 'THERM' in line:
# List of thermodynamics (hopefully one per species!)
line = f.readline()
thermo = ''
while line != '' and 'END' not in line:
line = removeCommentFromLine(line)[0]
if len(line) >= 80:
if line[79] in ['1', '2', '3', '4']:
thermo += line
if line[79] == '4':
label, thermo = readThermoEntry(thermo)
try:
speciesDict[label].thermo = thermo
except KeyError:
if label in ['Ar', 'N2', 'He', 'Ne']:
pass
else:
logging.warning('Skipping unexpected species "{0}" while reading thermodynamics entry.'.format(label))
thermo = ''
line = f.readline()
elif 'REACTIONS' in line:
# Reactions section
energyUnits = 'CAL/MOL'
moleculeUnits = 'MOLES'
try: