Separate transport data from comments in parseTransportData

This commit is contained in:
Santosh Shanbhogue 2016-12-06 22:45:40 -05:00 committed by Ray Speth
parent 3f382e2590
commit d1df40af87
2 changed files with 7 additions and 5 deletions

View file

@ -1933,21 +1933,23 @@ class Parser(object):
if '!' in line: if '!' in line:
line, comment = line.split('!', 1) line, comment = line.split('!', 1)
data = line.split() + [comment]
else: else:
data = line.split() comment = None
data = line.split()
if len(data) < 7: if len(data) < 7:
raise InputParseError('Unable to parse transport data: not' raise InputParseError('Unable to parse transport data: not'
' enough parameters on line {0} of "{1}".'.format( ' enough parameters on line {0} of "{1}".'.format(
line_offset + i, filename)) line_offset + i, filename))
if len(data) > 8: if len(data) > 7:
raise InputParseError('Extra parameters found in transport entry' raise InputParseError('Extra parameters found in transport entry'
' for species {0} in file {1}'.format(data[0], filename)) ' for species {0} in file {1}'.format(data[0], filename))
speciesName = data[0] speciesName = data[0]
if speciesName in self.speciesDict: if speciesName in self.speciesDict:
if self.speciesDict[speciesName].transport is None: if self.speciesDict[speciesName].transport is None:
self.speciesDict[speciesName].transport = TransportData(*data) self.speciesDict[speciesName].transport = TransportData(*data, comment=comment)
else: else:
self.warn('Ignoring duplicate transport data' self.warn('Ignoring duplicate transport data'
' for species "{0} on line {1} of "{2}".'.format( ' for species "{0} on line {1} of "{2}".'.format(

View file

@ -1,7 +1,7 @@
AR 0 136.500 3.330 0.000 0.000 0.000 AR 0 136.500 3.330 0.000 0.000 0.000
H 0 145.000 2.050 0.000 0.000 0.000 H 0 145.000 2.050 0.000 0.000 0.000
H2 1 38.000 2.920 0.000 0.790 280.000 H2 1 38.000 2.920 0.000 0.790 280.000
H2O 2 572.400 2.605 1.8 0. 0.000 4.000 ! bad entry H2O 2 572.400 2.605 1.8 0. 0.000 4.000
H2O2 2 107.400 3.458 0.000 0.000 3.800 H2O2 2 107.400 3.458 0.000 0.000 3.800
HO2 2 107.400 3.458 0.000 0.000 1.000 ! * HO2 2 107.400 3.458 0.000 0.000 1.000 ! *
O 0 80.000 2.750 0.000 0.000 0.000 O 0 80.000 2.750 0.000 0.000 0.000