def testSaveEntry(self):
"""
tests that save entry can run
"""
from rmgpy.data.kinetics.common import saveEntry
import os
from rmgpy.data.base import Entry
reactions = self.reactions
fname = 'testfile.txt'
fid = open('testfile.txt', 'w')
wd = os.getcwd()
wdir = wd + '/' + fname
rxn = reactions[0]
entry = Entry(index=1,
label=str(rxn),
item=rxn,
shortDesc='sdes',
longDesc='lsdes',
data='stuff',
rank=0)
saveEntry(fid, entry)
fid.close()
os.remove(wdir)
def saveTransitionStateGroups(self, path, entryName='entry'):
"""
Save the current database to the file at location `path` on disk. The
optional `entryName` parameter specifies the identifier used for each
data entry.
"""
entries = self.groups.getEntriesToSave()
# Write the header
f = codecs.open(path, 'w', 'utf-8')
f.write('#!/usr/bin/env python\n')
f.write('# encoding: utf-8\n\n')
f.write('name = "{0}"\n'.format(self.groups.name))
f.write('shortDesc = u"{0}"\n'.format(self.groups.shortDesc))
f.write('longDesc = u"""\n')
f.write(self.groups.longDesc)
f.write('\n"""\n\n')
# Save the entries
for entry in entries:
saveEntry(f, entry)
# Write the tree
if len(self.groups.top) > 0:
f.write('tree(\n')
f.write('"""\n')
f.write(self.generateOldTree(self.groups.top, 1))
f.write('"""\n')
f.write(')\n\n')
f.close()
def testSaveEntry(self):
"""
tests that save entry can run
"""
reactions=self.reactions
fname = 'testfile.txt'
fid = open('testfile.txt','w')
wd = os.getcwd()
wdir = wd+'/'+fname
rxn = reactions[0]
entry = Entry(index=1,label=str(rxn),item=rxn,shortDesc='sdes',longDesc='lsdes',data='stuff',rank=0)
saveEntry(fid,entry)
fid.close()
os.remove(wdir)
def saveEntry(self, f, entry):
"""
Write the given `entry` in the database to the file object `f`.
"""
return saveEntry(f, entry)