def __init__(self,filename='INCAR'):
OrderedDict.__init__(self)
self.filename = filename
# if the INCAR file does not exist, we create it:
if not os.path.exists(filename):
f = open(filename, 'w')
f.close()
f = open(filename,'r')
incarString = f.read()
f.close()
incarlist = []
for data, dataStart, dataEnd in assignment.scanString(incarString):
incarlist.append(data)
continue
# The OrteredDict is populated from the incarlist created above.
for item in incarlist:
key = item[0]
val = item[1:]
# We call the OrderedDict __setitem__ to avoid updating the file at this point
OrderedDict.__setitem__(self, key, val)
continue
def __setitem__(self, name, value):
'''modify the builtin setitem behavior so that everytime
a parameter is added or changed the INCAR file is written out
so it is always up to date.
'''
OrderedDict.__setitem__(self, name, value)
if __debug__:
print 'Updating after setting an item!'
self.Write()
def __setitem__(self,name,value):
'''modify the builtin setitem behavior so that everytime
a parameter is added or changed the INCAR file is written out
so it is always up to date.
'''
OrderedDict.__setitem__(self,name,value)
if __debug__:
print 'Updating after setting an item!'
self.Write()
