def save(self, filename): # WIP
self.filename = filename
exception = None
open_file = None
try:
if not self.filename:
raise IOError("no filename specified for saving")
open_file = open(self.filename, 'w')
dataExtra = self.extractInitData()
GRO_parse.write_extraData_to_GRO(open_file, dataExtra[0])
GRO_parse.write_extraData_to_GRO(open_file, [str(self.rowCount())])
for row in self.GRO_rows:
residNum = row.residNum
residName = row.residName # (residNum, residName, atomName, atomNum, X,Y,Z ) = range(7)
atomName = row.atomName
atomNum = row.atomNum
x = row.X
y = row.Y
z = row.Z
line = [residNum, residName, atomName, atomNum, x, y, z]
# print('line is ',line)
GRO_parse.write_SingleLine_to_GRO(open_file, line)
GRO_parse.write_vectorBox_to_GRO(open_file, dataExtra[2])
self.dirty = False
except IOError as e:
exception = e
finally:
if open_file is not None:
open_file.close()
if exception is not None:
raise exception
