def _getActiveAtomsString(self, atoms): active = " IACTAT(1)=%s" #active_atoms ="".join([listOfRangesToString(listToRanges(frag)) for frag in atoms]) active_atoms = listOfRangesToString(listToRanges(self._active_atoms), maxlength=40, line_format="%5s", item_format="%s,", tuple_format="%s,%s,", terminator_format=None) return active % active_atoms
def _getActiveAtomsString(self, atoms):
active = " IACTAT(1)=%s"
#active_atoms ="".join([listOfRangesToString(listToRanges(frag)) for frag in atoms])
active_atoms = listOfRangesToString(listToRanges(self._active_atoms),
maxlength=40,
line_format="%5s",
item_format="%s,",
tuple_format="%s,%s,",
terminator_format=None)
return active % active_atoms
def _getFMOIndat(self): frags = self._fragmentation.getFragments() indat_string = " INDAT(1)=0\n%s" indat ="".join([listOfRangesToString(listToRanges(frag)) for frag in frags]) return indat_string % indat
def _getFMOIndat(self):
frags = self._fragmentation.getFragments()
indat_string = " INDAT(1)=0\n%s"
indat = "".join(
[listOfRangesToString(listToRanges(frag)) for frag in frags])
return indat_string % indat
