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 test_listToRanges(self):
list1 = range(1,10)
self.assertEqual(util.listToRanges(list1),[(1,9)])
list2 = [1,2] + range(5,10)
self.assertEqual(util.listToRanges(list2),[1,2,(5,9)])
list3 = [1,2,3] + range(5,10)
self.assertEqual(util.listToRanges(list3),[(1,3),(5,9)])
list4 = [1,2,4] + range(7,10)
self.assertEqual(util.listToRanges(list4),[1,2,4,(7,9)])
list5 = [2,3] + range(5,9) + [12,13] + range(15,20) + [31]
self.assertEqual(util.listToRanges(list5),[2,3,(5,8),12,13,(15,19),31])
list6 = [2,3] + range(5,9) + [12,13] + range(15,20) + [31,32]
self.assertEqual(util.listToRanges(list6),[2,3,(5,8),12,13,(15,19),31,32])
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