def _formatFragmentNames(self): fragnames = list() names = self._fragmentation.getFragmentNames() for i in range(1, len(names) + 1): s = "%5s%03i" % (names[i - 1], i) fragnames.append(s) return join2D(listTo2D(fragnames, 5), ', ', ",\n ")
def _formatFragmentNames(self): fragnames = list() names = self._fragmentation.getFragmentNames() for i in range(1, len(names) + 1): s = "%5s%03i" % (names[i-1], i) fragnames.append(s) return join2D(listTo2D(fragnames, 5), ', ', ",\n ")
def test_join2D(self): test_array = [['a','b','c'],['ab','cd','ef']] self.assertEqual( util.join2D( test_array, "|", "--"), 'a|b|c--ab|cd|ef') test_array = [['1','2',4],['1','2','5']] self.assertRaises( TypeError, util.join2D, test_array, "|", "--" )
def _getFMOLayer(self): if self._nlayers == 1 or self._central_fragment < 1: return "" layers = self._fragment_layers list2D = listTo2D(layers, 10, '%i') return " LAYER(1)=%s" % join2D(list2D, ',', ",\n ")
def _getFMOActfg(self): if self._nlayers == 1: return "" if len(self._active_fragments) == 0: return "" return " MODFD=1\n IACTFG(1)=%s" % (join2D(listTo2D([i+1 for i in self._active_fragments],5,'%i'),',',',\n '))
def _getFMOMplevl(self): return " MPLEVL(1)=%s" % (join2D(listTo2D([0 for i in range(self._nlayers)],10,'%i'),',',",\n"))
def _formatCharges(self): list2D = listTo2D(self._fragmentation.getFragmentCharges(), 10, '%3i') return join2D(list2D, ',', ",\n ")
def _getFMOActfg(self): if self._nlayers == 1: return "" if len(self._active_fragments) == 0: return "" return " MODFD=1\n IACTFG(1)=%s" % (join2D( listTo2D([i + 1 for i in self._active_fragments], 5, '%i'), ',', ',\n '))
def _getFMOMplevl(self): return " MPLEVL(1)=%s" % (join2D( listTo2D([0 for i in range(self._nlayers)], 10, '%i'), ',', ",\n"))