public void setChemObject(IChemObject object) { if (object instanceof IRGroupQuery) { source = object; IRGroupQuery rgroupQuery = (IRGroupQuery)source; for (int i=0; i< rNumbers.size(); i++) { int r = rNumbers.get(i); JPanel rgrpPanel = panels.get(i); RGroupList rgrpList = rgroupQuery.getRGroupDefinitions().get(r); JTextField occurrenceField = (JTextField) (rgrpPanel.getComponent(1)); String occ=rgrpList.getOccurrence(); occurrenceField.setText(occ); JComboBox<?> restHBox = (JComboBox<?>) (rgrpPanel.getComponent(3)); boolean restH=rgrpList.isRestH(); String restHString= restH? GT.get("True"): GT.get("False"); restHBox.setSelectedItem(restHString); JComboBox<?> ifThenBox = (JComboBox<?>) (rgrpPanel.getComponent(5)); int ifThenR = rgrpList.getRequiredRGroupNumber(); String ifThenRString= ifThenR==0?GT.get("None"):"R"+ifThenR; ifThenBox.setSelectedItem(ifThenRString); } } else { throw new IllegalArgumentException("Argument must be a IRGroupQuery"); } }
int restH = rgList.isRestH() ? 1 : 0; String logLine = "M LOG" + MDLV2000Writer.formatMDLInt(1, 3) + MDLV2000Writer.formatMDLInt(rgrpNum, 4) + MDLV2000Writer.formatMDLInt(rgList.getRequiredRGroupNumber(), 4)
/** * Clones an RGroupList * * @param original * @return */ private static RGroupList makeClone(RGroupList original) { RGroupList clone = new RGroupList(original.getRGroupNumber()); try { clone.setOccurrence(original.getOccurrence()); clone.setRequiredRGroupNumber(original.getRequiredRGroupNumber()); clone.setRestH(original.isRestH()); List<RGroup> rgpList = new ArrayList<RGroup>(); for (RGroup r : original.getRGroups()) { rgpList.add(r); } clone.setRGroups(rgpList); } catch (CDKException e) { e.printStackTrace(); } return clone; } }
for (IAtom atInBond : r0Bond.atoms()) { atInBond.setProperty(CDKConstants.REST_H, this.getRGroupDefinitions().get(rNum) .isRestH());
Assert.assertEquals(rList.getRGroups().size(), 2); Assert.assertEquals(rList.getRequiredRGroupNumber(), 0); Assert.assertFalse(rList.isRestH()); Assert.assertEquals(rGroupQuery.getRootAttachmentPoints().size(), 0); Assert.assertTrue(rGroupQuery.areSubstituentsDefined());
Assert.assertEquals(rGroups.get(0).getSecondAttachmentPoint().getSymbol(), "O"); Assert.assertEquals(rGroups.get(1).getSecondAttachmentPoint().getSymbol(), "O"); Assert.assertFalse(rList.isRestH()); Assert.assertEquals(rList.getOccurrence(), "0,2"); Assert.assertEquals(rList.getRequiredRGroupNumber(), 11); Assert.assertFalse(rList.isRestH()); Assert.assertEquals(rList.getRGroups().size(), 1); Assert.assertEquals(rList.getRequiredRGroupNumber(), 0); Assert.assertTrue(rList.isRestH());