/** Undo actions */
public void undo() {
IRGroupQuery rgrpQ = rgrpHandler.getrGroupQuery();
if (type.equals("setSubstitute") || type.equals("setRoot")) {
this.redoRootAttachmentPoints = rgrpHandler.getrGroupQuery().getRootAttachmentPoints();
for (Iterator<IAtom> atItr = existingAtomDistr.keySet().iterator(); atItr.hasNext(); ) {
IAtom atom = atItr.next();
existingAtomDistr.get(atom).addAtom(atom);
}
for (Iterator<IBond> bndItr = existingBondDistr.keySet().iterator(); bndItr.hasNext(); ) {
IBond bond = bndItr.next();
existingBondDistr.get(bond).addBond(bond);
}
hub.getChemModel().getMoleculeSet().removeAtomContainer(userSelection);
if (type.equals("setRoot")) {
if (isNewRgrp) {
rgrpQ.setRootStructure(null);
rgrpQ.setRootAttachmentPoints(null);
for (IAtomContainer atc : hub.getIChemModel().getMoleculeSet().atomContainers()) {
atc.removeProperty(CDKConstants.TITLE);
}
hub.unsetRGroupHandler();
} else {
existingRoot.setProperty(CDKConstants.TITLE, RGroup.ROOT_LABEL);
rgrpQ.setRootStructure(existingRoot);
rgrpQ.setRootAttachmentPoints(existingRootAttachmentPoints);
}
} else if (type.equals("setSubstitute")) {
if (existingRgroupLists != null) {
for (Iterator<Integer> rNums = existingRgroupLists.keySet().iterator();
rNums.hasNext(); ) {
int rNum = rNums.next();
rgrpQ.getRGroupDefinitions().put(rNum, existingRgroupLists.get(rNum));
}
}
}
} else if (type.startsWith("setAtomApoAction")) {
RGroup undoRGroup = existingRGroupApo.keySet().iterator().next();
for (Iterator<Integer> rnumItr =
hub.getRGroupHandler().getrGroupQuery().getRGroupDefinitions().keySet().iterator();
rnumItr.hasNext(); ) {
for (RGroup rgrp :
hub.getRGroupHandler()
.getrGroupQuery()
.getRGroupDefinitions()
.get(rnumItr.next())
.getRGroups()) {
if (rgrp.equals(undoRGroup)) {
IAtom apo1 = existingRGroupApo.get(undoRGroup).get(1);
IAtom apo2 = existingRGroupApo.get(undoRGroup).get(2);
rgrp.setFirstAttachmentPoint(apo1);
rgrp.setSecondAttachmentPoint(apo2);
}
}
}
} else if (type.startsWith("setBondApoAction")) {
for (Iterator<IAtom> atItr = existingRootAttachmentPoints.keySet().iterator();
atItr.hasNext(); ) {
IAtom rAtom = atItr.next();
Map<Integer, IBond> undoApo = existingRootAttachmentPoints.get(rAtom);
Map<Integer, IBond> apoBonds = rgrpQ.getRootAttachmentPoints().get(rAtom);
redoRootAttachmentPoints = new HashMap<IAtom, Map<Integer, IBond>>();
Map<Integer, IBond> redoApo = new HashMap<Integer, IBond>();
if (apoBonds.get(1) != null) redoApo.put(1, apoBonds.get(1));
if (apoBonds.get(2) != null) redoApo.put(2, apoBonds.get(2));
redoRootAttachmentPoints.put(rAtom, redoApo);
apoBonds.remove(1);
apoBonds.remove(2);
if (undoApo.get(1) != null) {
apoBonds.put(1, undoApo.get(1));
}
if (undoApo.get(2) != null) {
apoBonds.put(2, undoApo.get(2));
}
}
} else if (type.equals("clearRgroup")) {
hub.setRGroupHandler(rgrpHandler);
rgrpQ.getRootStructure().setProperty(CDKConstants.TITLE, RGroup.ROOT_LABEL);
for (Iterator<Integer> rnumItr =
hub.getRGroupHandler().getrGroupQuery().getRGroupDefinitions().keySet().iterator();
rnumItr.hasNext(); ) {
int rNum = rnumItr.next();
for (RGroup rgrp :
hub.getRGroupHandler().getrGroupQuery().getRGroupDefinitions().get(rNum).getRGroups()) {
rgrp.getGroup().setProperty(CDKConstants.TITLE, RGroup.makeLabel(rNum));
}
}
}
}
public static void removeProperty(IAtomContainer molecule, String key) {
molecule.removeProperty(key);
}