bool DOR2RxnClass::tryToAdd(Molecule *m, unsigned int reactantPos) {
// adding molecule to DOR2RxnClass
//if(DEBUG_MESSAGE)m->printDetails();
if (reactantPos==(unsigned)this->DORreactantIndex1) {
// handle the DOR reactant
int rxnIndex = m->getMoleculeType()->getRxnIndex(this,reactantPos);
if(reactantTree1->getHasClonedMappings()) {
if(m->getRxnListMappingId(rxnIndex)>=0) {
reactantTree1->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
}
}
if(m->getRxnListMappingId(rxnIndex)>=0) {
// was in the tree, so checking if we should remove
if(!reactantTemplates[reactantPos]->compare(m)) {
// removing
reactantTree1->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
} else {}
} else {
// wasn't in the tree, so trying to push and compare
ms=reactantTree1->pushNextAvailableMappingSet();
if(!reactantTemplates[reactantPos]->compare(m,reactantTree1,ms)) {
//cout<<"shouldn't be in the tree, so we pop"<<endl;
reactantTree1->removeMappingSet(ms->getId());
} else {
//we are keeping it, so evaluate the function and confirm the push
double localFunctionValue = evaluateLocalFunctions1(ms);
//if(DEBUG_MESSAGE)cout<<"local function value is: "<<localFunctionValue<<endl;
reactantTree1->confirmPush(ms->getId(),localFunctionValue);
m->setRxnListMappingId(rxnIndex,ms->getId());
}
}
}
else if (reactantPos==(unsigned)this->DORreactantIndex2) {
// handle the DOR reactant
int rxnIndex = m->getMoleculeType()->getRxnIndex(this,reactantPos);
if(reactantTree2->getHasClonedMappings()) {
if(m->getRxnListMappingId(rxnIndex)>=0) {
reactantTree2->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
}
}
if(m->getRxnListMappingId(rxnIndex)>=0) {
// was in the tree, so checking if we should remove
if(!reactantTemplates[reactantPos]->compare(m)) {
// removing
reactantTree2->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
} else {}
} else {
// wasn't in the tree, so trying to push and compare
ms=reactantTree2->pushNextAvailableMappingSet();
if(!reactantTemplates[reactantPos]->compare(m,reactantTree2,ms)) {
//cout<<"shouldn't be in the tree, so we pop"<<endl;
reactantTree2->removeMappingSet(ms->getId());
} else {
//we are keeping it, so evaluate the function and confirm the push
double localFunctionValue = this->evaluateLocalFunctions2(ms);
//if(DEBUG_MESSAGE)cout<<"local function value is: "<<localFunctionValue<<endl;
reactantTree2->confirmPush(ms->getId(),localFunctionValue);
m->setRxnListMappingId(rxnIndex,ms->getId());
}
}
}
else {
//Get the specified reactantList
ReactantList *rl = reactantLists[reactantPos];
int rxnIndex = m->getMoleculeType()->getRxnIndex(this,reactantPos);
if(rl->getHasClonedMappings()) {
if(m->getRxnListMappingId(rxnIndex)>=0) {
rl->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
}
}
//Here we get the standard update...
if(m->getRxnListMappingId(rxnIndex)>=0) //If we are in this reaction...
{
if(!reactantTemplates[reactantPos]->compare(m)) {
//cout<<"Removing molecule "<<m->getUniqueID()<<" which was at mappingSet: "<<m->getRxnListMappingId(rxnIndex)<<endl;
rl->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
}
} else {
//Try to map it!
ms = rl->pushNextAvailableMappingSet();
if(!reactantTemplates[reactantPos]->compare(m,rl,ms)) {
//we must remove, if we did not match. This will also remove
//everything that was cloned off of the mapping set
rl->removeMappingSet(ms->getId());
} else {
m->setRxnListMappingId(rxnIndex,ms->getId());
}
}
}
return true;
}
bool DORRxnClass::tryToAdd(Molecule *m, unsigned int reactantPos) {
//if(DEBUG_MESSAGE)cout<<endl<<endl<<"adding molecule to DORRxnClass"<<endl;
//if(DEBUG_MESSAGE)m->printDetails();
if(reactantPos==(unsigned)this->DORreactantIndex) {
// if(DEBUG_MESSAGE)cout<<" ... as a DOR"<<endl;
//cout<<"RxnListMappingId: "<<m->getRxnListMappingId(m->getMoleculeType()->getRxnIndex(this,reactantPos))<<endl;
// handle the DOR reactant
int rxnIndex = m->getMoleculeType()->getRxnIndex(this,reactantPos);
//cout<<"trying to add to the tree:"<<endl;
//m->printDetails();
if(reactantTree->getHasClonedMappings()) {
if(m->getRxnListMappingId(rxnIndex)>=0) {
//cout<<"removing"<<endl;
reactantTree->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
}
}
if(m->getRxnListMappingId(rxnIndex)>=0) {
//if(DEBUG_MESSAGE)cout<<"was in the tree, so checking if we should remove"<<endl;
if(!reactantTemplates[reactantPos]->compare(m)) {
//if(DEBUG_MESSAGE)cout<<"removing..."<<endl;
reactantTree->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
} else {}
} else {
//if(DEBUG_MESSAGE)cout<<"wasn't in the tree, so trying to push and compare"<<endl;
ms=reactantTree->pushNextAvailableMappingSet();
if(!reactantTemplates[reactantPos]->compare(m,reactantTree,ms)) {
//cout<<"shouldn't be in the tree, so we pop"<<endl;
reactantTree->removeMappingSet(ms->getId());
} else {
//cout<<"should be in the tree, so confirm push."<<endl;
//m->printDetails();
//ms->printDetails();
//we are keeping it, so evaluate the function and confirm the push
double localFunctionValue = this->evaluateLocalFunctions(ms);
//if(DEBUG_MESSAGE)cout<<"local function value is: "<<localFunctionValue<<endl;
reactantTree->confirmPush(ms->getId(),localFunctionValue);
m->setRxnListMappingId(rxnIndex,ms->getId());
}
}
} else {
//Get the specified reactantList
ReactantList *rl = reactantLists[reactantPos];
int rxnIndex = m->getMoleculeType()->getRxnIndex(this,reactantPos);
if(rl->getHasClonedMappings()) {
if(m->getRxnListMappingId(rxnIndex)>=0) {
rl->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
}
}
//Here we get the standard update...
if(m->getRxnListMappingId(rxnIndex)>=0) //If we are in this reaction...
{
if(!reactantTemplates[reactantPos]->compare(m)) {
//cout<<"Removing molecule "<<m->getUniqueID()<<" which was at mappingSet: "<<m->getRxnListMappingId(rxnIndex)<<endl;
rl->removeMappingSet(m->getRxnListMappingId(rxnIndex));
m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
}
} else {
//Try to map it!
ms = rl->pushNextAvailableMappingSet();
if(!reactantTemplates[reactantPos]->compare(m,rl,ms)) {
//we must remove, if we did not match. This will also remove
//everything that was cloned off of the mapping set
rl->removeMappingSet(ms->getId());
} else {
m->setRxnListMappingId(rxnIndex,ms->getId());
}
}
// // handle it normally...
// //if(DEBUG_MESSAGE)cout<<" ... as a normal reactant"<<endl;
// ReactantList *rl = reactantLists[reactantPos];
// int rxnIndex = m->getMoleculeType()->getRxnIndex(this,reactantPos);
// if(m->getRxnListMappingId(rxnIndex)>=0) {
// if(!reactantTemplates[reactantPos]->compare(m)) {
// rl->removeMappingSet(m->getRxnListMappingId(rxnIndex));
// m->setRxnListMappingId(rxnIndex,Molecule::NOT_IN_RXN);
// }
// } else {
// //try to map it.
// ms = rl->pushNextAvailableMappingSet();
// if(!reactantTemplates[reactantPos]->compare(m,rl,ms)) {
// rl->popLastMappingSet();
// //we just pushed, then popped, so molecule has not changed...
// } else {
// m->setRxnListMappingId(rxnIndex,ms->getId());
// }
// }
}
//if(DEBUG_MESSAGE)cout<<"finished adding"<<endl;
return true;
}
