void runSaltBridgeMC(
subSeq &_exposedPositions,
map<string,map<string,map<int, map<string,map<string, double> > > > > &_sbScoreTable,
System &_sys,
Options &_opt,
std::priority_queue< std::pair<saltBridgeResult,subSeq>, std::vector< std::pair<saltBridgeResult,subSeq> >, compareScores> &_mcData){
// WT score
saltBridgeResult wt_sbresult = scoreSaltBridgePositions(_exposedPositions,_sbScoreTable,_sys);
// Map to insure we don't fill priority queue with duplicates
map<string,bool> mcDataMap;
string possibleMutations = "KREDH";
RandomNumberGenerator rng;
rng.setTimeBasedSeed();
MSLOUT.stream() << "RNG SEED: "<<rng.getSeed()<<endl;
//MonteCarloManager MCMngr(_startingTemperature, _endingTemperature,_scheduleCycles, _scheduleShape, _maxRejectionsNumber, _convergedSteps, _convergedE);
MonteCarloManager MCMngr(_opt.startMCtemp,_opt.endMCtemp,_opt.numMCcycles, MonteCarloManager::EXPONENTIAL,100,0,0.0);
MCMngr.setRandomNumberGenerator(&rng);
MCMngr.setEner(wt_sbresult.score);
subSeq current = _exposedPositions;
string wtSeq = _exposedPositions.seq;
// TODO add options to Options opt; to take care of MC-related options..... get rid of hard-coded values.
while (!MCMngr.getComplete()) {
// Make change
int mutIndex = rng.getRandomInt(0,possibleMutations.size()-1);
int seqPosIndex = rng.getRandomInt(0,_exposedPositions.seq.size()-1);
string mutAA = possibleMutations.substr(mutIndex,1);
string previousAA = current.seq.substr(seqPosIndex,1);
current.seq.replace(seqPosIndex,1,mutAA);
// Eval
saltBridgeResult sbResult = scoreSaltBridgePositions(current,_sbScoreTable,_sys);
//MSLOUT.stream() << "SCORE: "<<score<<" wt: "<<wt_score<<endl;
// MC test for Acceptance:
if (MCMngr.accept(sbResult.score)){
//cout << "New SEQ: "<<current.seq<<" score: "<<score<<endl;
//cout << "WT SEQ: "<<wtSeq<<" score: "<<wt_score<<endl;
bool keepIt = false;
map<string, bool>::iterator it;
it = mcDataMap.find(sbResult.sbId);
if (it == mcDataMap.end()){
mcDataMap[sbResult.sbId] = true;
if (_mcData.size() >= _opt.numSequenceModels){
if (sbResult.score < _mcData.top().first.score){
// Remove highest score, then add
_mcData.pop();
_mcData.push(pair<saltBridgeResult,subSeq>(sbResult,current));
keepIt = true;
}
} else {
_mcData.push(pair<saltBridgeResult,subSeq>(sbResult,current));
keepIt = true;
}
}
if (!keepIt){
current.seq.replace(seqPosIndex,1,previousAA);
}
} else {
current.seq.replace(seqPosIndex,1,previousAA);
}
}
MSLOUT.stream() << "MC Completed -> "<<MCMngr.getReasonCompleted()<<endl;
}
