double MahalanobisDistance::operator()(const Peak& A, const Peak& B, double drt, double dmz, double dz=0., double dint=0.)
{
if(drt <= 0 || dmz <= 0){
MSPP_LOG(logERROR) << "MahalanobisDistance::operator(): drt and dmz have to be positive." << std::endl;
}
mspp_precondition(drt > 0. && dmz > 0. , "MahalanobisDistance::operator(): drt and dmz have to be positive.");
if(A.getAbundance() < dint || B.getAbundance() < dint){
// low abundance peak --> high distance
return DBL_MAX;
}
if(dz == 0.){
// only calculate distance if peaks have same charge
if(A.getCharge() != B.getCharge()){
// charge differs and dz == 0: max. distance
return DBL_MAX;
}else{
// charge equal: normal distance
double rt = (A.getRt()-B.getRt());
double mz = (A.getMz()-B.getMz());
return sqrt(rt*rt/(drt*drt) + mz*mz/(dmz*dmz));
}
}else{
// return normal distance
double rt = (A.getRt()-B.getRt());
double mz = (A.getMz()-B.getMz());
double z = A.getCharge() - B.getCharge();
return sqrt(rt*rt/(drt*drt) + mz*mz/(dmz*dmz) + z*z/(dz*dz));
}
}
