void processResData_ByRotID( const std::string& resName, ContainerType& data, RotamerLibrary& _RotLib )
{
// Sort the data to increase efficiency below
std::stable_sort( data.begin(), data.end(), sortPsi);
std::stable_sort( data.begin(), data.end(), sortPhi);
std::stable_sort( data.begin(), data.end(), sortRotID);
ContainerType subdata;
while( true )
{
if( data.size() > 0 && (subdata.size() == 0 || subdata[0].rotID.compare( data.back().rotID,0,4,0 )) )
{
subdata.push_back( data.back() );
data.erase(data.end()-1); // rob the end, not the start (ContainerType<> perfomance reasons!)
}
else
{
ASSERT( data.size() == (36*36), ParseException, "Assumption error!");
ASSERT( data[0].phi == -180.0 && data[0].psi == -180.0, ParseException, "Wrong phi/psi");
for( size_t j = 1; j < data.size(); j++ )
{
ASSERT( data[j].phi == (-180.0+(j/36)*10) && data[j].psi == (-180.0+(j%36)*10), ParseException, "Wrong phi/psi");
}
processData( resName, subdata, _RotLib, 40.0 ); // 40 degree tollerance delta from data[0]
subdata.clear();
if( data.size() == 0 )
{
return;
}
}
}
}
void IsotopeDistribution::merge(double resolution, double min_prob)
{
// Sort by mass and trim the tails of the container
sortByMass();
trimLeft(min_prob);
trimRight(min_prob);
ContainerType raw = distribution_;
double mass_range = (raw.back().getMZ() - raw.front().getMZ());
UInt output_size = ceil(mass_range / resolution);
if (output_size > distribution_.size())
{
throw Exception::IllegalArgument(__FILE__,
__LINE__,
OPENMS_PRETTY_FUNCTION,
"New Isotope Distribution "
"has more points than the old one.");
}
distribution_.clear();
ContainerType distribution(output_size, Peak1D(0, 0));
double delta = mass_range / output_size;
for (auto& p : raw)
{
UInt index = round((p.getMZ() - raw.front().getMZ())/resolution);
if (index >= distribution.size()) {continue;}
double mass = raw.front().getMZ() + (index * delta);
distribution[index].setMZ(mass);
distribution[index].setIntensity(distribution[index].getIntensity() + p.getIntensity());
}
distribution_ = distribution;
trimIntensities(min_prob);
}
