void Result::add(String lig_conf_id_in, ResultData &rd)
{
if ( input_conformations_map_.has(lig_conf_id_in)
&& result_output_data_.has(rd.getLigandConformationId()) )
{
//cout<<"[Warning:] Result object already has data for given pair of input- and output-conformation! Thus, no new data is added!"<<endl;
return;
}
if (!result_data_.has(lig_conf_id_in))
{
input_conformations_.push_back(lig_conf_id_in);
input_conformations_map_.insert(lig_conf_id_in);
result_data_[lig_conf_id_in] = vector<ResultData>();
}
result_data_[lig_conf_id_in].push_back(rd);
result_output_data_[rd.getLigandConformationId()] = rd;
}
String Result::toString(const ResultData &rd)
{
String ret="";
ret += " method: "+ String(rd.getScoringMethod());
ret += " energy: "+ String(rd.getEnergy());
ret += " lig_id: "+ rd.getLigandConformationId();
ret += " rec_id: "+ rd.getReceptorConformationId();
ret += " ";
return ret;
}
HashSet<String> Result::getOutputIds()
{
HashSet<String> ret;
HashMap<String, vector<ResultData> >::Iterator iter = result_data_.begin();
for (; iter != result_data_.end(); iter++)
{
vector<ResultData>::iterator iter2 = (iter->second).begin();
for (; iter2 != (iter->second).end(); iter2++)
{
ResultData rd = *iter2;
ret.insert(rd.getLigandConformationId());
}
}
return ret;
}
