void Result::add(const String& lig_conf_id_in, const String& lig_conf_id_out, int scoringmethod, double energy, const String& rec_conf_id) { ResultData rd; rd.setEnergy(energy); rd.setScoringMethod(scoringmethod); rd.setLigandConformationId(lig_conf_id_out); rd.setReceptorConformationId(rec_conf_id); add(lig_conf_id_in, rd); }
void Result::add(Conformation* lig_conf_in, Conformation* lig_conf_out, int scoringmethod, double energy, Conformation* rec_conf) { ResultData rd; rd.setEnergy(energy); rd.setScoringMethod(scoringmethod); rd.setLigandConformation(lig_conf_out); rd.setReceptorConformation(rec_conf); add(lig_conf_in, rd); }