C++ OBBond::IsAromatic方法代码示例

void fingerprint2::getFragments(vector<int> levels, vector<int> curfrag,
					int level, OBAtom* patom, OBBond* pbond)
{
	//Recursive routine to analyse schemical structure and populate fragset and ringset
	//Hydrogens,charges(except dative bonds), spinMultiplicity ignored
	const int Max_Fragment_Size = 7;
	int bo=0;
	if(pbond)
	{
		bo = pbond->IsAromatic() ? 5 : pbond->GetBO();

//		OBAtom* pprevat = pbond->GetNbrAtom(patom);
//		if(patom->GetFormalCharge() && (patom->GetFormalCharge() == -pprevat->GetFormalCharge()))
//			++bo; //coordinate (dative) bond eg C[N+]([O-])=O is seen as CN(=O)=O
	}
	curfrag.push_back(bo);
	curfrag.push_back(patom->GetAtomicNum());
	levels[patom->GetIdx()-1] = level;

	vector<OBEdgeBase*>::iterator itr;
	OBBond *pnewbond;
//	PrintFpt(curfrag,(int)patom);
	for (pnewbond = patom->BeginBond(itr);pnewbond;pnewbond = patom->NextBond(itr))
	{
		if(pnewbond==pbond) continue; //don't retrace steps
		OBAtom* pnxtat = pnewbond->GetNbrAtom(patom);
		if(pnxtat->GetAtomicNum() == OBElements::Hydrogen) continue;

		int atlevel = levels[pnxtat->GetIdx()-1];
		if(atlevel) //ring
		{
			if(atlevel==1)
			{
				//If complete ring (last bond is back to starting atom) add bond at front
				//and save in ringset
				curfrag[0] = pnewbond->IsAromatic() ? 5 : pnewbond->GetBO();
				ringset.insert(curfrag);
 				curfrag[0] = 0;
			}
		}
		else //no ring
		{
			if(level<Max_Fragment_Size)
			{
//				TRACE("level=%d size=%d %p frag[0]=%p\n",level, curfrag.size(),&curfrag, &(curfrag[0]));
				//Do the next atom; levels, curfrag are passed by value and hence copied
				getFragments(levels, curfrag, level+1, pnxtat, pnewbond);
			}
		}
	}

	//do not save C,N,O single atom fragments
	if(curfrag[0]==0 &&
		(level>1 || patom->GetAtomicNum()>8  || patom->GetAtomicNum()<6))
	{
		fragset.insert(curfrag); //curfrag ignored if an identical fragment already present
//		PrintFpt(curfrag,level);
	}
}

//.........这里部分代码省略.........
    OBPairData *dp = (OBPairData*)mol.GetData("PartialCharges");
    if (dp != NULL) {
        // Tripos spec says:
        // NO_CHARGES, DEL_RE, GASTEIGER, GAST_HUCK, HUCKEL, PULLMAN, 
        // GAUSS80_CHARGES, AMPAC_CHARGES, MULLIKEN_CHARGES, DICT_ CHARGES,
        // MMFF94_CHARGES, USER_CHARGES
      if (dp->GetValue() == "Mulliken")
        ofs << "MULLIKEN_CHARGES" << endl;
      else // should pick from the Tripos types
        ofs << "GASTEIGER" << endl;
    }
    else { // No idea what these charges are... all our code sets "PartialCharges"
        ofs << "GASTEIGER" << endl;
    }

    ofs << "Energy = " << mol.GetEnergy() << endl;

    if (mol.HasData(OBGenericDataType::CommentData))
      {
        OBCommentData *cd = (OBCommentData*)mol.GetData(OBGenericDataType::CommentData);
        ofs << cd->GetData();
      }

    ofs << endl;
    ofs << "@<TRIPOS>ATOM" << endl;

    OBAtom *atom;
    OBResidue *res;

    vector<OBAtom*>::iterator i;
    vector<int> labelcount;
    labelcount.resize( etab.GetNumberOfElements() );

    ttab.SetFromType("INT");
    ttab.SetToType("SYB");

    for (atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
      {

        //
        //  Use sequentially numbered atom names if no residues
        //

        snprintf(label,BUFF_SIZE, "%s%d",
                 etab.GetSymbol(atom->GetAtomicNum()),
                 ++labelcount[atom->GetAtomicNum()]);
        strcpy(rlabel,"<1>");
        strcpy(rnum,"1");

        str = atom->GetType();
        ttab.Translate(str1,str);

        //
        //  Use original atom names if there are residues
        //

        if (!ligandsOnly && (res = atom->GetResidue()) )
          {
            // use original atom names defined by residue
            snprintf(label,BUFF_SIZE,"%s",(char*)res->GetAtomID(atom).c_str());
            // make sure that residue name includes its number
            snprintf(rlabel,BUFF_SIZE,"%s%d",res->GetName().c_str(), res->GetNum());
            snprintf(rnum,BUFF_SIZE,"%d",res->GetNum());
          }

        snprintf(buffer,BUFF_SIZE,"%7d%1s%-6s%12.4f%10.4f%10.4f%1s%-5s%4s%1s %-8s%10.4f",
                 atom->GetIdx(),"",label,
                 atom->GetX(),atom->GetY(),atom->GetZ(),
                 "",str1.c_str(),
                 rnum,"",rlabel,
                 atom->GetPartialCharge());
        ofs << buffer << endl;
      }

    ofs << "@<TRIPOS>BOND" << endl;
    OBBond *bond;
    vector<OBBond*>::iterator j;
    OBSmartsPattern pat;
    string s1, s2;
    for (bond = mol.BeginBond(j);bond;bond = mol.NextBond(j))
      {
        s1 = bond->GetBeginAtom()->GetType();
        s2 = bond->GetEndAtom()->GetType();
        if (bond->IsAromatic() || s1 == "O.co2" || s2 == "O.co2") 
          strcpy(label,"ar");
        else if (bond->IsAmide())
          strcpy(label,"am");
        else
          snprintf(label,BUFF_SIZE,"%d",bond->GetBO());

        snprintf(buffer, BUFF_SIZE,"%6d%6d%6d%3s%2s",
                 bond->GetIdx()+1,bond->GetBeginAtomIdx(),bond->GetEndAtomIdx(),
                 "",label);
        ofs << buffer << endl;
      }
    // NO trailing blank line (PR#1868929).
    //    ofs << endl;

    return(true);
  }

  bool HINFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv)
  {
    OBMol* pmol = dynamic_cast<OBMol*>(pOb);
    if(pmol==NULL)
      return false;

    //Define some references so we can use the old parameter names
    ostream &ofs = *pConv->GetOutStream();
    OBMol &mol = *pmol;

    unsigned int i, file_num = 1;
    string str,str1;
    char buffer[BUFF_SIZE];
    OBAtom *atom;
    OBBond *bond;
    vector<OBBond*>::iterator j;
    char bond_char;

    // make sure to escape titles in double quotes
    // PR#1501694
    ofs << "mol " << file_num << " \"" << mol.GetTitle() << "\"\n";

    for(i = 1;i <= mol.NumAtoms(); i++)
      {
        atom = mol.GetAtom(i);
        snprintf(buffer, BUFF_SIZE, "atom %d - %-3s **  - %8.5f %8.5f  %8.5f  %8.5f %d ",
                i,
                etab.GetSymbol(atom->GetAtomicNum()),
                atom->GetPartialCharge(),
                atom->GetX(),
                atom->GetY(),
                atom->GetZ(),
                atom->GetValence());
        ofs << buffer;
        for (bond = atom->BeginBond(j); bond; bond = atom->NextBond(j))
          {
            switch(bond->GetBO())
              {
              case 1 :
                bond_char = 's';
                break;
              case 2 :
                bond_char = 'd';
                break;
              case 3 :
                bond_char = 't';
                break;
              case 5 :
                bond_char = 'a';
                break;
              default:
                bond_char = 's';
                break;
              }
            if (bond->IsAromatic())
              bond_char = 'a';

            snprintf(buffer,BUFF_SIZE, "%d %c ", (bond->GetNbrAtom(atom))->GetIdx(), bond_char);
            ofs << buffer;
          }
        ofs << endl;
      }
    ofs << "endmol " << file_num << endl;
    return(true);
  }