Hi,
I’m trying to
write a pdb file by using OBMol, OBAtom,... class in c++.
I only have a
problem to define the name of the atoms. I need to choice myself
there names.
For this I use
SetType of OBAtom :
OBAtom *Atom;
Atom→SetType(NewName[i]);
// NewName[i] is a string
The command
Atom→GetType() works well and return the good name but nothing is
written in the pdb file at the place of atom name ( column 3 ). Thus
I think that SetType is not the attribute used to put the name of
the atom in the pdb format.
How does work the
attribution of the atom name in the pdb format? What should I do to
provide the name of the atom and write well the column 3 of the pdb
file ?
Greetings, Ivan
OBMol mol;
OBFormat
*format;
OBConversion
conv;
conv.SetOutFormat("pdb");
mol.BeginModify()
for (int
i=0;i<ResiduIndex.size();i++)
{
item=i;
if (
std::find(atom.begin(), atom.end(), item) != atom.end() )
{
}
else
{
OBAtom
*Atom;
OBResidue
*Residu;
Residu=mol.NewResidue();
Atom=mol.NewAtom();
atom.push_back(i);
countAtom++;
countResidu++;
Atom->SetResidue(Residu);
Atom->SetType(NewName[i]);
Residu->SetName(AtomInResidu[i]);
Residu->SetNum(countResidu);
Atom->SetVector(coord[stepInitial][i][0],coord[stepInitial][i][1],coord[stepInitial][i][2]);
cout <<
Atom->GetIdx() << " " << Atom->GetType()
<< " " << Residu->GetName() << "
" << Residu->GetIdx() << " " <<
Atom->GetVector() << endl ;
}
mol.EndModify();
conv.Write(&mol,&monFlux);
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