(Repeat ... forgot to cc the list on the first try.)
On Tue, Apr 9, 2013 at 1:20 PM, Roy <ambrish....@gmail.com> wrote:
> Hi,
>
> I want to access the coordinate for a group of atoms that I have searched
> using SMARTS pattern. I store the atom indexes (atomno=atom->GetIdx(); ) in
> std::vector< std::vector<int> > groups;
> Now I want to access the coordinate information of atoms in these groups
> for
> different conformations. Given that I have internal atom indexes stored in
> this vector, how can I get back the coordinate information. One way is to
> loop through all the atoms in the molecule and then match the atom index
> but
> I want to know if there is a better of doing this.
>
>
OBAtom *atom = mol.GetAtom(idx);
x = atom.x();
y = atom.y();
z = atom.z();
Here is the API page for the OBMol object. You can google for obatom,
obmol, obbond, etc. to quickly find these pages.
Craig
>
> Thanks for the suggestions.
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/Coordinates-for-atoms-using-their-internal-atom-index-tp4656164.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
>
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