(Repeat ... forgot to cc the list on the first try.)
On Tue, Apr 9, 2013 at 1:20 PM, Roy 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 > groups;
>
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 > groups;
Now I want to access the coordinate information of atoms in these groups for
different conformations. Given t
