Reply To: (1) Score pose, (2) move atom, (3) score pose

[Anonymous]

It looks like the set_xyz method is the way to go…


void
Conformation::set_xyz(
AtomID const & id,
PointPosition const & position
)
{
// update atomtree coords
if ( !atom_tree_.empty() ) atom_tree_.set_xyz( id, position );

// update residue coords
residues_[ id.rsd() ]->set_xyz( id.atomno(), position );

// notify scoring
set_xyz_moved( id );
}