Fix torsion read-operation (issue #8)
Energy values reported by Diogo (Scripps) using OCLADock ( -6 Kcal/mol) diverge far from those obtained using AutoDock4 (-14 Kcal/mol) in these cases (2vaa
- 32 torsions, 2er7
- 32 torsions).
In ./host/src/processligand.cpp
(get_liganddata()
) the torsion-read operation was not performed correctly. Therefore one or two torsions per complex were missed: check values of atom_rotbonds_temp[][]
to visualize this bug.
Enable the printing statements added to see the corrected values of atom_rotbonds_temp[][]
.