ocladock merge requestshttps://git.esa.informatik.tu-darmstadt.de/docking/ocladock/-/merge_requests2017-11-11T19:50:47Zhttps://git.esa.informatik.tu-darmstadt.de/docking/ocladock/-/merge_requests/1Fix torsion read-operation (issue #8)2017-11-11T19:50:47ZLeonardo SolisFix 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_...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[][]`.Leonardo SolisLeonardo Solis