about rotamers and atoms
|Opened on:||Tuesday, December 30, 2014 - 12:08|
|Last modified:||Tuesday, December 30, 2014 - 15:40|
It will help if the order of rotamers is fix to positions of sidechain. On this way we can check good/bad rotamers, and discard bad positions. Now the last rotamer is always (or almost ?) the last best position. at different times the same rot specifies different positions.
As not always there are the same number of rotamers, I think we can have the max positions, and function SetRotamer returns boolean to tell us if that position is possible.
Also, it's a problem that GetAtomCount gives different numbers depending of it has bonds.