I understand the idea behind this is to, given some residue selections, 1) define a plane between them, 2) draw a grid of shape beads around the geometric center of the selection that is perpendicular to this plane and 3) orient this plane at the global z-axis
Also considering the way haddock works, I assume the shape beads needs to be centered at the origin because If everything is centered at the origin then the z-coordinates of the shape will be +/-, then we just use CNS's attr z gt syntax, right?
Other considerations;
The dimensions of the bead grid (5x5, 10x10, etc) is an argument - wouldn't it be better if it was automatically determined based on the radius of gyration? > After discussing with @VGPReys it's best indeed if we keep these as a parameter, since all sorts of dynamic assignment might incur in underestimation
Should these beads be a grid or circular? > Same here, best to be a grid to avoid undersampling
I understand the idea behind this is to, given some residue selections, 1) define a plane between them, 2) draw a grid of shape beads around the geometric center of the selection that is perpendicular to this plane and 3) orient this plane at the global z-axis
Also considering the way haddock works, I assume the shape beads needs to be centered at the origin because If everything is centered at the origin then the z-coordinates of the shape will be +/-, then we just use CNS's
attr z gtsyntax, right?Other considerations;