inaccessible pocket blocking is now optional with block_inaccessible_pockets flag.
return the number of segments that were blocked during the procedure instead of just true or false, since different subsets of inaccessible pockets can be blocked for different gases, this is more informative.
@Surluson you can now speed up your Henry coef calcs to avoid going through the computations that will end up with a huge energy via not blocking pockets but still using an accessibility grid in henry insertions:
n_pts = required_pts(framework.box, 0.1) # make sure grid resolution is fine, 0.1 A spacing
energy_tol = 15.0 * temperature # block only at really high energy
accessibility_grid, nb_segments_blocked, porosity = compute_accessibility_grid(
framework, probe_molecule, forcefield, n_pts=n_pts, energy_tol=energy_tol, verbose=false,
block_inaccessible_pockets=false, energy_units=:K)
henry_coefficient(..., accessibility_grid=accessibility_grid)
in
compute_accessibility_grid():block_inaccessible_pocketsflag.trueorfalse, since different subsets of inaccessible pockets can be blocked for different gases, this is more informative.@Surluson you can now speed up your Henry coef calcs to avoid going through the computations that will end up with a huge energy via not blocking pockets but still using an accessibility grid in henry insertions: