From 62347bc3caede73dc4a0af2dadb15db4783c2f38 Mon Sep 17 00:00:00 2001 From: Rishi Bedi Date: Fri, 11 Aug 2017 15:47:57 -0700 Subject: [PATCH] Divide ligand's VDW radii by voxelspacing --- disvis/disvis.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/disvis/disvis.py b/disvis/disvis.py index dfe39f2..ca30d41 100644 --- a/disvis/disvis.py +++ b/disvis/disvis.py @@ -136,7 +136,7 @@ def _initialize(self): # Set ligand center to the origin of the grid and calculate the core # shape. The coordinates are wrapped around in the density. self._lgridcoor = (self.ligand.coor - self.ligand.center) / self.voxelspacing - radii = self.ligand.vdw_radius + radii = self.ligand.vdw_radius / self.voxelspacing self._lcore = np.zeros(self._shape, dtype=np.float64) dilate_points(self._lgridcoor, radii, self._lcore)