From 3d9641566fd10707b776982675708b65fa923cef Mon Sep 17 00:00:00 2001 From: y1zhou Date: Fri, 16 Aug 2024 13:25:45 +0800 Subject: [PATCH] fix(contacts): wrong theta angle for pi-pi interactions --- src/interactions/aromatic.rs | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/interactions/aromatic.rs b/src/interactions/aromatic.rs index ff835ec..8cf12e0 100644 --- a/src/interactions/aromatic.rs +++ b/src/interactions/aromatic.rs @@ -27,12 +27,12 @@ pub fn find_cation_pi(ring: &Ring, entity: &AtomConformerResidueChainModel) -> O } } -/// Identify pi-pi interactions using the classification by [Chakrabarti and Bhattacharyya (2007)](https://doi.org/10.1016/j.pbiomolbio.2007.03.016). +/// Identify pi-pi interactions using the classification by [Chakrabarti and Bhattacharyya (2007)](https://doi.org/10.1016/j.pbiomolbio.2007.03.016), Fig. 11. pub fn find_pi_pi(ring1: &Ring, ring2: &Ring) -> Option { let angle_vec = ring1.center - ring2.center; let dist = (angle_vec).norm(); if dist <= PI_PI_DIST_THRESHOLD { - let theta = point_ring_angle(ring1, &angle_vec); + let theta = point_ring_angle(ring1, &ring2.center); let dihedral = ring_ring_angle(ring1, ring2); match dihedral {