From 162868f13c5aa8b314634b0a89bbc8851a6f508c Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 30 Jul 2021 10:01:20 -0600 Subject: [PATCH] Readded r=0 check --- src/ML-SNAP/compute_sna_grid.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp index 0b0c0674e4..62778a9e83 100644 --- a/src/ML-SNAP/compute_sna_grid.cpp +++ b/src/ML-SNAP/compute_sna_grid.cpp @@ -269,7 +269,7 @@ void ComputeSNAGrid::compute_array() int jelem = 0; if (chemflag) jelem = map[jtype]; - if (rsq < cutsq[jtype][jtype]) { + if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz;