From 3b5dfb0a054dc38f062ce1cab8e42ff17b7b2ca9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 Jan 2025 20:16:26 -0500 Subject: [PATCH] properly unwrap positions --- src/MISC/fix_imd.cpp | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp index 4fc0af2a4d..6efc16afeb 100644 --- a/src/MISC/fix_imd.cpp +++ b/src/MISC/fix_imd.cpp @@ -1667,15 +1667,14 @@ void FixIMD::handle_output_v3() { if (domain->triclinic) { buf[idx].tag = tag[i]; - buf[idx].x = x[i][0]; + ix * xprd + iy * xy + iz * xz; - buf[idx].y = x[i][1]; + iy * yprd + iz * yz; - buf[idx].z = x[i][2]; + iz * zprd; buf[idx].x = x[i][0] + ix * xprd + iy * xy + iz * xz; + buf[idx].y = x[i][1] + iy * yprd + iz * yz; + buf[idx].z = x[i][2] + iz * zprd; } else { buf[idx].tag = tag[i]; - buf[idx].x = x[i][0]; + ix * xprd; - buf[idx].y = x[i][1]; + iy * yprd; - buf[idx].z = x[i][2]; + iz * zprd; + buf[idx].x = x[i][0] + ix * xprd; + buf[idx].y = x[i][1] + iy * yprd; + buf[idx].z = x[i][2] + iz * zprd; } ++idx; }