From 9ca98682274255d421bd56c27b1299a577c55029 Mon Sep 17 00:00:00 2001
From: dadaoqiuzhi <56991198+dadaoqiuzhi@users.noreply.github.com>
Date: Fri, 15 Oct 2021 22:23:15 +0800
Subject: [PATCH] Update xyz_arc_filemaker_speedupMOLE.m

debug
---
 lammpstrj2xyz_car_mdf_arc/xyz_arc_filemaker_speedupMOLE.m | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/lammpstrj2xyz_car_mdf_arc/xyz_arc_filemaker_speedupMOLE.m b/lammpstrj2xyz_car_mdf_arc/xyz_arc_filemaker_speedupMOLE.m
index 76e12cf..cf83ff8 100644
--- a/lammpstrj2xyz_car_mdf_arc/xyz_arc_filemaker_speedupMOLE.m
+++ b/lammpstrj2xyz_car_mdf_arc/xyz_arc_filemaker_speedupMOLE.m
@@ -381,8 +381,12 @@
         elseif ii>1
             fprintf(fid,'\n%d\n%s %s',atomnum,title,date);
         end
+        if strcmpi(BOXsize,'y')
+            PBCa=boxsize(1,2)-boxsize(1,1);
+            PBCb=boxsize(2,2)-boxsize(2,1);
+            PBCc=boxsize(3,2)-boxsize(3,1);
+        end
     elseif formatout==2
-
         if strcmp(PBCchoi,'ON')
             PBC='PBC=ON';
             PBCa=boxsize(1,2)-boxsize(1,1);