Update xyz_arc_filemaker_speedupMOLE.m

debug
dadaoqiuzhi · Oct 15, 2021 · 9ca9868 · 9ca9868
1 parent fcac1bb
commit 9ca9868
Showing 1 changed file with 5 additions and 1 deletion.
diff --git 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);