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);