<br />
<b>Warning</b>:  Trying to access array offset on value of type null in <b>/home/site/wwwroot/lib/plugins/move/action/rename.php</b> on line <b>42</b><br />
<br />
<b>Warning</b>:  Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in <b>/home/site/wwwroot/inc/Action/Export.php</b> on line <b>106</b><br />
<br />
<b>Warning</b>:  Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in <b>/home/site/wwwroot/inc/Action/Export.php</b> on line <b>106</b><br />
<br />
<b>Warning</b>:  Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in <b>/home/site/wwwroot/inc/Action/Export.php</b> on line <b>106</b><br />
====== Write_atoms_adps ======

Description: write atoms .inp file with adps

Contributed by: John Evans

<code topas>macro write_atoms_adp(file)
{
out file 'append'
Out_String("\nTITL output from topas")
Out(Get(sp_grp_char), "\nSPGP %s")
Out(Get(a), "\nCELL  %f")
Out(Get(b), "  %f")
Out(Get(c), "  %f")
Out(Get(al), " %f")
Out(Get(be), "  %f")
Out(Get(ga), " %f")
Out_String("\nFIELDS LAB COO TFU")
         atom_out file append
            load out_record out_fmt out_eqn
            {
               "\n%-7s" = Get_From_String(Get(current_atom), site);
               " %9.5f" = Get_From_String(Get(current_atom), x);
               " %9.5f" = Get_From_String(Get(current_atom), y);
               " %9.5f" = Get_From_String(Get(current_atom), z);
'               " %9.5f" = Get_From_String(Get(current_atom), occ);'
               " \n%9.5f" = Get_From_String(Get(current_atom), u11);
               " %9.5f" = Get_From_String(Get(current_atom), u22);
               " %9.5f" = Get_From_String(Get(current_atom), u33);
               " %9.5f" = Get_From_String(Get(current_atom), u12);
               " %9.5f" = Get_From_String(Get(current_atom), u13);
               " %9.5f" = Get_From_String(Get(current_atom), u23);
            }
}
</code>