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<br><div><div>On 12 Oct 2008, at 00:01, ilya wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><span class="Apple-style-span" style="-webkit-text-stroke-width: -1; ">OK... may be it's stupid viewers (accelrys!!!) because they don't know</span></p></blockquote></div><div><blockquote type="cite"> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">about symbol field, but it would be nice to correct this for fast</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">viewing (and make it more std complaint).</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">The easy solution it just print everything left aligned (although it's</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">not strict standard complaint, most viewers understand it)</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">The second solution is to parse the name (in case input specified not</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">in pdb) and print according to the std, but maybe it's complex and</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">redundant.</font></p> </blockquote></div><br><div>you're right.. we don't fully map the standard in writing the PDB.</div><div>Regarding the issue you mentioned, I think that left justify everything is the way to go. In fact: </div><div>1) input names may not necessarily reflect the standard i.e. the first two </div><div>characters may not be necessarily connected to the element symbol..</div><div>that's a quite common practice..</div><div>2) it's only about dumping of PDB and more than worry on accelrys I'm worried</div><div>about what the other viewers like VMD, molekel or molden do. It does not make any</div><div>sense to spend too much time just to make accelrys happy.</div><div><br class="webkit-block-placeholder"></div><div>Anyway, field 13:16 is now left justified (in CVS).</div><div>in case it should not solve the issue, since they ask you quite a consistent </div><div>amount of money for their products I suggest you to fill in a customer complain.</div><div>Maybe they will discover the existence of the field in the column 77-78 ;-)</div><div><br class="webkit-block-placeholder"></div><div>Teo</div></body></html>