<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hi,<div><br><div><div>On 11 Nov 2013, at 05:12, David van der Spoel <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</div><blockquote type="cite"><div style="font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><br>Another drawback with a monster XML file is that it would move us away<span class="Apple-converted-space"> </span><br>from modularity again: having sfactor reading and writing completely<span class="Apple-converted-space"> </span><br>modular encapsulated in the waxsdebye module also means that if I break<span class="Apple-converted-space"> </span><br>that code everything else will not be affected. </div></blockquote><div><br></div><div>Ah, although I haven’t tried it yet, but I _think_ that’s going to be the beauty. Since it is a separate namespace, we can make the structurefactor module entirely responsible for reading and writing that part of the file!</div><div><br></div><div>XML now also supports includes, so in most cases we would not use a single file, but just like now have a number of files in the present (or library) directory that are read when the components need them. These files will not even be aware of the higest-level Gromacs namespace - we only use that in the case where you absolutely want to merge all data into a single file (which will be rare, at least for now, although it would be great for archival storage).</div><div><br></div><div>So, for structure factors we would only need to decide:</div><div><br></div><div>1) We probably don’t want a completely separate namespace just for structure factors, so we should invent a reasonable name and internal layout for a namespace that deals with chemical data (or whatever we call it).</div><div><br></div><div>2) To avoid shooting ourselves in the foot, it is probably a good idea to have a reasonably good idea where we see this namespace fitting in relative to all others. If nothing else, this might help with naming…</div><div><br></div><div>Cheers,</div><div><br></div><div>Erik</div><div><br></div></div></div></body></html>