Hi,<div><br></div><div>In general, I use a 'map_to_asu' whenever possible, this avoids some problems you illustrate, but isn't elegant.</div><div><br></div><div>P</div><div><br></div><div><br></div><div><br></div>
<div> <br><br><div class="gmail_quote">On Thu, Jul 12, 2012 at 8:37 AM, Luc Bourhis <span dir="ltr"><<a href="mailto:luc_j_bourhis@mac.com" target="_blank">luc_j_bourhis@mac.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">Hi Jan,<div class="im"><br><div><br><blockquote type="cite"><span style="border-collapse:separate;font-family:'Lucida Sans';font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium">As you can see the index (0, 1, 2) is added with zero amplitude where instead<span> </span><br>
the index (1, 0, 2) should be renamed to (0, 1, 2) as those two are<span> </span><br>symmetrically equivalent for any tetragonal spacegroup (like P4). So to me it<span> </span><br>looks like the complete_array method does not honor symmetrically equivalent<span> </span><br>
indices at all, where it should imho. What do you think on this issue?<br></span></blockquote></div><br></div><div>Considering the current implementation of method complete_array, it seems to me that the problem lies in method complete_set of class miller.set, that replaces (1, 0, 2) with (0, 1, 2) in your example for no particularly good reason I can see. The implementation of complete_array clearly assumes that complete_set should not do that. But then, the way complete_set is implemented, such surprises are bound to happen. A more involved algorithm is necessary there.</div>
<div><br></div><div>I put that on the todo list.</div><div><br></div><div>Best wishes,</div><div><br></div><div>Luc Bourhis</div><div><br></div></div><br>_______________________________________________<br>
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