<div dir="ltr">Yes, but then you loose the symmetry info. It is typically better to ensure your reflections are all in the asymmetric the program uses. <div><br></div><div>use a </div><div><br></div><div>.map_to_asu()</div><div><br></div><div>on any set of miller indices you read in to make sure you are in the right part of the ASU.</div><div><br></div><div>A map to ASU will generate the right indices you need, but the associated epsilons, phase restrictions and reflection types (centric, acentric) will be meaningless. </div><div>If you don't need those, it could be ok</div><div> </div><div>P</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Dec 5, 2017 at 4:48 PM, Haiguang Liu <span dir="ltr"><<a href="mailto:haiguang.liu@gmail.com" target="_blank">haiguang.liu@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Peter,<div><br></div><div>Will the command ms.expand_to_P1() do the trick to generate all symmetry peaks?</div><div><br></div><div>Best,</div><div>Haiguang</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Dec 6, 2017 at 2:13 AM, Peter Zwart <span dir="ltr"><<a href="mailto:PHZwart@lbl.gov" target="_blank">PHZwart@lbl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi Xuanxuan,</div><div><br></div><div>This:</div><div><br></div><div><br></div><div>from cctbx import miller<br></div><div>import cctbx</div><div>from cctbx import crystal</div><span><div><br></div><div>ms = miller.build_set(</div><div> crystal_symmetry=crystal.symme<wbr>try(</div><div> space_group_symbol='Fd-3m',</div><div> unit_cell=(5.4307,5.4307,5.430<wbr>7,90.00,90.0,90.00)),</div><div> anomalous_flag=False,</div><div> d_min=0.4)</div><div><br></div></span><div>for hkl in ms.indices():</div><div> print hkl</div><div><br></div><div>gives:</div><div><br></div><div><div>(0, 2, 2)</div><div>.</div><div>.</div><div>.</div><div>(1, 3, 3)<br></div><div><br></div><div>etc</div></div><div><br></div><div>2,2,0 is related by symmetry to 0,2,2</div><div><br></div><div>HTH-P</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_396535623471863590h5">On 5 December 2017 at 01:01, 李选选 <span dir="ltr"><<a href="mailto:lixx11@csrc.ac.cn" target="_blank">lixx11@csrc.ac.cn</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_396535623471863590h5"><div style="word-wrap:break-word"><div><blockquote type="cite"><br><div><div style="word-wrap:break-word">Dear cctbx developers,<div><br></div><div>I’m Xuanxuan, and I’m using cctbx to develop a crystallography-related algorithm. Recently, I found there is something wrong when I use miller package to generate miller indices for given space group and unit cell parameters. Maybe it’s my mistake, or it’s a bug.</div><div><br></div><div>Here are some details. I just use the following code to generate a list of miller indices for a Fd-3m crystal.</div><div><br></div><div><div>ms = miller.build_set(</div><div> crystal_symmetry=crystal.symme<wbr>try(</div><div> space_group_symbol='Fd-3m',</div><div> unit_cell=(5.4307,5.4307,5.430<wbr>7,90.00,90.0,90.00)),</div><div> anomalous_flag=False,</div><div> d_min=0.4)</div></div><div><br></div><div>And I found some reflections are missing, like 220, 311, which should exist according to the reflection conditions listed in this page <a href="http://img.chem.ucl.ac.uk/sgp/large/227az2.htm" target="_blank">http://img.chem.ucl.ac.uk<wbr>/sgp/large/227az2.htm</a>. </div><div><br></div><div>Looking forward to your response.</div><div><br></div><div>Thanks,</div><div>Xuanxuan</div></div></div></blockquote></div><br></div><br></div></div>______________________________<wbr>_________________<br>
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