<div dir="ltr"><div class="gmail_default" style="font-family:monospace,monospace;font-size:small"><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1">Hi (Pavel),</span></p><p class="gmail-m_9034179419861506921gmail-p1">I have a dataset (P31) which I am processing with the pairwise combinations of reindexing operators (4 incl. no reindexing therefore h,k,l) and twin laws (4 incl. no twinning as h,k,l). While some of these combinations are fine during refinement (Vers 1.11.1), for some combinations I get the following error, which ultimately kills the refinement. Thanks in advance and apologies if I am missing something stupid.</p><p class="gmail-m_9034179419861506921gmail-p1">Incidentally, a different dataset seems to tolerate all combinations. </p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"><b>approx_equal eps: 1e-05</b></span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"><b>approx_equal multiplier: 10000000000.0</b></span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"><b>0.512707954357 approx_equal ERROR</b></span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"><b>0.514972857238 approx_equal ERROR</b></span></p><p class="gmail-m_9034179419861506921gmail-p2"><span class="gmail-m_9034179419861506921gmail-s1"></span><br></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1">Traceback (most recent call last):</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/build/../modules/phenix/<wbr>phenix/command_line/refine.py"<wbr>, line 11, in <module></span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> command_line.run(command_name=<wbr>"phenix.refine", args=sys.argv[1:])</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/phenix/phenix/<wbr>refinement/command_line.py", line 154, in run</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> call_back_handler=call_back_<wbr>handler)</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/phenix/phenix/<wbr>refinement/driver.py", line 1529, in run</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> call_back_handler = call_back_handler).result</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/phenix/phenix/<wbr>refinement/strategies.py", line 121, in __init__</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> log = log)</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/phenix/phenix/<wbr>refinement/fmodels.py", line 159, in run</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> fmodel.update_solvent_and_<wbr>scale(initialise=True)</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/cctbx_project/<wbr>mmtbx/twinning/twin_f_model.<wbr>py", line 797, in update_solvent_and_scale</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> params=params, log=log, apply_back_trace=apply_back_<wbr>trace)</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/cctbx_project/<wbr>mmtbx/f_model/f_model.py", line 1457, in update_all_scales</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> params = params, log = log, refine_hd_scattering=refine_<wbr>hd_scattering)</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/cctbx_project/<wbr>mmtbx/bulk_solvent/f_model_<wbr>all_scales.py", line 38, in __init__</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> refine_hd_scattering = refine_hd_scattering, log = log)</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/cctbx_project/<wbr>mmtbx/bulk_solvent/f_model_<wbr>all_scales.py", line 61, in compute</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> refine_hd_scattering = refine_hd_scattering)</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"> File "/Applications/phenix-1.11.1-<wbr>2575/modules/cctbx_project/<wbr>mmtbx/bulk_solvent/f_model_<wbr>all_scales.py", line 329, in update_solvent_and_scale_twin</span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"><b> assert approx_equal(self.r_all(), o_kbu_sol.r(), 1.e-5)</b></span></p><p class="gmail-m_9034179419861506921gmail-p1"><span class="gmail-m_9034179419861506921gmail-s1"><b>AssertionError</b></span></p></div><div><br></div>
</div>