Deall all:<br><br>I have a question about xray and neutron joint refinement.<br>
<br>When I start phenix joint refinement like this, phenix gave the wrong message:<br>phenix.refine dhfr-mtx-rt-xray.hkl neutron_data.file_name=<div id=":wb" class="ArwC7c ckChnd">newdhfr_un_change.hkl xn_easy_080326a.pdb input.xray_data.labels=FOBSx input.neutron_data.labels=FOBSn xray_data.r_free_flags.generate=True neutron_data.r_free_flags.generate=True refine_default.params<br>
<br>===================== joint neutron/xray refinement start =====================<br><br>Traceback (most recent call last):<br> call_back_after_monitor_collect=call_back_after_monitor_collect)<br>
File "/usr/local/phenix-1.3-rc4/phenix/phenix/refinement/driver.py", line 1031, in run<br> call_back_after_monitor_collect = call_back_after_monitor_collect)<br> File "/usr/local/phenix-1.3-rc4/phenix/phenix/refinement/strategies.py", line 184, in refinement_machine<br>
<b><span style="background-color: rgb(255, 255, 102);"> assert not neutron_refinement</span><br style="background-color: rgb(255, 255, 102);"><span style="background-color: rgb(255, 255, 102);">AssertionError</span></b><br>
<br><div class="gmail_quote">I guess in my default parameters, something is wrong, particularly the bold word I highlighted. But I do not know how to fix. Does any one have a clue?\<br>Thanks and Happy New Year!<br><br>main {<br>
bulk_solvent_and_scale = True<br> simulated_annealing = False<br> ordered_solvent = False<br> ncs = False<br> ias = False<br> number_of_macro_cycles = 3<br> max_number_of_iterations = 25<br> use_form_factor_weights = False<br>
tan_u_iso = False<br> use_convergence_test = False<br> target = *ml mlhl ml_sad ls<br> min_number_of_test_set_reflections_for_max_likelihood_target = 50<br> max_number_of_resolution_bins = 30<br> reference_xray_structure = None<br>
use_experimental_phases = None<br> compute_optimal_errors = False<br> random_seed = 2679941<br> <b style="color: rgb(255, 0, 0);">scattering_table = wk1995 it1992 *n_gaussian neutron</b><br> use_normalized_geometry_target = True<br>
target_weights_only = False<br> use_f_model_scaled = False<br> max_d_min = 0.25<br> fake_f_obs = False<br><br><br><div><div><br></div></div></div></div><br clear="all"><br>-- <br>Qun Wan<br>Department of Pharmacology, Case Western Reserve University<br>
10900 Euclid Avenue, Cleveland, OH 44106<br>email: <a href="mailto:qunwan1@gmail.com">qunwan1@gmail.com</a><br>lab phone: 216-368-3337<br>