<html><body><div>Hello Everyone,<br></div><div><br data-mce-bogus="1"></div><div>I am trying to follow the script on the CCTBX website to get the F_obs values for my 3hz7.mtz file.<br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div>my code is as follows:<br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;">from iotbx.reflection_file_reader import any_reflection_file</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;">hkl_file = any_reflection_file('3hz7.mtz')</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;">arrays = hkl_file.as_miller_arrays(merge_equivalents=False)</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;">a = arrays[0]</span></div><div><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;">f_obs = a.f_sq_as_f().map_to_asu()</span></div><div><br data-mce-bogus="1"></div><div>I get this following error:<br data-mce-bogus="1"></div><div><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;">Traceback (most recent call last):</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> File "crystal.py", line 143, in <module></span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> if __name__ == '__main__': main()</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> File "crystal.py", line 140, in main</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> Cls.features('3hz7.mtz')</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> File "crystal.py", line 63, in features</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> f_obs = a.f_sq_as_f().map_to_asu()</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> File "/home/acresearch/Desktop/CCTBX/mc3/envs/tenv/lib/python3.8/site-packages/cctbx/miller/__init__.py", line 2374, in f_sq_as_f</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> result = array(self, converter(self.data()).f)</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;">Boost.Python.ArgumentError: Python argument types in</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> array_f_sq_as_f_xtal_3_7.__init__(array_f_sq_as_f_xtal_3_7, int)</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;">did not match C++ signature:</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> __init__(_object*, scitbx::af::const_ref<double, scitbx::af::trivial_accessor>)</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> __init__(_object*, scitbx::af::const_ref<double, scitbx::af::trivial_accessor>, scitbx::af::const_ref<double, scitbx::af::trivial_accessor>)</span><br><span style="font-size: 13px; font-family: courier new, monospace;" data-mce-style="font-size: 13px; font-family: courier new, monospace;"> __init__(_object*, scitbx::af::const_ref<double, scitbx::af::trivial_accessor>, scitbx::af::const_ref<double, scitbx::af::trivial_accessor>, double)</span><br></div><div><br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div>When I run:<br data-mce-bogus="1"></div><div><span style="font-family: courier new, monospace;" data-mce-style="font-family: courier new, monospace;">print(i_obs.info())</span></div><div>I get:</div><div><span style="font-family: courier new, monospace;" data-mce-style="font-family: courier new, monospace;">3hz7.mtz:FREE</span><br></div><div><br data-mce-bogus="1"></div><div><span style="font-family: courier new, monospace;" data-mce-style="font-family: courier new, monospace;">print(a.observation_type())</span><br data-mce-bogus="1"></div><div>gives:</div><div><span style="font-family: courier new, monospace;" data-mce-style="font-family: courier new, monospace;">None</span><br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div>I repeated this script to many structure from the PDB (all solved by x-rays) yet I get the exact same output for all of them.<br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div class="x-apple-signature">How can I get the F_obs values? Can someone please assist me?<br data-mce-bogus="1"></div><div class="x-apple-signature"><br data-mce-bogus="1"></div><div class="x-apple-signature">Regards,<br><br>AC Research</div></body></html>