Dear AC Researh, To follow Pavel's suggestion, print your miller arrays, get their length, and then loop over the arrays and print the column labels. len(miller_arrays) # which returns 2 for your example. [print("Miller array %s: %s" % (i, miller_array.info().labels)) for i, miller_array in list(enumerate(miller_arrays))[:2]] Best regards, Blaine Blaine Mooers, Ph.D. Associate Professor Department of Biochemistry and Molecular BiologyUniversity of Oklahoma Health Sciences Center Oklahoma City, OK 73104-5419 ________________________________________ From: [email protected] [[email protected]] on behalf of [email protected] [[email protected]] Sent: Monday, June 08, 2020 2:00 PM To: [email protected] Subject: [EXTERNAL] cctbxbb Digest, Vol 135, Issue 1 Send cctbxbb mailing list submissions to [email protected] To subscribe or unsubscribe via the World Wide Web, visit https://urldefense.proofpoint.com/v2/url?u=http-3A__phenix-2Donline.org_mailman_listinfo_cctbxbb&d=DwICAg&c=VjzId-SM5S6aVB_cCGQ0d3uo9UfKByQ3sI6Audoy6dY&r=k0gMbcsdOcdbPUNV5tW66KQSZfXL0ewVDPVBp7tqbks&m=oAfuCKnHEMReNwNf8K-J-MEXUEuhmfZEy8PYiJVy68I&s=Wrmt1tSQJNw64cBw0Hd5BV40vlQ2JmRBUT1YIGM7R1A&e= or, via email, send a message with subject or body 'help' to [email protected] You can reach the person managing the list at [email protected] When replying, please edit your Subject line so it is more specific than "Re: Contents of cctbxbb digest..." Today's Topics: 1. F_obs values (Academic Research) 2. Re: F_obs values (Pavel Afonine) ---------------------------------------------------------------------- Message: 1 Date: Sun, 07 Jun 2020 21:34:50 -0000 From: Academic Research To: [email protected] Subject: [cctbxbb] F_obs values Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8"; Format="flowed" Hello Everyone, I am trying to follow the script on the CCTBX website to get the F_obs values for my 3hz7.mtz file. my code is as follows: from iotbx.reflection_file_reader import any_reflection_file hkl_file = any_reflection_file('3hz7.mtz') arrays = hkl_file.as_miller_arrays(merge_equivalents=False) a = arrays[0] f_obs = a.f_sq_as_f().map_to_asu() I get this following error: Traceback (most recent call last): ? File "https://urldefense.proofpoint.com/v2/url?u=http-3A__crystal.py&d=DwICAg&c=VjzId-SM5S6aVB_cCGQ0d3uo9UfKByQ3sI6Audoy6dY&r=k0gMbcsdOcdbPUNV5tW66KQSZfXL0ewVDPVBp7tqbks&m=oAfuCKnHEMReNwNf8K-J-MEXUEuhmfZEy8PYiJVy68I&s=A4Xel0XbPZspCTkep1jMwn6YooBtxr8JwVS1sbhaMfU&e= ", line 143, in <module> ??? if __name__ == '__main__': main() ? File "https://urldefense.proofpoint.com/v2/url?u=http-3A__crystal.py&d=DwICAg&c=VjzId-SM5S6aVB_cCGQ0d3uo9UfKByQ3sI6Audoy6dY&r=k0gMbcsdOcdbPUNV5tW66KQSZfXL0ewVDPVBp7tqbks&m=oAfuCKnHEMReNwNf8K-J-MEXUEuhmfZEy8PYiJVy68I&s=A4Xel0XbPZspCTkep1jMwn6YooBtxr8JwVS1sbhaMfU&e= ", line 140, in main ??? Cls.features('3hz7.mtz') ? File "https://urldefense.proofpoint.com/v2/url?u=http-3A__crystal.py&d=DwICAg&c=VjzId-SM5S6aVB_cCGQ0d3uo9UfKByQ3sI6Audoy6dY&r=k0gMbcsdOcdbPUNV5tW66KQSZfXL0ewVDPVBp7tqbks&m=oAfuCKnHEMReNwNf8K-J-MEXUEuhmfZEy8PYiJVy68I&s=A4Xel0XbPZspCTkep1jMwn6YooBtxr8JwVS1sbhaMfU&e= ", line 63, in features ??? f_obs = a.f_sq_as_f().map_to_asu() ? File "/home/acresearch/Desktop/CCTBX/mc3/envs/tenv/lib/python3.8/site-packages/cctbx/miller/https://urldefense.proofpoint.com/v2/url?u=http-3A__-5F-5Finit-5F-5F.py&d=DwICAg&c=VjzId-SM5S6aVB_cCGQ0d3uo9UfKByQ3sI6Audoy6dY&r=k0gMbcsdOcdbPUNV5tW66KQSZfXL0ewVDPVBp7tqbks&m=oAfuCKnHEMReNwNf8K-J-MEXUEuhmfZEy8PYiJVy68I&s=LeX7G1Xgo9XI-pi0Su5OxLY6PfDhKilIfshCkSXXcPU&e= ", line 2374, in f_sq_as_f ??? result = array(self, converter(self.data()).f) Boost.Python.ArgumentError: Python argument types in ??? array_f_sq_as_f_xtal_3_7.__init__(array_f_sq_as_f_xtal_3_7, int) did not match C++ signature: ??? __init__(_object*, scitbx::af::const_ref) ??? __init__(_object*, scitbx::af::const_ref, scitbx::af::const_ref) ??? __init__(_object*, scitbx::af::const_ref, scitbx::af::const_ref, double) When I run: print(i_obs.info()) I get: 3hz7.mtz:FREE print(a.observation_type()) gives: None 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. How can I get the F_obs values? Can someone please assist me? Regards, AC Research