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Ticket #7847 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

Enable CreateLeBailFit and LeBailFit to use self-generated list of Bragg peaks

Reported by:	Wenduo Zhou	Owned by:	Wenduo Zhou
Priority:	critical	Milestone:	Release 3.0
Component:	Diffraction	Keywords:
Cc:	petersonpf@…	Blocked By:
Blocking:	#7880	Tester:	Russell Taylor

Description (last modified by Wenduo Zhou) (diff)

Powgen run PG3_15038 is the measurement on NAC. It is found that several Mantid algorithms should be improved to work with this case. The tasks include

Enable CreateLeBailFitInput to generate a list of reflections. The user can have another choice to have the list miller indexes in addition to reading a Fullprof .irf file.
Make LeBailFit takes a limited number of Bragg peaks from table workspace by specifying the range in TOF.

Reduce scope of goal

The goal of this ticket is reduced because it is found that the current LeBailFit algorithm has some difficult to refine the parameters for NAC due the reasons more than lacking of Fullprof .hkl file.

Those issues will be dealt in other tickets (#7899 and #7900)

Attachments

PG3_15038-4.dat (264.2 KB) - added by Wenduo Zhou 7 years ago.
test2013B_b4.irf (1.0 KB) - added by Wenduo Zhou 7 years ago.
verify7847a.py (1.9 KB) - added by Wenduo Zhou 7 years ago.
verify7847b.py (1.9 KB) - added by Wenduo Zhou 7 years ago.
verify7847c.py (1.9 KB) - added by Wenduo Zhou 7 years ago.

Change History

comment:1 Changed 7 years ago by Wenduo Zhou

Priority changed from major to critical
Milestone changed from Backlog to Release 3.0

comment:2 Changed 7 years ago by Wenduo Zhou

Status changed from new to inprogress

comment:3 Changed 7 years ago by Wenduo Zhou

Blocking 7880 added

comment:4 Changed 7 years ago by Wenduo Zhou

Checkpointing work. Refs #7847.

Enable CreateLeBailFitInput.py to create a list of reflections
Make LebailFit and LeBailFuncion work with limit on maximum (HKL)

Changeset: 3e0a5bfb952b014d86e2b71527e96486a061e68d

comment:5 Changed 7 years ago by Wenduo Zhou

Description modified (diff)
Summary changed from Make Le Bail fit algorithms in Mantid work with NAC to Enable CreateLeBailFit and LeBailFit to use self-generated list of Bragg peaks

comment:6 Changed 7 years ago by Wenduo Zhou

For Tester

Download all the attached files;
Run script verify7847a.py, which generates Bragg peaks with maximum Miller index as (13, 13, 13) and do LeBail calculation based on these Bragg peaks;
Run script verify7847b.py, which generates a list of Bragg peaks' Miller indices and do LeBail calculation based on these Bragg peaks but limited to maximum reflection to (5, 5, 5).
Compare the output Bragg peak table workspace BraggPeakParameterTable_A and BraggPeakParameterTable_B. Compare the output workspace PG3_15038_A and PG3_15038_B. (spectrum 2 is the calculated value)
Run script verify7847c.py. It is almost same as verify7847a.py. The only difference is that this script set up the peak position tolerance in LeBailFit, such that all the peaks with peak positions way off data range won't be imported and calculated at all. You can check the table workspace BraggPeakParameterTable_C to see the difference.

Last edited 7 years ago by Wenduo Zhou (previous) (diff)