Ticket #6017 (closed: fixed)

Opened 8 years ago

Last modified 5 years ago

Enhance peak fitting in FitPowderDiffPeaks

Reported by: Wenduo Zhou Owned by: Wenduo Zhou
Priority: major Milestone: Release 2.5
Component: Mantid Keywords:
Cc: Blocked By:
Blocking: Tester: Roman Tolchenov

Description (last modified by Wenduo Zhou) (diff)

Enhance the peak fitting in FitPowderDiffPeaks(). Make it more robust to fit single peaks if the predicted peak positions differ from real peak position in a non-trial amount, or the starting value of peak profile parameters are from scratch.

("With the assumption that the input instrumental geometry parameter’s values are close to the true values, the algorithm should be able to fit the peaks overlapping to its neighbours." This requirement is removed from this ticket because it is found that it does not help too much for refining instrument profile even more peaks are included in this step)

Attachments

fitpeaks.py​ (938 bytes) - added by Wenduo Zhou 7 years ago.
2011B_HR60b1.2.irf​ (987 bytes) - added by Wenduo Zhou 7 years ago.
LB4844b1.hkl​ (22.1 KB) - added by Wenduo Zhou 7 years ago.
PG3_11485-1.dat​ (480.6 KB) - added by Wenduo Zhou 7 years ago.
setup_preview.py​ (2.0 KB) - added by Wenduo Zhou 7 years ago.
2011B_HR60b1.irf​ (987 bytes) - added by Wenduo Zhou 7 years ago.

Change History

comment:1 Changed 8 years ago by Wenduo Zhou

  • Milestone changed from Release 2.3 to Release 2.4

comment:2 Changed 8 years ago by Wenduo Zhou

  • Status changed from new to accepted

comment:3 Changed 8 years ago by Wenduo Zhou

Implement an enhanced version. Refs #6017.

Changeset: ac57b0288e87a6e9b06e2be5d31196d88657f08b

comment:4 Changed 8 years ago by Wenduo Zhou

Implement an enhanced version. Refs #6017.

Changeset: ac57b0288e87a6e9b06e2be5d31196d88657f08b

comment:5 Changed 8 years ago by Wenduo Zhou

Unit test files. Refs #6017.

Changeset: 9f4b50176fac2314d56a29b9545e60d0058434dc

comment:6 Changed 8 years ago by Wenduo Zhou

Unit test files. Refs #6017.

Changeset: 0ae75b499316b24140d9a10e38580007f3cdf046

comment:7 Changed 8 years ago by Wenduo Zhou

Remove unused data file. Refs #6017 and #6083.

Changeset: 2e8387c180cb0c963b34eaf4c94bd8e7a8efa2bd

comment:8 Changed 8 years ago by Wenduo Zhou

Remove unused data file. Refs #6017 and #6083.

Changeset: 2e8387c180cb0c963b34eaf4c94bd8e7a8efa2bd

comment:9 Changed 8 years ago by Wenduo Zhou

Remove unused data file. Refs #6017 and #6083.

Changeset: f33d93c377e1b322eeaf9264ccd23122b82a952a

comment:10 Changed 8 years ago by Wenduo Zhou

  • Milestone changed from Release 2.4 to Release 2.5

comment:11 Changed 8 years ago by Wenduo Zhou

Enhance fitting. Refs #6017.

Changeset: f5df74e51f3614b4b8a255c97c72ca2a70794c46

comment:12 Changed 8 years ago by Wenduo Zhou

Replace version 1.0 by 2.0. Refs #6017.

Replace FitPowderDiffPeaks version 1.0 by version 2.0. Take the unit test for version 1.0 out of unit test as it is out dated.

Changeset: 2ed62fb744ff967c0f16ba47af9af6a7e445b24d

comment:13 Changed 8 years ago by Wenduo Zhou

Eliminate some warnings. Refs #6017.

Changeset: 65c5d3f15ec2e18a7792187c03ced8325b07f04c

comment:14 Changed 8 years ago by Wenduo Zhou

More comment in code. Refs #6017.

Changeset: 2619f02dc7f1a23f08d421c1250e31b4a337eb72

comment:15 Changed 8 years ago by Wenduo Zhou

Allow an unexpected siutation. Refs #6017.

Changeset: 7e96099117622b980c4bcd144f61fb1f06484ce2

comment:16 Changed 7 years ago by Wenduo Zhou

Loose some exception condition. Refs #6017.

Changeset: d870d90c3a4b759dc1fa0e76a633972065cbe1aa

comment:17 Changed 7 years ago by Wenduo Zhou

Replace FitPowderDiffPeaks by FitPowderDiffPeaks2. Refs #6017.

Changeset: b93d53500c775517f49eb5d65681d9e974894546

comment:18 Changed 7 years ago by Wenduo Zhou

Checkpointing work. Refs #6017.

Changeset: b1135fb26a05ca209da61a938cfaabc13babc06d

comment:19 Changed 7 years ago by Wenduo Zhou

Replace FitPowderDiffPeaks by FitPowderDiffPeaks2. Refs #6017.

Changeset: b93d53500c775517f49eb5d65681d9e974894546

comment:20 Changed 7 years ago by Wenduo Zhou

Checkpointing work. Refs #6017.

Changeset: b1135fb26a05ca209da61a938cfaabc13babc06d

comment:21 Changed 7 years ago by Wenduo Zhou

  • Description modified (diff)

comment:22 Changed 7 years ago by Wenduo Zhou

  • Status changed from accepted to verify
  • Resolution set to fixed

How to verify this ticket

  1. Download the following files from the attached in this ticket
    • 2011B_HR60b1.irf
    • LB4844b1.hkl
    • PG3_11485-1.dat
    • setup_preview.py
    • fitpeaks.py
  1. Run setup_preview.py to
    1. set up the inputs for FitPowderDiffPeaks, and
    2. see how much the predicted peaks are off from the experimental data from plotting workspace "PG3_11485_initGuess".
  1. Run fitpeaks.py.
  1. Plot workspace "Bank1FittedPeaks" to check the refinement result.
Last edited 7 years ago by Wenduo Zhou (previous) (diff)

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

comment:23 Changed 7 years ago by Roman Tolchenov

  • Status changed from verify to verifying
  • Tester set to Roman Tolchenov

comment:24 Changed 7 years ago by Wenduo Zhou

Loose some exception condition. Refs #6017.

Changeset: d870d90c3a4b759dc1fa0e76a633972065cbe1aa

comment:25 Changed 7 years ago by Wenduo Zhou

Replace FitPowderDiffPeaks by FitPowderDiffPeaks2. Refs #6017.

Changeset: b93d53500c775517f49eb5d65681d9e974894546

comment:26 Changed 7 years ago by Wenduo Zhou

Checkpointing work. Refs #6017.

Changeset: b1135fb26a05ca209da61a938cfaabc13babc06d

comment:27 Changed 7 years ago by Roman Tolchenov

  • Status changed from verifying to closed

Confirm good fit although for a couple of peaks the background is a little off.

comment:28 Changed 7 years ago by Wenduo Zhou

Loose some exception condition. Refs #6017.

Changeset: d870d90c3a4b759dc1fa0e76a633972065cbe1aa

comment:29 Changed 7 years ago by Wenduo Zhou

Replace FitPowderDiffPeaks by FitPowderDiffPeaks2. Refs #6017.

Changeset: b93d53500c775517f49eb5d65681d9e974894546

comment:30 Changed 7 years ago by Wenduo Zhou

Checkpointing work. Refs #6017.

Changeset: b1135fb26a05ca209da61a938cfaabc13babc06d

comment:31 Changed 7 years ago by Wenduo Zhou

Loose some exception condition. Refs #6017.

Changeset: d870d90c3a4b759dc1fa0e76a633972065cbe1aa

comment:32 Changed 7 years ago by Wenduo Zhou

Replace FitPowderDiffPeaks by FitPowderDiffPeaks2. Refs #6017.

Changeset: b93d53500c775517f49eb5d65681d9e974894546

comment:33 Changed 7 years ago by Wenduo Zhou

Checkpointing work. Refs #6017.

Changeset: b1135fb26a05ca209da61a938cfaabc13babc06d

comment:34 Changed 7 years ago by Wenduo Zhou

Loose some exception condition. Refs #6017.

Changeset: d870d90c3a4b759dc1fa0e76a633972065cbe1aa

comment:35 Changed 7 years ago by Wenduo Zhou

Replace FitPowderDiffPeaks by FitPowderDiffPeaks2. Refs #6017.

Changeset: b93d53500c775517f49eb5d65681d9e974894546

comment:36 Changed 7 years ago by Wenduo Zhou

Checkpointing work. Refs #6017.

Changeset: b1135fb26a05ca209da61a938cfaabc13babc06d

comment:37 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​6863

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