Ticket #6019 (closed: fixed)

Opened 8 years ago

Last modified 5 years ago

Prototype of simulated annealing minimizer in LeBailFit

Reported by: Wenduo Zhou Owned by: Wenduo Zhou
Priority: major Milestone: Release 2.4
Component: Mantid Keywords:
Cc: Blocked By:
Blocking: Tester: Vickie Lynch

Description (last modified by Wenduo Zhou) (diff)

For POWGEN data PG3_11485, the usual LeBailFit with Simplex or Levenberg-Marquardt minimzers cannot to make any fit because the starting values of profile parameters are off too much. Those starting values come from the calibration result of previous cycle.

The proposed solution is to implement a simulated annealing minimizer adapted to Le Bail Fit to fit for powder diffraction peaks.

Experiment on using various 'goodness of it', such as chi square, Rwp, Rwpb, for whole data range or range for peak only.

Ticket #5837 is resolved as a duplication to ticket #6019. Some changesets related to this ticket can be found in the record of ticket #5837.

Test Instruction

Testing of this ticket is combined with the tests to other tickets related to Le Bail Fit. Please read the testing instruction of ticket 6083 for how to test this ticket.

Change History

comment:1 Changed 8 years ago by Nick Draper

  • Milestone changed from Release 2.3 to Release 2.4

Moved to milestone 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

Fix a bug. Refs #6019.

Changeset: d213b4babd4cbeeeff29ffc1e68827ae6b555776

comment:4 Changed 8 years ago by Wenduo Zhou

The Monte Carlo algorithm is a Mantid version of Jason Hodges' program, which is in Fortran. The speed of the Mantid codes is more than 10 times slower than the Fortran code.

comment:5 Changed 8 years ago by Wenduo Zhou

Implement Le Bail Fit v2.0. Refs #6019.

Version 2.0 Le Bail Fit is to refactor Monte Carlo random walk algorithm in order to make its execution time comparable to its Fortran version.

Progress is made so far to increase speed 10 times.

Changeset: 486dca2e18cdfba3024ec7174be9bba662259fe8

comment:6 Changed 8 years ago by Wenduo Zhou

Modify function to increase speed. Refs #6019.

Thermal neutron peak function is modified in order to increase speed. LeBailFit is modified to accomodate the change in neutron peak function.

Changeset: 28b54eaea8972b955eed41f051667e58254ac3e0

comment:7 Changed 8 years ago by Wenduo Zhou

Refactor for speed. Refs #6019.

Changeset: e5ac3f320162e0e8ec1df33c857679160dc41009

comment:8 Changed 8 years ago by Wenduo Zhou

Fix windows build. Refs #6019.

Changeset: 2bc508538e345ecf3e5465799827bd1548e37893

comment:9 Changed 8 years ago by Wenduo Zhou

Ticket #5837 is resolved as a duplication to ticket #6019. Some changesets related to this ticket can be found in the record of ticket #5837.

comment:10 Changed 8 years ago by Wenduo Zhou

  • Description modified (diff)

comment:11 Changed 8 years ago by Wenduo Zhou

Fix a bug. Refs #6019.

Changeset: c77517c422fa9736091eb47b029e4d10c6a69d88

comment:12 Changed 8 years ago by Wenduo Zhou

More unit tests. Refs #6087 and #6019.

Changeset: 31e358795c7b5ff6a778c9a1e638a2b7302d9407

comment:13 Changed 8 years ago by Wenduo Zhou

Fix uni tests. Refs #6087 and #6019.

Changeset: 40c1d4619a17b3c26800f605e52223ef0372e504

comment:14 Changed 8 years ago by Wenduo Zhou

Fix uni tests. Refs #6087 and #6019.

Changeset: f798da8e18c06bc3f19b328b4bc5b845ef65f622

comment:15 Changed 8 years ago by Wenduo Zhou

Fix uni tests. Refs #6087 and #6019.

Changeset: 14b2c92351021b7cceb9c3606739ff9fdef366b8

comment:16 Changed 8 years ago by Wenduo Zhou

Fix uni tests. Refs #6087 and #6019.

Changeset: 05d8c022208b2344810a1706cb5976c5b636b09f

comment:17 Changed 8 years ago by Wenduo Zhou

Fix unit test. Refs #6019.

Changeset: 651fbee5a3f3a97719a796a18eee6cf1e6282c02

comment:18 Changed 8 years ago by Wenduo Zhou

Fix unit test. Refs #6019.

Changeset: 2e35846fd6553b4a3147774eb1bf4666c20e57f1

comment:19 Changed 8 years ago by Wenduo Zhou

Fix a bug. Refs #6019.

Changeset: 4cb968cc05204726e44fcaf954a2b2f4b1c1110a

comment:20 Changed 8 years ago by Wenduo Zhou

Implement Le Bail Fit v2.0. Refs #6019.

Version 2.0 Le Bail Fit is to refactor Monte Carlo random walk algorithm in order to make its execution time comparable to its Fortran version.

Progress is made so far to increase speed 10 times.

Changeset: 59b838b76b99817158f0f5ee10fefc9937aeb317

comment:21 Changed 8 years ago by Wenduo Zhou

Modify function to increase speed. Refs #6019.

Thermal neutron peak function is modified in order to increase speed. LeBailFit is modified to accomodate the change in neutron peak function.

Changeset: f9f7398a22e45cf63793289d8bbb5c9a7660d210

comment:22 Changed 8 years ago by Wenduo Zhou

Refactor for speed. Refs #6019.

Changeset: db4bd1904acfc428c9bba96fdd5d73e10cc3119d

comment:23 Changed 8 years ago by Wenduo Zhou

Fix windows build. Refs #6019.

Changeset: c51923465e29ccc7c56e7270a3b293dfe393ec76

comment:24 Changed 8 years ago by Wenduo Zhou

Fix a bug. Refs #6019.

Changeset: 528f8067cb1c2fceff0c8fe3fb99f6371a19b70e

comment:25 Changed 8 years ago by Wenduo Zhou

More unit tests. Refs #6087 and #6019.

Changeset: b03bd6eacff713b33162bb46fd52d828e1d564e0

comment:26 Changed 8 years ago by Wenduo Zhou

Fix uni tests. Refs #6087 and #6019.

Changeset: 616fea753f4b6b74ecb46847ff4637e2e0fd22f2

comment:27 Changed 8 years ago by Wenduo Zhou

Fix uni tests. Refs #6087 and #6019.

Changeset: cf69ad9721930ef0067962a92af7c3046546ad4b

comment:28 Changed 8 years ago by Wenduo Zhou

Fix uni tests. Refs #6087 and #6019.

Changeset: 47e63296a46b7a701fa45ab5cb8a93426caf9a23

comment:29 Changed 8 years ago by Wenduo Zhou

Fix uni tests. Refs #6087 and #6019.

Changeset: 17b2da43bc32b7fd4492a910208c32422d62eab8

comment:30 Changed 8 years ago by Wenduo Zhou

Fix unit test. Refs #6019.

Changeset: c704bbb6725f35340a0bd0e3458fc6c9c76493d9

comment:31 Changed 8 years ago by Wenduo Zhou

Fix unit test. Refs #6019.

Changeset: c18ccae1866abe5016124815638a8d321474e4fc

comment:32 Changed 8 years ago by Wenduo Zhou

  • Description modified (diff)

comment:33 Changed 8 years ago by Wenduo Zhou

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

comment:34 Changed 8 years ago by Wenduo Zhou

  • Description modified (diff)

comment:35 Changed 8 years ago by Vickie Lynch

  • Status changed from verify to verifying
  • Tester set to Vickie Lynch

comment:36 Changed 8 years ago by Vickie Lynch

  • Status changed from verifying to closed

Minimization is working in LeBail testing script.

comment:37 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​6865

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