Ticket #6840 (closed: fixed)

Opened 8 years ago

Last modified 5 years ago

Find errors in reciprocal lattice parameters(SCD) when found using least squares optimization

Reported by: Ruth Mikkelson Owned by: Ruth Mikkelson
Priority: major Milestone: Release 2.6
Component: Diffraction Keywords:
Cc: Blocked By:
Blocking: Tester: Vickie Lynch

Description

The least squares optimization is between the HKL values and the Q vectors for peaks. The orientation matrix is best fitting matrix using the LINEAR least squares optimization method with NO constraints.

Attachments

Peaks5637_8.mat​ (564 bytes) - added by Ruth Mikkelson 7 years ago.
LoadIsawUB with this file for corresponding peaks file
TestData.ods​ (51.7 KB) - added by Ruth Mikkelson 7 years ago.
Spreadsheet with random q samples, to compare results

Change History

comment:1 Changed 7 years ago by Nick Draper

  • Milestone changed from Release 2.5 to Release 2.6

Moved to r2.6 at the end of r2.5

comment:2 Changed 7 years ago by Nick Draper

  • Status changed from new to assigned
  • Owner set to Peter Peterson

Is this something that Dennis/Ruth should pick up or do we need to find another member of the team to look at this?

comment:3 Changed 7 years ago by Peter Peterson

  • Owner changed from Peter Peterson to Ruth Mikkelson

I believe Ruth is working on this already.

comment:4 Changed 7 years ago by Ruth Mikkelson

  • Status changed from assigned to accepted

comment:5 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Incorporated errors in essential places

Changeset: 5e24065fb30f197f1d981ba1168927af40a2b203

comment:6 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Incorporated errors in essential places

Changeset: 5e24065fb30f197f1d981ba1168927af40a2b203

comment:7 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Eliminated test until I can fix it

Changeset: 6ebca570762e23c12a3ef8c363e43a52a89c5f34

comment:8 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Fixed problem

Changeset: 7ba5986e3e44c0ea7243704b099cfe52154d7459

Changed 7 years ago by Ruth Mikkelson

LoadIsawUB with this file for corresponding peaks file

Changed 7 years ago by Ruth Mikkelson

Spreadsheet with random q samples, to compare results

comment:9 Changed 7 years ago by Ruth Mikkelson

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

Tester:

See attached files. Use the .mat file(LoadIsawUB and index) with peaks file in AutoTest, TOPAZ_5637_8.peaks. The LibreOffice spreadsheet creates random q values and corresponding best fit UB with corresponding a,b,c,...

The numbers keep changing as you click around. 95% of outcomes should be within 2 std dev(errors) of the mean.

comment:10 Changed 7 years ago by Ruth Mikkelson

  • Status changed from verify to reopened
  • Resolution fixed deleted

comment:11 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Conditionally set lattice errors

The lattice parameters could be created by constrained optimization or other not constrained least squares techniques. Currently, only lattice parameters created via unconstrained least squares are used.

Ideally, constraints will be for conventional cells only, so this method would not be used except for niggly cells whose orientation matrix is optimized by unconstrained least squares.

Changeset: 2afaa72b5aa3e34765653c53b3bbcfbe402c8db3

comment:12 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Eliminated test until I can fix it

Changeset: 6ebca570762e23c12a3ef8c363e43a52a89c5f34

comment:13 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Fixed problem

Changeset: 7ba5986e3e44c0ea7243704b099cfe52154d7459

comment:14 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Conditionally set lattice errors

The lattice parameters could be created by constrained optimization or other not constrained least squares techniques. Currently, only lattice parameters created via unconstrained least squares are used.

Ideally, constraints will be for conventional cells only, so this method would not be used except for niggly cells whose orientation matrix is optimized by unconstrained least squares.

Changeset: 2afaa72b5aa3e34765653c53b3bbcfbe402c8db3

comment:15 Changed 7 years ago by Ruth Mikkelson

  • Status changed from reopened to accepted

comment:16 Changed 7 years ago by Ruth Mikkelson

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

comment:17 Changed 7 years ago by Vickie Lynch

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

comment:18 Changed 7 years ago by Vickie Lynch

  • Status changed from verifying to closed

Errors look reasonable: MantidEV-[Notice] Lattice Parameters: 4.732 4.738 5.098 62.803 62.748 60.082 MantidEV-[Notice] Lattice Errors : 0.001 0.003 0.001 0.033 0.014 0.028

comment:19 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Incorporated errors in essential places

Changeset: 5e24065fb30f197f1d981ba1168927af40a2b203

comment:20 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Eliminated test until I can fix it

Changeset: 6ebca570762e23c12a3ef8c363e43a52a89c5f34

comment:21 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Fixed problem

Changeset: 7ba5986e3e44c0ea7243704b099cfe52154d7459

comment:22 Changed 7 years ago by Ruth Mikkelson

Refs #6840 Conditionally set lattice errors

The lattice parameters could be created by constrained optimization or other not constrained least squares techniques. Currently, only lattice parameters created via unconstrained least squares are used.

Ideally, constraints will be for conventional cells only, so this method would not be used except for niggly cells whose orientation matrix is optimized by unconstrained least squares.

Changeset: 2afaa72b5aa3e34765653c53b3bbcfbe402c8db3

comment:23 Changed 7 years ago by Nick Draper

  • Component changed from Mantid to Framework

comment:24 Changed 7 years ago by Nick Draper

  • Component changed from Framework to Diffraction

comment:25 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​7686

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