Ticket #9081 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

1D Fit function to optimize an interpolated structure factor

Reported by: Jose Borreguero Owned by: Jose Borreguero
Priority: major Milestone: Release 3.2
Component: Indirect Inelastic Keywords:
Cc: Blocked By:
Blocking: Tester: Vickie Lynch

Description (last modified by Jose Borreguero) (diff)

A 1D function that serves a interpolated structure factor S(Q,E,f) versus some parameter f. This structure factor is constructed from a discrete set of {S(Q,E,f_i)} structure factors.

The showcase is a series of molecular dynamics simulations where parameter f is one force-field component of interest. Simulations carried out under different values of this parameter yield different structure factors, giving rise to the discrete set {S(Q,E,f_i)}. We want to construct an interpolator with this set and then optimize against experimental data, thus obtaining the value of the force-field component f yielding the simulation closest to experiment.

TESTING THE TICKET: It is first necessary to install python package dsfinterp, which can be obtained from the python package index

sudo pip install dsfinterp

If the package is not installed, then the function will not be subscribed and will be unavailable.

Uncompress & untar attached file, preferrably under '/tmp'. Open MantidPlot, then load and execute script DSFinterp1DFitTest.py. You can read the docstring in the script for a detailed explanation, but you should check that parameters "f1.TargetParameter" and "Cost function value" in workspace "exp200K_Parameters". These parameters should evaluate in the neighbourhood of 0.064115 and 6.90233, respectively.

Attachments

DSFinterp1DFitTest.tar.gz (983.3 KB) - added by Jose Borreguero 7 years ago.

Change History

comment:1 Changed 7 years ago by Jose Borreguero

  • Description modified (diff)

comment:2 Changed 7 years ago by Jose Borreguero

Refs #9081 First pass at the fit function

Changeset: 0dd5b33f28152c4db99d0db7e40430745f4397ff

comment:3 Changed 7 years ago by Jose Borreguero

Refs #9081 More modifications to the fit function

Changeset: d993779035b1eb95c5e82f95fe36fe2f37b940ea

comment:4 Changed 7 years ago by Nick Draper

  • Status changed from new to assigned

Please make sure the algorithm help page specifies the need for the pre-requisite and instructions of how to get it.

comment:5 Changed 7 years ago by Jose Borreguero

  • Status changed from assigned to inprogress

Refs #9081 More modifications

Changeset: 5b1b0a3d8b500918eeabbacc4d20253cbc1a7395

comment:6 Changed 7 years ago by Jose Borreguero

Refs #9081 Fixing some bugs

Changeset: cb86f4c42313c73392a783aa61a356d5c6b92dc9

comment:7 Changed 7 years ago by Jose Borreguero

Refs #9081 First pass at the test file

Changeset: 5d3a7eb5686809cba043ee171b4d374876c3a682

comment:8 Changed 7 years ago by Jose Borreguero

Refs #9081 Debug test file

Changeset: 7971b5645dc6ffa570130b0cb24bd918aeab1ef8

comment:9 Changed 7 years ago by Jose Borreguero

Refs #9081 Small clean up

Changeset: 8f1485931431ca8030bb2ca183bebb5b9f6454bc

comment:10 Changed 7 years ago by Jose Borreguero

Refs #9081 Various fixes

Changeset: 597fd8ec8b05a30991400518f81d89ed9bb66f6f

comment:11 Changed 7 years ago by Jose Borreguero

Refs #9081 Small modifications

Changeset: d3ce13b5047554a36b7d1c82e185c20a0577c445

comment:12 Changed 7 years ago by Jose Borreguero

Refs #9081 comment the import of the python debugger

Changeset: 4a5c5ebce29b5f7c7e6096f0c332c4aca297cd32

comment:13 Changed 7 years ago by Jose Borreguero

Refs #9081 Add linear interpolator

A linear interpolator is needed when the energies for the channels do not coincide with the fitting domain

Changeset: 8db47e2cb473855a0b07a127135240ebb0c06607

Changed 7 years ago by Jose Borreguero

comment:14 Changed 7 years ago by Jose Borreguero

  • Description modified (diff)

comment:15 Changed 7 years ago by Jose Borreguero

Refs #9081 Added WIKI comments

Changeset: f1484347f9223c33a1ce479a70b82a10985a371f

comment:16 Changed 7 years ago by Jose Borreguero

Refs #9081 Remove silly single quotes in the WIKI page

Changeset: eb363c58c8e1770944340c262ec04becbb8c1133

comment:17 Changed 7 years ago by Jose Borreguero

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

comment:18 Changed 7 years ago by Jose Borreguero

TESTING THE TICKET: It is first necessary to install python package dsfinterp, which can be obtained from the python package index

sudo pip install dsfinterp

Uncompress & untar the attached file, preferrably under '/tmp'. Open MantidPlot, then load and execute script DSFinterp1DFitTest.py. You can read the docstring in the script for a detailed explanation, but you should check that parameters "f1.TargetParameter" and "Cost function value" within workspace "exp200K_Parameters". These parameters should evaluate in the neighbourhood of 0.064115 and 6.90233, respectively.

comment:19 Changed 7 years ago by Vickie Lynch

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

comment:20 Changed 7 years ago by Vickie Lynch

  • Status changed from verifying to closed

Merge remote branch 'origin/feature/9081_DSFinterp1DFit'

Full changeset: d5681f5fb69f234a191cac51c4bb33bf28e16f71

comment:21 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue 9924

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