Context Navigation

Ticket #6338 (closed: fixed)

Opened 8 years ago

Last modified 5 years ago

Statistics of a peaks workspace

Reported by:	Peter Peterson	Owned by:	Vickie Lynch
Priority:	major	Milestone:	Release 3.4
Component:	Framework	Keywords:
Cc:		Blocked By:
Blocking:		Tester:	Ricardo Ferraz Leal

Description

As told to me at a Dec 5, 2012 meeting with the Mandi instrument scientist, Leighton Coates, implement a new algorithm to calculate characteristics of a peaks workspace according to the attached document.

Attachments

MandiReq_20120401.pdf (1.2 MB) - added by Peter Peterson 8 years ago.
Sapphire_Rhombohedral_R.peaks (2.1 MB) - added by Vickie Lynch 6 years ago.: test data
Sapphire_Rhombohedral_R_copy.mat (564 bytes) - added by Vickie Lynch 6 years ago.: UB matrix

Change History

Changed 8 years ago by Peter Peterson

Attachment MandiReq_20120401.pdf added

comment:1 Changed 8 years ago by Peter Peterson

Milestone changed from Release 2.4 to Release 2.5

comment:2 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:3 Changed 7 years ago by Nick Draper

Component changed from Mantid to Framework

comment:4 Changed 7 years ago by Nick Draper

Milestone changed from Release 2.6 to Backlog

Moved to backlog at the code freeze for R2.6

comment:5 Changed 7 years ago by Nick Draper

Status changed from new to assigned

Bulk move to assigned at the introduction of the triage step

comment:6 Changed 6 years ago by Peter Peterson

Here is a link to the R pim stat formula

http://www.iucr.org/__data/iucr/cifdic_html/2/mmcif_pdbx.dic/Ireflns.pdbx_Rpim_I_all.html

Data completeness is the expressed as the percentage of all possible reflections for the given unit cell and space group That have been measured.

comment:7 Changed 6 years ago by Vickie Lynch

Owner changed from Peter Peterson to Vickie Lynch

comment:8 Changed 6 years ago by Vickie Lynch

Status changed from assigned to inprogress

Refs #6338 fixes for script to test statistics

Changeset: 87da341aa2ffdcfc8594032b905d2be17ab385d9

comment:9 Changed 6 years ago by Vickie Lynch

Refs #6338 fix isnan for windows

Changeset: 71a37a74b02652db568c018c97f9298512591f63

comment:10 Changed 6 years ago by Vickie Lynch

Refs #6338 statistics of peak workspace added

Changeset: e7b1f924fefd529768874a9d30b741f6998ce1d2

comment:11 Changed 6 years ago by Peter Peterson

I'm messing with some of this code trying to get the usage tests working again for SortHKL.

comment:12 Changed 6 years ago by Pete Peterson

Re #6338. Fixing usage test.

Changeset: 74938a35274e74f804e39c6e7164c8570d032524

comment:13 Changed 6 years ago by Vickie Lynch

Refs #6338 statistics in table workspace

Changeset: 8b980b71b0ac20da85e681837b7e2c593284d7db

comment:14 Changed 6 years ago by Vickie Lynch

Refs #6338 PredictPeaks needs all goniometers for completeness

Changeset: 1d85aebd6d60f5365fb5d8ad06b2e5e4fedb1465

comment:15 Changed 6 years ago by Vickie Lynch

Refs #6338 fix docs test

Changeset: 67c0e4a897e92d62722925e6fb010c5e290c0d97

comment:16 Changed 6 years ago by Vickie Lynch

Refs #6338 fix doc test

Changeset: 842ca591b50a0904c6419543110bf092bd9bbd60

comment:17 Changed 6 years ago by Vickie Lynch

Re #6338 running clang-format

Changeset: 132095fb21a360659f5fadc0aaebc6d26e776fee

comment:18 Changed 6 years ago by Vickie Lynch

Refs #6338 equivalent from all banks

Changeset: db9611e47381410f7782d19b215b2bbf49f096ba

comment:19 Changed 6 years ago by Vickie Lynch

Refs #6338 statisics for all runs separately

Changeset: be2dbecd349c42dea6bee418909a6de2a3271717

comment:20 Changed 6 years ago by Vickie Lynch

Refs #6338 new algorithm StatisticsOfPeaksWorkspace

Changeset: 84fda71152b92c7392e3b50b8bc27e312919c9ec

comment:21 Changed 6 years ago by Vickie Lynch

Refs #6338 options for resolution shells and banks plus tests

Changeset: 516d3e0bb573964ee3982bb6515a74a2039f7078

comment:22 Changed 6 years ago by Vickie Lynch

Refs #6338 fix doxygen and try parallel PredictPeaks

Changeset: 6e527d62b87265b8b84237bb110d7c169a69be22

comment:23 Changed 6 years ago by Vickie Lynch

Refs #6338 do not calculate completeness for each bank

Changeset: 97f8f8b82018d64bba109c85c7d8ceb8262728c0

Changed 6 years ago by Vickie Lynch

Attachment Sapphire_Rhombohedral_R.peaks added

test data

Changed 6 years ago by Vickie Lynch

Attachment Sapphire_Rhombohedral_R_copy.mat added

UB matrix

comment:24 Changed 6 years ago by Vickie Lynch

Status changed from inprogress to verify
Tester set to ferrazlealrm@ornl.gov
Resolution set to fixed
Milestone changed from Backlog to Release 3.4

Would like Ricardo to test with protein crystallography data. Here is the script I used for testing. See attachments for input and formulas.

Load(Filename='Sapphire_Rhombohedral_R.peaks',OutputWorkspace='Sapphire_Rhombohedral_R')
LoadIsawUB(InputWorkspace='Sapphire_Rhombohedral_R',Filename='Sapphire_Rhombohedral_R_copy.mat')
StatisticsOfPeaksWorkspace(InputWorkspace='Sapphire_Rhombohedral_R', PointGroup='-3m1 (Trigonal - Rhombohedral)', OutputWorkspace='sorted', StatisticsTable='stat')
StatisticsOfPeaksWorkspace(InputWorkspace='Sapphire_Rhombohedral_R', PointGroup='-3m1 (Trigonal - Rhombohedral)', OutputWorkspace='sortedRun', Sortby="RunNumber",StatisticsTable='statRun')
StatisticsOfPeaksWorkspace(InputWorkspace='Sapphire_Rhombohedral_R', PointGroup='-3m1 (Trigonal - Rhombohedral)', OutputWorkspace='sortedBank',SortBy='Bank',StatisticsTable="statBank")
StatisticsOfPeaksWorkspace(InputWorkspace='Sapphire_Rhombohedral_R', PointGroup='-3m1 (Trigonal - Rhombohedral)', OutputWorkspace='sortedOverall',SortBy='Overall',StatisticsTable="statOverall")