Ticket #7832 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

Output new file format for SCD peaks

Reported by: Peter Peterson Owned by: Vickie Lynch
Priority: major Milestone: Release 3.3
Component: Diffraction Keywords:
Cc: coatesl@… Blocked By:
Blocking: Tester: Wenduo Zhou

Description

The protein guys would like a new format which Lauenorm can read in. Leighton tracked down a document describing the format he wants. From that:

Input_Files
 
Unit 21     LAUE001      Input Laue data file.  This  is  normally  a  card
                         image  file  with  one   record   per   reflection
                         (unmerged, unsorted data) containing the items:  h
                         k l lambda theta intensity and  sig(intensity)  in
                         format (3I5,2F10.5,2I10).  A  program  alternative
                         allows 'A' film data to be read from '.ge1' files.
 
.
Unit 22     LAUE002      "
Unit 23     LAUE003      "
      .           .      .
      .           .      .
.
Unit 4      PGDATA       Point group matrices dictionary file (CCP4)
 
Unit 10     SYMOP        Space group symmetry operators file (CCP4)
 
Unit 5      DATA         Control data file

Change History

comment:1 Changed 7 years ago by Peter Peterson

  • Cc coatesl@… added

comment:2 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:3 Changed 6 years ago by Peter Peterson

  • Owner changed from Peter Peterson to Vickie Lynch
  • Milestone changed from Backlog to Release 3.3

comment:4 Changed 6 years ago by Vickie Lynch

  • Status changed from assigned to inprogress

Refs #7832 save files for lauenorm

Changeset: 550ad230c1cc75c91813673bd75397db0c804b2d

comment:5 Changed 6 years ago by Vickie Lynch

Refs #7832 fix mac build and cppcheck

Changeset: 626413ec2f2928822234edad6c1b0ffa93bb377f

comment:6 Changed 6 years ago by Vickie Lynch

Refs #7832 fix mac build second try'

Changeset: 1fe9795548bd59761f6c54ed5b2a87f6f425dbd3

comment:7 Changed 6 years ago by Vickie Lynch

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

To test, load an integrated peaks file such as Peaks5637.integrate from AutoTestData and then SaveLauenorm using workspace.

comment:8 Changed 6 years ago by John Hill

  • Status changed from verify to verifying
  • Tester set to John Hill

comment:9 Changed 6 years ago by John Hill

  • Status changed from verifying to verify
  • Tester John Hill deleted

comment:10 Changed 6 years ago by John Hill

File format links on ticket and in code no longer work.

Save files are being produced by changes but I don't feel this can be properly reviewed without further information on the format.

comment:11 Changed 6 years ago by Vickie Lynch

The format is h k l lambda theta intensity and sig(intensity) in format (3I5,2F10.5,2I10). Just compare your file to the peaks workspace.

comment:12 Changed 6 years ago by Wenduo Zhou

  • Status changed from verify to verifying
  • Tester set to Wenduo Zhou

comment:13 Changed 6 years ago by Wenduo Zhou

  • Status changed from verifying to reopened
  • Resolution fixed deleted

It may be better to add a property Filename for user to select the directory to write the file other than the default save directory of Mantid.

comment:14 Changed 6 years ago by Vickie Lynch

  • Status changed from reopened to inprogress

Refs #7832 specify path for saving Lauenorm files

Changeset: 22f97f04376d712136f417dd6dd4dc130b6480f2

comment:15 Changed 6 years ago by Vickie Lynch

Refs #7832 correct path for output

Changeset: e1de3b3f1f4d4d4832217e57afdb88a8d2cc4f98

comment:16 Changed 6 years ago by Vickie Lynch

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

Hi Wenduo, Please retest with your suggested change.

comment:17 Changed 6 years ago by Wenduo Zhou

  • Status changed from verify to verifying

comment:18 Changed 6 years ago by Wenduo Zhou

  • Status changed from verifying to closed

comment:19 Changed 6 years ago by Wenduo Zhou

Merge remote-tracking branch 'origin/feature/7832_SaveLauenorm'

Full changeset: db6879899f90bc15f73881dc8ddb892c402fe498

comment:20 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue 8677

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