Ticket #7832 (closed: fixed)
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: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: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
