Ticket #8432 (closed: fixed)
Make SCDCalibratePanels work for TOPAZ
Reported by: | Peter Peterson | Owned by: | Peter Peterson |
---|---|---|---|
Priority: | critical | Milestone: | Release 3.1 |
Component: | Diffraction | Keywords: | |
Cc: | Blocked By: | ||
Blocking: | #8208, #8507 | Tester: | Vickie Lynch |
Description
LoadIsawPeaks(Filename='/SNS/TOPAZ/IPTS-9918/shared/KHT/INT100K_10e_use_KHT_1st/KHT100K_Niggli.integrate', OutputWorkspace='peaks') SCDCalibratePanels(PeakWorkspace='peaks', a=7.6035, b=7.7545, c=10.5724, alpha=90, beta=90, gamma=90, useL0=True, usetimeOffset=False, usePanelWidth=False, usePanelHeight=False, usePanelPosition=False, usePanelOrientation=False, tolerance=0.05, DetCalFilename='/tmp/topaz.detcal', XmlFilename='/tmp/topaz.xml', PreProcFilename='/tmp/topaz.detcal', ResultWorkspace='results', QErrorWorkspace='qerror', NumIterations=1000)
generates the error
Error in execution of algorithm Fit: Size_t val very large f(x) main loop Error in execution of algorithm SCDCalibratePanels: Size_t val very large f(x) main loop
Make it work
Change History
comment:2 Changed 7 years ago by Peter Peterson
Re #8432. Moved implementation from header to source.
Changeset: ce3b2a865a6e5e4c53e4a50a0955017dd1186f1c
comment:3 Changed 7 years ago by Peter Peterson
Re #8432. Reworked the unit test to use standard techniques.
Changeset: 265bdb1289b3e24276bd77e9fdf22df9df947caa
comment:4 Changed 7 years ago by Peter Peterson
Refs #8432. Using SaveIsawDetCal from SCDCalibratePanel.
Changeset: d18faaa998dea154ac2be7546bcec722529ee029
comment:5 Changed 7 years ago by Peter Peterson
Re #8432. Fixed up whitespace.
Changeset: b83da3ba48b9ce1420b85e782ae030871acc4465
comment:6 Changed 7 years ago by Peter Peterson
Re #8432. Fairly heavy-handed code cleanup of SCDPanelErrors.
Changeset: dc4c50c0d7cf1754fef84f29f5dd1b79f5dde847
comment:7 Changed 7 years ago by Peter Peterson
Re #8432. Cleanup writing out parameter file.
Changeset: 735ab4d77d7c9b9405f7397c6fbdffbfc3963670
comment:8 Changed 7 years ago by Peter Peterson
Re #8432. Moved some param checking to the init stage of things.
Changeset: 918cca01821d4ae492b26542421413e94945cab6
comment:9 Changed 7 years ago by Peter Peterson
Re #8432. Changed function for comparing hkl to integer values.
Also got rid of local definition of pi and added cached version of DEG_TO_RAD and RAD_TO_DEG.
Changeset: 61cceec7b3279e73079d5d2956c1f75665e7e8ea
comment:10 Changed 7 years ago by Peter Peterson
Re #8432. Refactored code to clarify what is going on a bit better.
Changeset: 0f901c01575deaba8a47c55cfcf2d0c8fd3d650e
comment:11 Changed 7 years ago by Peter Peterson
Re #8432. Exchanged function string into a function pointer.
Changeset: 8727936349d94bd8fa61f8b0116d9178dce95310
comment:12 Changed 7 years ago by Peter Peterson
Re #8432. Converted ties to the function pointer.
Changeset: 3e655a2a2b6b40956139dc835ac2c3f720c8b74e
comment:13 Changed 7 years ago by Peter Peterson
Re #8432. Moved constraints to use a factory.
Changeset: b86d6cb404a9627374f78a0a27c8794fac356a18
comment:14 Changed 7 years ago by Peter Peterson
Re #8432. Grouping parameters together to guide the user.
Changeset: c6c8c98dd2fa3c20d9e18601b8b18f8df8d2a0e6
comment:15 Changed 7 years ago by Peter Peterson
Re #8432. Changed function attribute names to be string constants.
Changeset: 180e2f86b03aa468889139baf5b1ff7abe130abc
comment:16 Changed 7 years ago by Peter Peterson
Re #8432. Renamed member variable to follow coding conventions.
Changeset: c8a92e09909ce78b665a10cc1b7c32b5b9d5bfe4
comment:17 Changed 7 years ago by Peter Peterson
Re #8432. Changed from push_back to assign.
Changeset: 2388938809a9985cf74df99d48854d4b52ac425d
comment:18 Changed 7 years ago by Peter Peterson
Re #8432. Change how the peaks workspace is generated and stored.
Changeset: ef263a648a7bb7e36a49165746615e0a472954be
comment:19 Changed 7 years ago by Peter Peterson
Re #8432. Renaming instance variables.
Changeset: 0d9d8232eb1b1cf45c690056a2b1f52f127d08f3
comment:20 Changed 7 years ago by Peter Peterson
Re #8432. Added copy constructor for UnitCell pointers.
Changeset: dc5e61ecb9571bd54634080492047ee64497dd6d
comment:21 Changed 7 years ago by Peter Peterson
Re #8432. Added additional constructor and qFromHKL method.
Changeset: 45616fd12053e93d9f3eb5ad77402a5a4c899d22
comment:22 Changed 7 years ago by Peter Peterson
Re #8432. Reworked finction1D to use other functions.
Changeset: 325790cc179a8c8de0bd76a1577594d688600b03
comment:23 Changed 7 years ago by Peter Peterson
Re #8432. Used the wrong numerical constant.
Changeset: 193193bddc0157e9ad4ec29e58b1a88a90db4799
comment:24 Changed 7 years ago by Peter Peterson
Re #8432. Added weighting to getting the peaks right.
Changeset: 61f88e4bdb8fa7df6c80e52f8b3e56da465c1671
comment:25 Changed 7 years ago by Peter Peterson
Re #8432. Local constant for 2pi.
Changeset: e32067aa70e6fad043d0b9f1e6fca8abf5c2d5ab
comment:26 Changed 7 years ago by Peter Peterson
Re #8432. Removing debug print statement.
Changeset: a4736e489d740f242da521ac935bc876eb887bed
comment:27 Changed 7 years ago by Peter Peterson
Re #8432. Minor cleanup like adding const
Changeset: 0834ff8fdd47aa30a9b9f11e657cfafbef0e942a
comment:30 Changed 7 years ago by Peter Peterson
- Status changed from inprogress to verify
- Resolution set to fixed
This is on bugfix/8432_scdcalibratepanels.
To test: I've had Xiaoping (TOPAZ) and Leighton (MANDI) both report that it gives meaningful results. They are both reluctant to say that it 'works' until they are convinced it is perfect. I'm closing this ticket so it can get into mantidplotnightly and we have a starting point for future improvements.
comment:31 Changed 7 years ago by Vickie Lynch
- Status changed from verify to verifying
- Tester set to Vickie Lynch
comment:32 Changed 7 years ago by Vickie Lynch
- Status changed from verifying to closed
Merge remote branch 'origin/bugfix/8432_scdcalibratepanels'
Full changeset: 5fb852c27ebb21885c354c1b3be3938b371c22d7
comment:33 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 9276
Re #8432. Removed using namespace from the header file.
Changeset: f204df0c8c8568ab7afc5eff7a4251cbdc5d3ca5