Make SCDCalibratePanels work for TOPAZ

[Peter Peterson]

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

[Peter Peterson]

Re #8432. Removed using namespace from the header file.

Changeset: f204df0c8c8568ab7afc5eff7a4251cbdc5d3ca5

[Peter Peterson]

Re #8432. Moved implementation from header to source.

Changeset: ce3b2a865a6e5e4c53e4a50a0955017dd1186f1c

[Peter Peterson]

Re #8432. Reworked the unit test to use standard techniques.

Changeset: 265bdb1289b3e24276bd77e9fdf22df9df947caa

[Peter Peterson]

Refs #8432. Using SaveIsawDetCal from SCDCalibratePanel.

Changeset: d18faaa998dea154ac2be7546bcec722529ee029

[Peter Peterson]

Re #8432. Fixed up whitespace.

Changeset: b83da3ba48b9ce1420b85e782ae030871acc4465

[Peter Peterson]

Re #8432. Fairly heavy-handed code cleanup of SCDPanelErrors.

Changeset: dc4c50c0d7cf1754fef84f29f5dd1b79f5dde847

[Peter Peterson]

Re #8432. Cleanup writing out parameter file.

Changeset: 735ab4d77d7c9b9405f7397c6fbdffbfc3963670

[Peter Peterson]

Re #8432. Moved some param checking to the init stage of things.

Changeset: 918cca01821d4ae492b26542421413e94945cab6

[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

[Peter Peterson]

Re #8432. Refactored code to clarify what is going on a bit better.

Changeset: 0f901c01575deaba8a47c55cfcf2d0c8fd3d650e

[Peter Peterson]

Re #8432. Exchanged function string into a function pointer.

Changeset: 8727936349d94bd8fa61f8b0116d9178dce95310

[Peter Peterson]

Re #8432. Converted ties to the function pointer.

Changeset: 3e655a2a2b6b40956139dc835ac2c3f720c8b74e

[Peter Peterson]

Re #8432. Moved constraints to use a factory.

Changeset: b86d6cb404a9627374f78a0a27c8794fac356a18

[Peter Peterson]

Re #8432. Grouping parameters together to guide the user.

Changeset: c6c8c98dd2fa3c20d9e18601b8b18f8df8d2a0e6

[Peter Peterson]

Re #8432. Changed function attribute names to be string constants.

Changeset: 180e2f86b03aa468889139baf5b1ff7abe130abc

[Peter Peterson]

Re #8432. Renamed member variable to follow coding conventions.

Changeset: c8a92e09909ce78b665a10cc1b7c32b5b9d5bfe4

[Peter Peterson]

Re #8432. Changed from push_back to assign.

Changeset: 2388938809a9985cf74df99d48854d4b52ac425d

[Peter Peterson]

Re #8432. Change how the peaks workspace is generated and stored.

Changeset: ef263a648a7bb7e36a49165746615e0a472954be

[Peter Peterson]

Re #8432. Renaming instance variables.

Changeset: 0d9d8232eb1b1cf45c690056a2b1f52f127d08f3

[Peter Peterson]

Re #8432. Added copy constructor for UnitCell pointers.

Changeset: dc5e61ecb9571bd54634080492047ee64497dd6d

[Peter Peterson]

Re #8432. Added additional constructor and qFromHKL method.

Changeset: 45616fd12053e93d9f3eb5ad77402a5a4c899d22

[Peter Peterson]

Re #8432. Reworked finction1D to use other functions.

Changeset: 325790cc179a8c8de0bd76a1577594d688600b03

[Peter Peterson]

Re #8432. Used the wrong numerical constant.

Changeset: 193193bddc0157e9ad4ec29e58b1a88a90db4799

[Peter Peterson]

Re #8432. Added weighting to getting the peaks right.

Changeset: 61f88e4bdb8fa7df6c80e52f8b3e56da465c1671

[Peter Peterson]

Re #8432. Local constant for 2pi.

Changeset: e32067aa70e6fad043d0b9f1e6fca8abf5c2d5ab

[Peter Peterson]

Re #8432. Removing debug print statement.

Changeset: a4736e489d740f242da521ac935bc876eb887bed

[Peter Peterson]

Re #8432. Minor cleanup like adding const

Changeset: 0834ff8fdd47aa30a9b9f11e657cfafbef0e942a

[Peter Peterson]

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.

[Vickie Lynch]

Merge remote branch 'origin/bugfix/8432_scdcalibratepanels'

Full changeset: ​5fb852c27ebb21885c354c1b3be3938b371c22d7

[Stuart Campbell]

This ticket has been transferred to github issue ​9276