SetSampleMaterial improvements

[Peter Peterson]

Chatted with Christina a Xiaoping today and many things were pointed out concerning SetSampleMaterial and some related algorithms.

1. SetSampleMaterial should print units on the values being set
2. SetSampleMaterial should work on a peaks workspace
3. SetSampleMaterial should get the unit cell volume from the lattice if it is already attached to the workspace
4. Clarify language concerning units of SampleNumberDensity
5. Modify gui for SetSampleMaterial and help so it is clearer which parameters override which
6. The logging of values should not abbreviate "Cross Section" as "X Section" as some people interpret it to mean the values for x-rays
7. The scattering cross section does not appear to generate the correct value for "K1-C6-O6". Verify the value and fix the bug.
8. Setting the chemical formula from C to C60 should do the same thing, currently C60 doesn't work.

[Peter Peterson]

Point 8: the C60 thing is an issue with Material that has its own ticket now #7299.

[Peter Peterson]

Re #7279. Centralized logging the material information.

Changeset: eda7e5895614507554517ed320a809df1d443635

[Peter Peterson]

Re #7279. Fixing up the whitespace.

Changeset: f95f875d939eb288ee2e7c196bebfc6d600e63c5

[Peter Peterson]

Re #7279. Fixed bug in calculations and made rho override correct.

Changeset: 31bc4636e71885d83fef01c2966c2a2389fe8a2a

[Peter Peterson]

Re #7279. Improved documentation of SampleNumberDensity parameter.

Changeset: 82a4938f6ffc4c8601128b7e670a673b2a5a2deb

[Peter Peterson]

Re #7279. Modified print to not show a_number for isotopic averages.

Changeset: 3693f3c9d6f5171ce7b982c1465609babfd4ac56

[Peter Peterson]

Re #7279. Make calculating rho more rhobust.

Also added enabling and disabling parameters to make it clearer to the user what is going on.

Changeset: abf3b50a788649320778f2409d8b477c38c44eee

[Peter Peterson]

Re #7279. Added some math operators to NeutronAtom.

They are there to make SetSampleMaterial more readable.

Changeset: 6746f689e66ac87a9197fd95bba02995083d023f

[Peter Peterson]

Re #7279. Using new math operators for NeutronAtom.

Changeset: ea310d3f5d5380ef70189cca596f5e576d0ddc05

[Peter Peterson]

Re #7279. Fairly major reworking of SetSampleMaterial.

• Collapsed the if/else try/catch tree
• Factored out some code into a separate function
• Adding more verification and guidance of input parameters.

Changeset: 41bcb8c52fef06fc0af23f64725b65a953739425

[Peter Peterson]

Re #7279. Moved implementation from header into source file.

Changeset: 3d0b57313e5756689e1df493054df717ca01ada6

[Peter Peterson]

Re #7279. Modifying unit test results to reflect bugfix.

Changeset: abc32dc8f5604972b83149cd0b6d17823b770f19

[Peter Peterson]

This is on ​feature/7279_SetSampleMaterial_improvements

To test just try out all of the things in the ticket description.

[Peter Peterson]

Re #7279. Fixed unit test that originally worked on my machine.

Changeset: bf7dedf8fe18fb368d7144c3f449e0c1d6907d3f

[Peter Peterson]

Re #7279. Modified test values to reflect total scattering changes.

Martyn said it was the right thing to do and I always listen to him.

Changeset: 573bfdc5d1d79a307ccce29e36bfdd6d4662d9c5

[Peter Peterson]

Same branch and testing notes as before, except the build servers now give it a thumbs up.

[Alex Buts]

Big job and algorithm seems mainly works and certainly look better.

For some reasons does not like Fe60 isotope as attempting to set oxide as (Fe60)2-O3 generates strange cross-section values. Fe56 works fine. Can not identify importance of the former, so pass on main purpose.

[Stuart Campbell]

This ticket has been transferred to github issue ​8125