Provide an algorithm to choose a conventional cell given a reduced cell. (Scalar)

[Dennis Mikkelson]

After a proper Niggli reduced cell has been found, it is necessary in many cases to allow the user to choose a corresponding conventional cell.

[Nick Draper]

Bulk move of tickets to iteration 31 at the iteration 30 code freeze

[Dennis Mikkelson]

Added support class for finding conventional cell.

refs #3666

Changeset: 13b13701c54f1b322c0bb203489b9848e11dad1b

[Nick Draper]

Moved to iteration 33 at iteration 32 code freeze

[Dennis Mikkelson]

Added ScalarUtils class, to support choosing conventional cell

Added new class (ScalarUtils), tests and some updates to supporting classes. This puts in place the main classes needed for algorithms to choose conventional cells given a Niggli reduced cell. refs #3666

Changeset: f0a2ee6440fbe7b728a5415af6565876b97f1bbc

[Dennis Mikkelson]

Replace fmin with std::min for windows.

fmin not found in windows builds. refs #3666

Changeset: 7ebfa256f35b37f86c0777e9016b96f0cc9bf4e1

[Dennis Mikkelson]

Replace Kernel::DblMatrix with DblMatrix for Windows build

refs #3666

Changeset: 8d54b921457a2ba4d9d69d88ca36221068a83f90

[Dennis Mikkelson]

Remove unused exception variable (fix windows warning)

refs #3666

Changeset: e2a59e009250a564a451edbd24563f003e9280a5

[Dennis Mikkelson]

Add initial version of ShowPossibleCells

ShowPossibleCells displays a list of possible conventional cells corresponding to a Niggli reduced cell UB in a peaks workspace. refs #3666

Changeset: a4dc2d3e8abcfc4aa47cce0b68bc90661f540baa

[Dennis Mikkelson]

Add GetLatticeParamterString() convenience method

refs #3666

Changeset: f3168d2a81bfcf885e1f11a0644b56bb558041e5

[Dennis Mikkelson]

Removed redundant clone() of BoundedValuator

refs #3666

Changeset: cfcc79433895c07232292fd090df7136eb296ceb

[Dennis Mikkelson]

Remove unused variable

Refs #3666

Changeset: f720fb5e4c37712406a71de8253968ec974e813c

[Dennis Mikkelson]

Add GetLatticeParamterString() convenience method

refs #3666

Changeset: f3168d2a81bfcf885e1f11a0644b56bb558041e5

[Dennis Mikkelson]

Removed redundant clone() of BoundedValuator

refs #3666

Changeset: cfcc79433895c07232292fd090df7136eb296ceb

[Dennis Mikkelson]

Remove unused variable

Refs #3666

Changeset: f720fb5e4c37712406a71de8253968ec974e813c

[Dennis Mikkelson]

This will be done by a combination of three algorithms:

ShowPossibleCells--Show possible conventional cell corresponding to a Niggli reduced cell.

SelectCellOfType--Change the UB corresponding to a Niggli reduced cell to a conventional cell with a specified lattice type and centering.

SelectCellWithForm--Change the UB corresponding to a Niggli reduced cell to the conventional cell with a particular form number, as listed by ShowPossibleCells.

NOTE: All of these methods only apply to the UB stored in the PeaksWorkspace, provided that UB corresponds to a Niggli reduced cell. A Niggli cell is produced by FindUBUsingFFT or FindUBUsingMinMaxD. If the cell is NOT a Niggli cell, the list of possible conventional cells will be non-sense.

[Janik Zikovsky]

OK I've used all 3 of these algorithms with real TOPAZ data and it all works very nicely; as long as you know that you need to use FindUBUsingFFT, then ShowPossibleCells, then SelectCellOfType.

I've made ticket #5227 to roll all of these methods into one friendly GUI.

[Janik Zikovsky]

BTW: Is there a way to test if the input unit cell is a Niggli reduced cell and give a warning if it isn't?

[Stuart Campbell]

This ticket has been transferred to github issue ​4513