Modify the underlying FindUB_UsingMinMaxD method to use FFTs to identify plane normals.

[Dennis Mikkelson]

Currently, the FindUB_UsingMinMaxD method tests r*Dir for a large number of r values, to search for the minimum r value that indexes peaks in a possible plane normal direction. This works fairly well for a small number of peaks, but is quite expensive for a large number of peaks. The Rossmann approach of using a 1D FFT of projected Q-values may work better for a large number of peaks.

[Nick Draper]

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

[Dennis Mikkelson]

In [14879]:

Added method IndexingUtils::GetMagFFT() and test.
refs #3665

[Dennis Mikkelson]

In [14880]:

Use #define to set array size to avoid
error on Windows.
refs #3665

[Dennis Mikkelson]

In [15107]:

Added methods GetFirstMaxIndex() and FormUB_From_abc_Vectors()
to better modularize the computation. GetFirstMaxIndex() is
needed for FFT based indexing.
Now check for zero vector in GetIndexedPeaks_1D().
refs #3665

[Dennis Mikkelson]

In [15355]:

Reduced threshold to 1e-12 for the determinant of UB
in CheckUB() method.
Minor fix for documentation.
refs #3665

[Dennis Mikkelson]

In [15359]:

Updating IndexingUtilsTest to correspond to
modified IndexingUtils::CheckUB().
refs #3665

[Dennis Mikkelson]

Added method NumberIndexed_1D() to IndexingUtils.

Added support method and corresponding test for FFT based auto-indexing. refs #3665

Changeset: 5d8d6fea8e204051696d0614135e745cd49233ae

[Dennis Mikkelson]

Added method DiscardDuplicates() to IndexingUtils.

Added support method and corresponding test for FFT based auto-indexing. refs #3665

Changeset: 2c41d233c3a64a9d8543939465571cb711aba56e

[Dennis Mikkelson]

Added method FFTScanFor_Directions() to Indexing Utils.

Adding support method and corresponding test for FFT based auto-indexing. refs #3665

Changeset: c7b2d1e0b419cf769580742de043617b118f871c

[Dennis Mikkelson]

Added method NumberIndexed_3D() to IndexingUtils.

Adding support method and corresponding test for FFT based auto-indexing. refs #3665

Changeset: 19aa6e79c77ee1184d0e129c3584c5319bc45c68

[Dennis Mikkelson]

Added method FormUB_From_abc_Vectors() using minimum volume.

Adding support method and corresponding test for FFT based auto-indexing. refs #3665

Changeset: c137c34543dc2acfb0978262f53e99c0d7673731

[Dennis Mikkelson]

Added method Find_UB() that uses FFTs to identify possible a,b,c vectors.

Adding support method and corresponding test for FFT based auto-indexing. refs #3665

Changeset: 93535fa3286083cdb1072d24214a8ae62d5f1663

[Dennis Mikkelson]

Adding FindUBUsingFFT algorithm and test.

This is the algorithm "wrapper" around the IndexingUtils::FindUB method that uses FFTs to find a UB matrix, given a list of peaks and bounds on the lattice parameters. This could probably replace the FindUBUsingMinMaxD algorithm, after a trial period in the "real world". refs #3665

Changeset: a4aee26387261c21fdffd61f2b4ef802bbf00c7b

[Dennis Mikkelson]

UB returned by FFT based indexing will now be right handed.

The real space unit cell vectors a,b,c corresponding to the UB constructed will now always form a right handed coordinate system. refs #3665

Changeset: 6fe292a84e92270f2f996ed77a4cbba6234fd1a9

[Nick Draper]

Moved to iteration 33 at iteration 32 code freeze

[Dennis Mikkelson]

This functionality has been added via a new algorithm FindUBUsingFFT, and underlying support code. The original algorithm, FindUBUsingMinMaxD is still present but may not be needed in the future, since the FindUBUsingFFT algorithm generally works better.

[Vickie Lynch]

Tested with 500 peaks and it runs in 2 seconds with correct lattice parameters.

[Stuart Campbell]

This ticket has been transferred to github issue ​4512