Changeset 5f1d021 for molecuilder/src/molecule_geometry.cpp

Timestamp:

Nov 4, 2009, 6:15:10 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

ec70ec

Parents:

20895b

git-author:

Frederik Heber <heber@…> (11/04/09 18:11:09)

git-committer:

Frederik Heber <heber@…> (11/04/09 18:15:10)

Message:

Periodic variants of AnalysisPair...() implemented.

• BUGFIX: Vector::DistanceToPlane() - we did not check whether sign is 0.
• NOTE: Due to changes in Vector::DistanceToPlane() with sign, Unit test AnalysisCorrelationToSurfaceUnitTest had to be changed:
  • we now have bin -0.5 filled with 1 (instead of 0.) and -0.288 instead of 0.288
  • find() replaced by lower_bound
• new functions: PeriodicPairCorrelation(), PeriodicCorrelationToPoint(), PeriodicCorrelationToSurface()
  • each has a ranges[NDIM] argument with specifies the neighbours to scan: [ -ranges[i], ranges[i] ]
  • the atom::node is periodically translated to each periodic cell and the distance calculated.
• NOTE: make check was broken before due to implementation of Periodic variants as normal ones (yielding more points that expected in unit test).

Signed-off-by: Frederik Heber <heber@…>

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