Changeset 5f1d021 for molecuilder/src/vector.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@…>

File:

• molecuilder/src/vector.cpp (modified) (1 diff)

molecuilder/src/vector.cpp

@@ -276 +276 @@
   temp.SubtractVector(PlaneOffset);
   double sign = temp.ScalarProduct(PlaneNormal);
-  sign /= fabs(sign);
+  if (fabs(sign) > MYEPSILON)
+    sign /= fabs(sign);
+  else
+    sign = 0.;
 
   return (temp.Norm()*sign);