Changeset 20895b for molecuilder/src/molecule_geometry.cpp

Timestamp:

Nov 4, 2009, 5:34:05 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

5f1d021

Parents:

c1b76e

Message:

Extension to the periodic boundary case for analysis_correlation.cpp

• Distance() -> PeriodicDistance(): PairCorrelation(), CorrelationToPoint(), CorrelationToSurface()
• CorrelationToSurface() - goes through periodic cells given by a ranges variable and puts into map as well.
• const: ReturnFullMatrixforSymmetric() and InverseMatrix() now have const * const parameter
• InverseMatrix() shifted from class Vector into helpers.cpp
• adapted due to InverseMatrix(): molecule::CenterInBox(), molecule::BoundInBox(), molecule::TranslatePeriodically()
• new function: RDET3(), RDET2() (former #define's)
• FIX: molecule::CorrectBondDegree() would loop eternally, if bonds cannot be fully corrected.
• FIX for NULL return: Tesselation::FindClosestTrianglesToPoint(), Tesselation::GetCircleOfConnectedPoints()
• FIX: Vector::DistanceToPlane() - did not give correct sign before according to PlaneNormal orientation

other stuff:

• less output: BondedParticle::CorrectBondDegree(), molecule::CyclicStructureAnalysis()

File:

• molecuilder/src/molecule_geometry.cpp (modified) (3 diffs)

molecuilder/src/molecule_geometry.cpp

@@ -24 +24 @@
 {
   bool status = true;
-  Vector x;
   const Vector *Center = DetermineCenterOfAll(out);
   double *M = ReturnFullMatrixforSymmetric(cell_size);
-  double *Minv = x.InverseMatrix(M);
+  double *Minv = InverseMatrix(M);
 
   // go through all atoms
@@ -46 +45 @@
 {
   bool status = true;
-  Vector x;
   double *M = ReturnFullMatrixforSymmetric(cell_size);
-  double *Minv = x.InverseMatrix(M);
+  double *Minv = InverseMatrix(M);
 
   // go through all atoms
@@ -231 +229 @@
 void molecule::TranslatePeriodically(const Vector *trans)
 {
-  Vector x;
   double *M = ReturnFullMatrixforSymmetric(cell_size);
-  double *Minv = x.InverseMatrix(M);
+  double *Minv = InverseMatrix(M);
 
   // go through all atoms