Changeset 478683 for molecuilder/src/analysis_correlation.hpp

Timestamp:

Jan 26, 2010, 12:52:31 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

8d0b25, d34341

Parents:

551a58

Message:

GetDistanceToSurface() separated, filling now with water instead of boron, DissectMoleculeIntoConnectedSubgraphs() now working on list of molecules instead of single one.

• MoleculeListClass::DissectMoleculeIntoConnectedSubgraphs() so far was working on a single molecule (given by parameter) instead of the list already contained in the list of its class.
• Tesselation::GetDistanceSquaredToSurface() is split up into function of same name, which calls finds the closest triangle and calls Tesselation::GetDistanceSquaredToTriangle() which contains the former code.
• PeriodicCorrelationToSurface() was adapted to the above split.
• in tesselation.cpp lots of list<> and set<>s were replaced by the already present and appropriate define's.

• small verbosity changes in: MatrixContainer::ParseMatrix(), TesselPoint::TesselPoint(), TesselPoint::~TesselPoint(), PointCloud::PointCloud(), PointCloud::~PointCloud(), Tesselation::GuessStartingTriangle(), BondGraph::LoadBondLengthTable() (status of parsing gives appropriate message).

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

File:

• molecuilder/src/analysis_correlation.hpp (modified) (1 diff)

molecuilder/src/analysis_correlation.hpp

@@ -53 +53 @@
 double GetBin ( const double value, const double BinWidth, const double BinStart );
 void OutputCorrelation( ofstream * const file, const BinPairMap * const map );
-void OutputPairCorrelation( ofstream * const file, const BinPairMap * const map );
-void OutputCorrelationToPoint( ofstream * const file, const BinPairMap * const map );
-void OutputCorrelationToSurface( ofstream * const file, const BinPairMap * const map );
+void OutputPairCorrelation( ofstream * const file, const PairCorrelationMap * const map );
+void OutputCorrelationToPoint( ofstream * const file, const CorrelationToPointMap * const map );
+void OutputCorrelationToSurface( ofstream * const file, const CorrelationToSurfaceMap * const map );