Changeset 20895b for molecuilder/src/helpers.hpp

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/helpers.hpp (modified) (2 diffs)

molecuilder/src/helpers.hpp

@@ -18 +18 @@
 #include <fstream>
 
+#include "defs.hpp"
 #include "memoryallocator.hpp"
+
+/********************************************** definitions *********************************/
+
+// some algebraic matrix stuff
+double RDET3(const double a[NDIM*NDIM]);
+double RDET2(const double a[4]);
+double RDET2(const double a0, const double a1, const double a2, const double a3);
 
 /********************************************** helpful functions *********************************/
@@ -49 +57 @@
 bool IsValidNumber( const char *string);
 int CompareDoubles (const void * a, const void * b);
-double * ReturnFullMatrixforSymmetric(double *cell_size);
+double * ReturnFullMatrixforSymmetric(const double * const cell_size);
+double * InverseMatrix(const double * const A);
 void performCriticalExit();