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MeasureSymmetry.h File Reference

#include "ResizeArray.h"

Go to the source code of this file.

Compounds
struct	axis
struct	bond
struct	bondlist
struct	elementsummary
struct	plane
class	Symmetry
Defines
#define	SKIP_IDENTICAL   1
#define	NOSKIP_IDENTICAL   0
#define	PRINCIPAL_AXIS   1
#define	PERPENDICULAR_AXIS   2
#define	MAXORDERCN   8
Typedefs
typedef plane	Plane
typedef axis	Axis
typedef elementsummary	ElementSummary
typedef bond	Bond
typedef bondlist	Bondlist
Functions
int	measure_trans_overlap (AtomSel *sel, MoleculeList *mlist, const Matrix4 *trans, float sigma, bool skipident, int maxnatoms, float &overlap)
	Calculate the structural overlap of a selection with a copy of itself that is transformed according to a given transformation matrix. Returns the normalized sum over all gaussian function values of the pair distances between atoms in the original and the transformed selection. More...
int	measure_pointset_overlap (const float *posA, int natomsA, int *flagsA, const float *posB, int natomsB, int *flagsB, float sigma, float pairdist, float &similarity)

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Define Documentation

#define MAXORDERCN   8

Definition at line 50 of file MeasureSymmetry.h. Referenced by Symmetry::Symmetry.

#define NOSKIP_IDENTICAL   0

Definition at line 43 of file MeasureSymmetry.h. Referenced by Symmetry::score_axis, Symmetry::score_inversion, Symmetry::score_plane, Symmetry::score_rotary_reflection, and vmd_measure_trans_overlap.

#define PERPENDICULAR_AXIS   2

Definition at line 47 of file MeasureSymmetry.h. Referenced by vmd_measure_symmetry.

#define PRINCIPAL_AXIS   1

Definition at line 46 of file MeasureSymmetry.h. Referenced by vmd_measure_symmetry.

#define SKIP_IDENTICAL   1

Definition at line 42 of file MeasureSymmetry.h.

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Typedef Documentation

typedef struct axis Axis

typedef struct bond Bond

typedef struct bondlist Bondlist

typedef struct elementsummary ElementSummary

typedef struct plane Plane

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Function Documentation

int measure_pointset_overlap (  const float *    posA, int    natomsA, int *    flagsA, const float *    posB, int    natomsB, int *    flagsB, float    sigma, float    pairdist, float &    similarity )

Definition at line 4417 of file MeasureSymmetry.C.

int measure_trans_overlap (  AtomSel *    sel, MoleculeList *    mlist, const Matrix4 *    trans, float    sigma, bool    skipident, int    maxnatoms, float &    overlap )

Calculate the structural overlap of a selection with a copy of itself that is transformed according to a given transformation matrix. Returns the normalized sum over all gaussian function values of the pair distances between atoms in the original and the transformed selection. Definition at line 4395 of file MeasureSymmetry.C. Referenced by vmd_measure_trans_overlap.

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