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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)


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.


Typedef Documentation

typedef struct axis Axis
 

typedef struct bond Bond
 

typedef struct bondlist Bondlist
 

typedef struct elementsummary ElementSummary
 

typedef struct plane Plane
 


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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