PROFASI  Version 1.5
Public Member Functions | List of all members
prf::Shape Class Reference

Represents an abstract shape in space defined by a set of points. More...

#include <Shape.hh>

Public Member Functions

 Shape ()
 Create an empty Shape object.
 
 Shape (unsigned int i)
 Shape object with i points.
 
void Resize (unsigned int i)
 
void Point (int i, const Vector3 &v)
 Specify the location of i'th point.
 
Vector3 Point (int i) const
 Get the location of the i'th point.
 
PointRepresentation & Points ()
 Return the whole vector of points.
 
int NPoints () const
 Number of Points.
 
void Translate (const Vector3 &t)
 
void Rotate (double th, const Vector3 &ax)
 Rotate shape by angle th about axis ax, through center of mass.
 
void Scale (double xscl, double yscl, double zscl)
 Scale x, y and z directions with different factors.
 
void Apply1 (Matrix< double > &mtR)
 Linear transformation by applying a matrix R on every vector.
 
void Apply2 (Matrix< double > &mtR)
 More linear transformation by applying a matrix R on every vector.
 
virtual void Save (const char *fln)
 Save shape in a file.
 
void find_cm ()
 find center of mass
 
void find_and_move_to_cm ()
 Find CMS and translate coordinates such that it is at origin.
 
Vector3 center_of_mass () const
 Get center of mass.
 
double gyr_r2 () const
 Get radius of gyration.
 

Detailed Description

The Shape is a helper class for the similarity measure RMSD. A shape in space is defined by the coordinates of an enumerated set of points. A Shape can be tranlated and rotated in space, and in general acted upon by a linear transformation.

Member Function Documentation

void Shape::Apply1 ( Matrix< double > &  mtR)

Assumes that for mtR, the coordinates are column vectors

void Shape::Apply2 ( Matrix< double > &  mtR)

Assumes that for mtR, the coordinates are row vectors

void Shape::Resize ( unsigned int  i)

Change number of points to i

void Shape::Translate ( const Vector3 t)

translate shape by vector t


The documentation for this class was generated from the following files:

PROFASI: Protein Folding and Aggregation Simulator, Version 1.5
© (2005-2016) Anders Irbäck and Sandipan Mohanty
Documentation generated on Mon Jul 18 2016 using Doxygen version 1.8.2