PointCollection Class Reference

Abstract class of collections(group) of points in 3D space. More...

#include <vec3d.h>

Inheritance diagram for PointCollection:

List of all members.

Public Member Functions
virtual PointIterator *	GetPointIterator ()=0
	create Point Interator and return pointer (should be deleted when done)
virtual int	GetPtNum ()=0
	Get total of number of points in the collection.
int	IsWithinRadius (Vec3D *pptr, double limit)
	Check if the point is within radius limit from the points of the collection.
Static Public Member Functions
int	Superimpose (PointCollection &grp1, PointCollection &grp2, HaMat_double &rot_mat, HaVec_double &transl_vec, double &eps)

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Detailed Description

Abstract class of collections(group) of points in 3D space.

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Member Function Documentation

int PointCollection::Superimpose (  PointCollection &  grp1, PointCollection &  grp2, HaMat_double &  rot_mat, HaVec_double &  transl_vec, double &  eps )  [static]

return rotation matrix translation vector and < sum of deviation squares (eps) calls fortran subroutine fitstr(nat,xfmol,xsmol,eps,irot,rot_mat,trans_mat,work1,work2) nat - number of atoms xfmol(3*nat), xsmol(3*nat) - atomic coord. arrays (x,y,z etc) work1(2*NR)- working array , work2(NR+3*NR+3*NR) - working array eps = 0.5*W*(X-XP)**2 - in matched orientation irot = 1 - in a successful run, 0 - in a failure rot_mat(3,3) - rotation matrix trans_mat(3) -translational vector such that to restore xfmol: xfmol(i,j) ~= R(i,k) xsmol(k) +cc(i)

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

• vec3d.h
• vec3d.cpp

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