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ObjCryst::ZPolyhedron Class Reference

\class ZPolyhedron include.h ObjCryst/ZScatterer.h ZPolyhedron: a Scatterer to describe polyhedras such as octahedron, tetrahedron, square plane, etc... These are ZScatterer objects, so that even if they are initialized with constraints, these can be removed to make any configuration. More...

#include <ZScatterer.h>

Inheritance diagram for ObjCryst::ZPolyhedron::

ObjCryst::ZScatterer ObjCryst::Scatterer ObjCryst::RefinableObj List of all members.

Public Methods

 ZPolyhedron (const RegularPolyhedraType type, const Crystal &cryst, const double x, const double y, const double z, const string &name, const ScatteringPower *centralAtomPow, const ScatteringPower *periphAtomPow, const double centralPeriphDist, const double ligandPopu=1, const double phi=0., const double chi=0., const double psi=0.)
 ZPolyhedron constructor. More...

virtual ZPolyhedron * CreateCopy () const
  so-called Virtual copy constructor, needed to make copiesof arrays of Scatterers.


Private Attributes

RegularPolyhedraType mPolyhedraType

Detailed Description

\class ZPolyhedron include.h ObjCryst/ZScatterer.h ZPolyhedron: a Scatterer to describe polyhedras such as octahedron, tetrahedron, square plane, etc... These are ZScatterer objects, so that even if they are initialized with constraints, these can be removed to make any configuration.


Constructor & Destructor Documentation

ZPolyhedron const RegularPolyhedraType    type,
const Crystal   cryst,
const double    x,
const double    y,
const double    z,
const string &    name,
const ScatteringPower   centralAtomPow,
const ScatteringPower   periphAtomPow,
const double    centralPeriphDist,
const double    ligandPopu = 1,
const double    phi = 0.,
const double    chi = 0.,
const double    psi = 0.
 

ZPolyhedron constructor.

Parameters:
type  : OCTAHEDRON, TETRAHEDRON,...
cryst  : a crystal is necessary to transform the orthornormal coordinates (in which the relative atom positions are computed) to fractional ones.
x,y,z  : fractional coordinates of the center of the polyhedra
name  : name of the Polyhedra ('WO6','TaSe4_a', 'Tetra01'...). The name can have any format but spaces should be avoided, since it will generate problems when reading the names from a file. And there must not be identical name for two scatterers in a given crystal object.
periphAtomPow,centralAtomPow:  the ScatteringPower corresponding to the central and peripheral atoms, respectively.
centralPeriphDist:  the distance, in angstroems, from the central to the peripheral atoms
ligandPopu  : the relative population of ligand atoms, equal to 1/n if ligand atoms are shared by n polyhedra. If you are using the 'Dynamical Polpulation Correction', then keep this parameter to 1.
phi,chi,psi:  initial angles for this polyhedron


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