ObjCryst::ScatteringComponent Struct Reference

A scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower. More...

List of all members.

Public Member Functions
bool	operator== (const ScatteringComponent &rhs) const
bool	operator!= (const ScatteringComponent &rhs) const
void	Print () const
	Print one line oabout this component.

Public Attributes
REAL	mX
	Coordinates of scattering positions i the crystal with the corresponding occupancy.
REAL	mY
REAL	mZ
REAL	mOccupancy
const ScatteringPower *	mpScattPow
	The ScatteringPower associated with this position.
REAL	mDynPopCorr
	Dynamical Population Correction.

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Detailed Description

A scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower.

Also given is the

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Member Data Documentation

REAL ObjCryst::ScatteringComponent::mDynPopCorr

mutable

Dynamical Population Correction.

The population of any atom is given by mOccupancy*mDynPopCorr. mPopu is the real mOccupancy (0<.<1), and should be the only one used during a refinement. However during a model search for the structure, atoms may fall unexpectedly in a special position or with an overlap of two atoms (the shared oxygen between two polyhedras, for example). In these cases it is necessary to dynamically correct the population during the generation of structural models. See also Crystal::CalcDynPopCorr

Note:

this parameter is mutable, and is computed by the Crystal object

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

• ScatteringPower.h