ObjCryst::ScatteringPowerSphere Class Reference

\ brief ScatteringPower for a spherical particule More...

Inheritance diagram for ObjCryst::ScatteringPowerSphere:

[legend]Collaboration diagram for ObjCryst::ScatteringPowerSphere:

[legend]List of all members.

Public Member Functions
	ScatteringPowerSphere ()
	Default constructor.
	ScatteringPowerSphere (const string &name, const REAL radius, const REAL bIso=1.0)
	constructor
	ScatteringPowerSphere (const ScatteringPowerSphere &old)
	~ScatteringPowerSphere ()
void	Init (const string &name, const REAL radius, const REAL bIso=1.0)
virtual const string &	GetClassName () const
	Name for this class ("RefinableObj", "Crystal",...).
virtual CrystVector_REAL	GetScatteringFactor (const ScatteringData &data, const int spgSymPosIndex=0) const
	Get the Scattering factor for all reflections of a given ScatteringData object.
virtual REAL	GetForwardScatteringFactor (const RadiationType) const
	Get the scattering factor at (0,0,0).
virtual CrystVector_REAL	GetTemperatureFactor (const ScatteringData &data, const int spgSymPosIndex=0) const
	Get the temperature factor for all reflections of a given ScatteringData object.
virtual CrystMatrix_REAL	GetResonantScattFactReal (const ScatteringData &data, const int spgSymPosIndex=0) const
	Get the real part of the resonant scattering factor.
virtual CrystMatrix_REAL	GetResonantScattFactImag (const ScatteringData &data, const int spgSymPosIndex=0) const
	Get the imaginary part of the resonant scattering factor.
REAL	GetRadius () const
	Return the physical radius of this type of scatterer (for 3D display purposes).
virtual void	Print () const
virtual void	XMLOutput (ostream &os, int indent=0) const
	Output to stream in well-formed XML.
virtual void	XMLInput (istream &is, const XMLCrystTag &tag)
	Input From stream.
Private Member Functions
virtual void	InitRefParList ()
Private Attributes
REAL	mBiso
	Isotropic temperature B-factor.
REAL	mRadius
	Radius of the sphere.

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Detailed Description

\ brief ScatteringPower for a spherical particule

This can be used to modelize the form factor of disordered (or low-resolution) of fullerene-type compounds, where all atoms are located on a sphere.

This actually modelizes a spherical distribution of a single electron, so to modelize C60 the occupancy must be set to 60*6.

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Constructor & Destructor Documentation

ObjCryst::ScatteringPowerSphere::ScatteringPowerSphere (   )

Default constructor.

ObjCryst::ScatteringPowerSphere::ScatteringPowerSphere (  const string &  name, const REAL  radius, const REAL  bIso = 1.0 )

constructor Parameters: name  : name of the ScatteringPower ('C60','France 98'...). The name can have any format nbAtom:  the number of atoms biso  : Isotropic thermic coefficient AxisLengthX,AxisLengthY,AxisLengthZ:  length of the different main axis of the ellipsoid symbol:  the symbol of the element associated to this fullerene. By default it is assumed to be carbon

ObjCryst::ScatteringPowerSphere::ScatteringPowerSphere (  const ScatteringPowerSphere &  old  )

ObjCryst::ScatteringPowerSphere::~ScatteringPowerSphere (   )

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Member Function Documentation

virtual const string& ObjCryst::ScatteringPowerSphere::GetClassName (   )  const [virtual]

Name for this class ("RefinableObj", "Crystal",...). This is only useful to distinguish different classes when picking up objects from the RefinableObj Global Registry Reimplemented from ObjCryst::ScatteringPower.

virtual REAL ObjCryst::ScatteringPowerSphere::GetForwardScatteringFactor (  const  RadiationType  )  const [virtual]

Get the scattering factor at (0,0,0). Used for scatterer (electron, nucleus) density generation. Implements ObjCryst::ScatteringPower.

REAL ObjCryst::ScatteringPowerSphere::GetRadius (   )  const [virtual]

Return the physical radius of this type of scatterer (for 3D display purposes). Warning: this may be removed later. Implements ObjCryst::ScatteringPower.

virtual CrystMatrix_REAL ObjCryst::ScatteringPowerSphere::GetResonantScattFactImag (  const ScatteringData &  data, const int  spgSymPosIndex = 0 )  const [virtual]

Get the imaginary part of the resonant scattering factor. Returns: a matrix where each row corresponds to each wavelength (currently only monochromatic experiments are made so there is only one row), and each column corresponds to each reflection only if the scattering term is anisotropic, which is not the case so far... Parameters: data:  the ScatteringData object, giving access to all the reflections, and a list of wavelengths. spgSymPosIndex:  if the ScatteringPower is anisotropic, then the different symmetrics will not have the same scattering power for all reflections. This parameter is the index of the symmetric position in the Spacegroup. If spgSymPosIndex=-1, the isotropic values are returned. Warning: There is no anisotropic code yet, so spgSymPosIndex is simply ignored so far , but the design of this function is general for any anisotropic scattering. Implements ObjCryst::ScatteringPower.

virtual CrystMatrix_REAL ObjCryst::ScatteringPowerSphere::GetResonantScattFactReal (  const ScatteringData &  data, const int  spgSymPosIndex = 0 )  const [virtual]

Get the real part of the resonant scattering factor. Returns: a matrix where each row corresponds to each wavelength (currently only monochromatic experiments are made so there is only one row), and each column corresponds to each reflection only if the scattering term is anisotropic, which is not the case so far... Parameters: data:  the ScatteringData object, giving access to all the reflections and a list of wavelengths). spgSymPosIndex:  if the ScatteringPower is anisotropic, then the different symmetrics will not have the same scattering power for all reflections. This parameter is the index of the symmetric position in the Spacegroup. If spgSymPosIndex=-1, the isotropic values are returned. Warning: There is no anisotropic code yet, so spgSymPosIndex is simply ignored so far , but the design of this function is general for any anisotropic scattering. Implements ObjCryst::ScatteringPower.

virtual CrystVector_REAL ObjCryst::ScatteringPowerSphere::GetScatteringFactor (  const ScatteringData &  data, const int  spgSymPosIndex = 0 )  const [virtual]

Get the Scattering factor for all reflections of a given ScatteringData object. Returns: a vector with the scattering factor for all reflections, in the same order as in the ScatteringData object. This format is independent of the radiation type (X-Ray, neutron..). Parameters: data:  the ScatteringData object, giving access to all the reflections. spgSymPosIndex:  if the ScatteringPower is anisotropic, then the different symmetrics will not have the same scattering power for all reflections. This parameter is the index of the symmetric position in the Spacegroup. If spgSymPosIndex=-1, the isotropic values are returned. Warning: There is no anisotropic code yet, so spgSymPosIndex is simply ignored so far , but the design of this function is general for any anisotropic scattering. Implements ObjCryst::ScatteringPower.

virtual CrystVector_REAL ObjCryst::ScatteringPowerSphere::GetTemperatureFactor (  const ScatteringData &  data, const int  spgSymPosIndex = 0 )  const [virtual]

Get the temperature factor for all reflections of a given ScatteringData object. Returns: a vector with the temperature factor for all reflections, in the same order as in the ScatteringData object. Parameters: data:  the ScatteringData object, giving access to all the reflections. spgSymPosIndex:  if the ScatteringPower is anisotropic, then the different symmetrics will not have the same scattering power for all reflections. This parameter is the index of the symmetric position in the Spacegroup. If spgSymPosIndex=-1, the isotropic values are returned. Warning: There is no anisotropic code yet, so spgSymPosIndex is simply ignored so far , but the design of this function is general for any anisotropic scattering. Implements ObjCryst::ScatteringPower.

void ObjCryst::ScatteringPowerSphere::Init (  const string &  name, const REAL  radius, const REAL  bIso = 1.0 )

virtual void ObjCryst::ScatteringPowerSphere::InitRefParList (   )  [private, virtual]

Implements ObjCryst::ScatteringPower.

virtual void ObjCryst::ScatteringPowerSphere::Print (   )  const [virtual]

Reimplemented from ObjCryst::RefinableObj.

virtual void ObjCryst::ScatteringPowerSphere::XMLInput (  istream &  is, const XMLCrystTag &  tag )  [virtual]

Input From stream. Todo: Add an bool XMLInputTag(is,tag) function to recognize all the tags from the stream. So that each inherited class can use the XMLInputTag function from its parent (ie take advantage of inheritance). The children class would first try to interpret the tag, then if unsuccessful would pass it to its parent (thus allowing overloading), etc... Reimplemented from ObjCryst::RefinableObj.

virtual void ObjCryst::ScatteringPowerSphere::XMLOutput (  ostream &  os, int  indent = 0 )  const [virtual]

Output to stream in well-formed XML. Todo: Use inheritance.. as for XMLInputTag()... Reimplemented from ObjCryst::RefinableObj.

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Member Data Documentation

REAL ObjCryst::ScatteringPowerSphere::mBiso [private]

Isotropic temperature B-factor. Reimplemented from ObjCryst::ScatteringPower.

REAL ObjCryst::ScatteringPowerSphere::mRadius [private]

Radius of the sphere.

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

• ScatteringPowerSphere.h

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