ObjCryst::ScatteringPowerAtom Class Reference

The Scattering Power for an Atom. More...

Inheritance diagram for ObjCryst::ScatteringPowerAtom:

[legend]Collaboration diagram for ObjCryst::ScatteringPowerAtom:

[legend]List of all members.

Public Member Functions
	ScatteringPowerAtom ()
	ScatteringPowerAtom (const string &name, const string &symbol, const REAL bIso=1.0)
	Atom constructor.
	ScatteringPowerAtom (const ScatteringPowerAtom &old)
	~ScatteringPowerAtom ()
virtual const string &	GetClassName () const
	Name for this class ("RefinableObj", "Crystal",...).
void	Init (const string &name, const string &symbol, const REAL bIso=1.0)
	Re-initialize parameters (after using the default constructor).
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.
void	SetSymbol (const string &symbol)
	Set the symbol for this atom.
virtual const string &	GetSymbol () const
	Returns the symbol ('Ta', 'O2-',...) of the atom.
string	GetElementName () const
	Returns the standard name of the element (ie "hydrogen", "tantalum",..).
int	GetAtomicNumber () const
	Atomic number for this atom.
REAL	GetRadius () const
	Atomic radius for this atom, in Angstroems.
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.
Protected Member Functions
void	InitAtScattCoeffsWK95 ()
void	InitAtNeutronScattCoeffs ()
virtual void	InitRefParList ()
Protected Attributes
string	mSymbol
	Symbol of this atom.
int	mAtomicNumber
	atomic number (Z) for the atom
cctbx::eltbx::xray_scattering::gaussian *	mpGaussian
	Pointer to cctbx's gaussian describing the thomson x-ray scattering factor.
REAL	mNeutronScattLengthReal
	Neutron Bond Coherent Scattering lengths.
REAL	mNeutronScattLengthImag
	Neutron Bond Coherent Scattering lengths.
REAL	mRadius
	Radius of the atom, in Angstroems.
REAL	mNeutronAbsCrossSection
	Neutron Absorption cross section (barn).

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Detailed Description

The Scattering Power for an Atom.

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Constructor & Destructor Documentation

ObjCryst::ScatteringPowerAtom::ScatteringPowerAtom (   )

ObjCryst::ScatteringPowerAtom::ScatteringPowerAtom (  const string &  name, const string &  symbol, const REAL  bIso = 1.0 )

Atom constructor. Parameters: symbol  : 'Ti' , 'Ti4+', 'Cl1-' These symbols must correspond to one of the entries of the international tables for crystallography (1995) giving the analytical approximation for scattering factors. name  : name of the atom ('Ta1','Sm2', 'Tungsten_1'...). The name can have any format but spaces should be avoided, since it will generate problems when reading the names from a file... biso  : Isotropic thermic coefficient

ObjCryst::ScatteringPowerAtom::ScatteringPowerAtom (  const ScatteringPowerAtom &  old  )

ObjCryst::ScatteringPowerAtom::~ScatteringPowerAtom (   )

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Member Function Documentation

int ObjCryst::ScatteringPowerAtom::GetAtomicNumber (   )  const

Atomic number for this atom.

virtual const string& ObjCryst::ScatteringPowerAtom::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.

string ObjCryst::ScatteringPowerAtom::GetElementName (   )  const

Returns the standard name of the element (ie "hydrogen", "tantalum",..). Names are extracted form Grosse-Kunstleve 'atominfo' package, which uses data from the CRC Handbook of Chemistry & Physics, 63rd & 70th editions

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

Atomic radius for this atom, in Angstroems. Implements ObjCryst::ScatteringPower.

virtual CrystMatrix_REAL ObjCryst::ScatteringPowerAtom::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::ScatteringPowerAtom::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::ScatteringPowerAtom::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 const string& ObjCryst::ScatteringPowerAtom::GetSymbol (   )  const [virtual]

Returns the symbol ('Ta', 'O2-',...) of the atom. Reimplemented from ObjCryst::ScatteringPower.

virtual CrystVector_REAL ObjCryst::ScatteringPowerAtom::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::ScatteringPowerAtom::Init (  const string &  name, const string &  symbol, const REAL  bIso = 1.0 )

Re-initialize parameters (after using the default constructor).

void ObjCryst::ScatteringPowerAtom::InitAtNeutronScattCoeffs (   )  [protected]

For internal use only. Fetch the coefficients neutron scattering.

void ObjCryst::ScatteringPowerAtom::InitAtScattCoeffsWK95 (   )  [protected]

For internal use only. Fetch the coefficients for analytical approximation of the atomic scattering factor.

virtual void ObjCryst::ScatteringPowerAtom::InitRefParList (   )  [protected, virtual]

Implements ObjCryst::ScatteringPower.

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

Reimplemented from ObjCryst::RefinableObj.

void ObjCryst::ScatteringPowerAtom::SetSymbol (  const string &  symbol  )

Set the symbol for this atom.

virtual void ObjCryst::ScatteringPowerAtom::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::ScatteringPowerAtom::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

int ObjCryst::ScatteringPowerAtom::mAtomicNumber [protected]

atomic number (Z) for the atom

REAL ObjCryst::ScatteringPowerAtom::mNeutronAbsCrossSection [protected]

Neutron Absorption cross section (barn). For 2200 m/s neutrons. Reference : Neutron News, Vol. 3, No. 3, 1992, pp. 29-37.

REAL ObjCryst::ScatteringPowerAtom::mNeutronScattLengthImag [protected]

Neutron Bond Coherent Scattering lengths. Real and imaginary (for atoms who have an imaginary part) Reference : Neutron News, Vol. 3, No. 3, 1992, pp. 29-37.

REAL ObjCryst::ScatteringPowerAtom::mNeutronScattLengthReal [protected]

Neutron Bond Coherent Scattering lengths. Real and imaginary (for atoms who have an imaginary part) Reference : Neutron News, Vol. 3, No. 3, 1992, pp. 29-37.

cctbx::eltbx::xray_scattering::gaussian* ObjCryst::ScatteringPowerAtom::mpGaussian [protected]

Pointer to cctbx's gaussian describing the thomson x-ray scattering factor.

REAL ObjCryst::ScatteringPowerAtom::mRadius [protected]

Radius of the atom, in Angstroems.

string ObjCryst::ScatteringPowerAtom::mSymbol [protected]

Symbol of this atom. This symbol must correspond to one of the entries of the international tables for crystallography (1995) giving the analytical approximation for scattering factors.

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

• ScatteringPower.h

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