Inheritance diagram for ObjCryst::ScatteringPowerAtom:
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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Atom constructor.
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Atomic number for this atom.
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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. |
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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 |
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Get the scattering factor at (0,0,0). Used for scatterer (electron, nucleus) density generation. Implements ObjCryst::ScatteringPower. |
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Atomic radius for this atom, in Angstroems.
Implements ObjCryst::ScatteringPower. |
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Get the imaginary part of the resonant scattering factor.
Implements ObjCryst::ScatteringPower. |
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Get the real part of the resonant scattering factor.
Implements ObjCryst::ScatteringPower. |
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Get the Scattering factor for all reflections of a given ScatteringData object.
Implements ObjCryst::ScatteringPower. |
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Returns the symbol ('Ta', 'O2-',...) of the atom.
Reimplemented from ObjCryst::ScatteringPower. |
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Get the temperature factor for all reflections of a given ScatteringData object.
Implements ObjCryst::ScatteringPower. |
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Re-initialize parameters (after using the default constructor).
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For internal use only. Fetch the coefficients neutron scattering. |
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For internal use only. Fetch the coefficients for analytical approximation of the atomic scattering factor. |
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Implements ObjCryst::ScatteringPower. |
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Reimplemented from ObjCryst::RefinableObj. |
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Set the symbol for this atom.
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Input From stream.
Reimplemented from ObjCryst::RefinableObj. |
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Output to stream in well-formed XML.
Reimplemented from ObjCryst::RefinableObj. |
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atomic number (Z) for the atom
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Neutron Absorption cross section (barn). For 2200 m/s neutrons. Reference : Neutron News, Vol. 3, No. 3, 1992, pp. 29-37. |
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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. |
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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. |
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Pointer to cctbx's gaussian describing the thomson x-ray scattering factor.
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Radius of the atom, in Angstroems.
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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. |