Inheritance diagram for ObjCryst::ScatteringPowerSphere:
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. |
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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Default constructor.
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constructor
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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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Get the scattering factor at (0,0,0). Used for scatterer (electron, nucleus) density generation. Implements ObjCryst::ScatteringPower. |
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Return the physical radius of this type of scatterer (for 3D display purposes).
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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Get the temperature factor for all reflections of a given ScatteringData object.
Implements ObjCryst::ScatteringPower. |
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Implements ObjCryst::ScatteringPower. |
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Reimplemented from ObjCryst::RefinableObj. |
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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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Isotropic temperature B-factor.
Reimplemented from ObjCryst::ScatteringPower. |
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Radius of the sphere.
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