Inheritance diagram for ObjCryst::Atom:
Public Member Functions | |
Atom () | |
Default constructor. | |
Atom (const REAL x, const REAL y, const REAL z, const string &name, const ScatteringPower *pow) | |
Atom constructor. | |
Atom (const REAL x, const REAL y, const REAL z, const string &name, const ScatteringPower *pow, const REAL popu) | |
Atom constructor. | |
Atom (const Atom &old) | |
Copy constructor. | |
virtual Atom * | CreateCopy () const |
~Atom () | |
Destructor... | |
virtual const string & | GetClassName () const |
Name for this class ("RefinableObj", "Crystal",...). | |
virtual void | operator= (const Atom &rhs) |
void | Init (const REAL x, const REAL y, const REAL z, const string &name, const ScatteringPower *pow, const REAL popu=1) |
initialize the atom (used for arrays of atoms). | |
virtual int | GetNbComponent () const |
Number of components in the scatterer (eg number of point scatterers). | |
virtual const ScatteringComponentList & | GetScatteringComponentList () const |
Get the list of all scattering components for this scatterer. | |
virtual string | GetComponentName (const int i) const |
Name for the i-th component of this scatterer. | |
virtual void | Print () const |
Print some info about the scatterer (ideally this should be one line...). | |
REAL | GetMass () const |
Returns the molar mass of the atom. | |
REAL | GetRadius () const |
Returns the radius (in Angstroems) of the atom. | |
virtual ostream & | POVRayDescription (ostream &os, const CrystalPOVRayOptions &options) const |
XMLOutput a description of the scatterer for POVRay. | |
virtual void | GLInitDisplayList (const bool onlyIndependentAtoms=false, const REAL xMin=-.1, const REAL xMax=1.1, const REAL yMin=-.1, const REAL yMax=1.1, const REAL zMin=-.1, const REAL zMax=1.1, const bool displayEnantiomer=false, const bool displayNames=false) const |
bool | IsDummy () const |
Is this a dummy atom ? (ie no ScatteringPower) Dummy atoms should not exist ! | |
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. | |
const ScatteringPower & | GetScatteringPower () const |
Get the ScatteringPowerAtom corresponding to this atom. | |
virtual void | GetGeneGroup (const RefinableObj &obj, CrystVector_uint &groupIndex, unsigned int &firstGroup) const |
Get the gene group assigned to each parameter. | |
Private Member Functions | |
virtual void | InitRefParList () |
Prepare refinable parameters for the scatterer object. | |
Private Attributes | |
ScatteringComponentList | mScattCompList |
The list of scattering components. | |
const ScatteringPower * | mpScattPowAtom |
The ScatteringPowerAtom associated to that atom. |
This class records the position of the atom, and has a pointer to its ScatteringPowerAtom.
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Default constructor. The Atom must be initialized thereafter using Atom::Init() |
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Atom constructor.
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Atom constructor.
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Copy constructor.
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Destructor...
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For internal use only. so-called Virtual copy constructor, needed to make copies of arrays of Scatterers Implements ObjCryst::Scatterer. |
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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::Scatterer. |
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Name for the i-th component of this scatterer. If the component is an Atom, Then the name is that of the atom. Else, it is the name of the scatterer plus the component number in the scatterer plus the name of the ScatteringPower.
Implements ObjCryst::Scatterer. |
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Get the gene group assigned to each parameter. Each parameter (a gene in terms of genetic algorithms) can be assigned to a gene group. Thus when mating two configurations, genes will be exchanged by groups. By default (in the base RefinabeObj class), each parameter is alone in its group. Derived classes can group genes for a better s** life. The number identifying a gene group only has a meaning in a given object. It can also change on subsequent calls, and thus is not unique.
Reimplemented from ObjCryst::RefinableObj. |
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Returns the molar mass of the atom. Values are extracted from the 'atominfo' package, which uses data from the CRC Handbook of Chemistry & Physics, 63rd & 70th editions The Mass is actually extracted from the ScatteringPowerAtom. |
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Number of components in the scatterer (eg number of point scatterers).
Implements ObjCryst::Scatterer. |
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Returns the radius (in Angstroems) of the atom. Values are extracted from the 'atominfo' package, which uses data from the ICSD/CRYSTIN Manual The Radius is extracted from the ScatteringPowerAtom. |
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Get the list of all scattering components for this scatterer. This is the most important function of this class, giving the list of scattering positions along with the associated ScatteringPower. Implements ObjCryst::Scatterer. |
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Get the ScatteringPowerAtom corresponding to this atom.
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For internal use only. Create an OpenGL Display List of the scatterer. This should only be called by a Crystal object.
Implements ObjCryst::Scatterer. |
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initialize the atom (used for arrays of atoms).
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Prepare refinable parameters for the scatterer object.
Implements ObjCryst::Scatterer. |
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Is this a dummy atom ? (ie no ScatteringPower) Dummy atoms should not exist !
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XMLOutput a description of the scatterer for POVRay.
Implements ObjCryst::Scatterer. |
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Print some info about the scatterer (ideally this should be one line...).
Implements ObjCryst::Scatterer. |
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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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The ScatteringPowerAtom associated to that atom.
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The list of scattering components.
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