A scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower. More...
Inheritance diagram for ObjCryst::ScatteringComponent:
Collaboration diagram for ObjCryst::ScatteringComponent:
Public Member Functions | |
| bool | operator== (const ScatteringComponent &rhs) const |
| bool | operator!= (const ScatteringComponent &rhs) const |
| void | Print () const |
| Print one line oabout this component. | |
Public Attributes | |
| REAL | mX |
| Coordinates of scattering positions i the crystal with the corresponding occupancy. | |
| REAL | mY |
| REAL | mZ |
| REAL | mOccupancy |
| const ScatteringPower * | mpScattPow |
| The ScatteringPower associated with this position. | |
| REAL | mDynPopCorr |
| Dynamical Population Correction. More... | |
Detailed Description
A scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower.
Also given is the
Definition at line 467 of file ScatteringPower.h.
Member Data Documentation
◆ mDynPopCorr
|
mutable |
Dynamical Population Correction.
The population of any atom is given by mOccupancy*mDynPopCorr. mPopu is the real mOccupancy (0<.<1), and should be the only one used during a refinement. However during a model search for the structure, atoms may fall unexpectedly in a special position or with an overlap of two atoms (the shared oxygen between two polyhedras, for example). In these cases it is necessary to dynamically correct the population during the generation of structural models. See also Crystal::CalcDynPopCorr
- Note
- this parameter is mutable, and is computed by the Crystal object
Definition at line 492 of file ScatteringPower.h.
The documentation for this struct was generated from the following files:
