#include <ScatteringData.h>
Inheritance diagram for ObjCryst::ScatteringData::
Public Methods | |
ScatteringData () | |
ScatteringData (const ScatteringData &old) | |
~ScatteringData () | |
virtual ScatteringData * | CreateCopy () const=0 |
So-called virtual copy constructor. | |
virtual void | SetHKL (CrystVector_double const &h, CrystVector_double const &k, CrystVector_double const &l) |
input H,K,L. More... | |
virtual void | GenHKLFullSpace (const double maxTheta, const bool useMultiplicity=false) |
Generate a list of h,k,l to describe a full reciprocal space, up to a given maximum theta value. More... | |
virtual void | SetRadiationType (const RadiationType radiation) |
Set : neutron or x-ray experiment ? Wavelength ? | |
RadiationType | GetRadiationType () const |
Neutron or x-ray experiment ? Wavelength ? | |
virtual void | SetCrystal (Crystal &crystal) |
Set the crystal for this experiment. | |
const Crystal & | GetCrystal () const |
Const access to the data's crystal. | |
Crystal & | GetCrystal () |
Access to the data's crystal. | |
long | GetNbRefl () const |
Return the number of reflections in this experiment. | |
const CrystVector_double & | GetH () const |
Return the 1D array of H coordinates for all reflections. | |
const CrystVector_double & | GetK () const |
Return the 1D array of K coordinates. | |
const CrystVector_double & | GetL () const |
Return the 1D array of L coordinates. | |
const CrystVector_double & | GetH2Pi () const |
Return the 1D array of H coordinates for all reflections, multiplied by 2*pi Should be private. | |
const CrystVector_double & | GetK2Pi () const |
Return the 1D array of K coordinates for all reflections, multiplied by 2*pi Should be private. | |
const CrystVector_double & | GetL2Pi () const |
Return the 1D array of L coordinates for all reflections, multiplied by 2*pi Should be private. | |
const CrystVector_double & | GetSinThetaOverLambda () const |
Return an array with ![]() | |
const CrystVector_double & | GetFhklCalcSq () const |
Returns the Array of calculated |F(hkl)|^2 for all reflections. | |
const CrystVector_double & | GetFhklCalcReal () const |
Access to real part of F(hkl)calc. | |
const CrystVector_double & | GetFhklCalcImag () const |
Access to imaginary part of F(hkl)calc. | |
void | SetWavelength (const double lambda) |
Set the wavelength of the experiment (in Angstroems). This is used to calculate theta angles and get X-Ray anomalous factors. | |
void | SetWavelength (const string &XRayTubeElementName, const double alpha2Alpha1ratio=0.5) |
Set the wavelength of the experiment to that of an X-Ray tube. More... | |
void | SetEnergy (const double energy) |
Set the energy of the experiment (in keV). This is used to calculate theta angles and get X-Ray anomalous factors. | |
CrystVector_double | GetWavelength () const |
wavelength of the experiment (in Angstroems). | |
void | SetUseFastLessPreciseFunc (const bool useItOrNot) |
Use of faster, less precise approximations to compute structure factorsand interatomic distances ? (DiffractionData::mUseFastLessPreciseFunc). | |
void | SetIsIgnoringImagScattFact (const bool b) |
If true, then the imaginary part of the scattering factor is ignored during Structure factor computation. (default value=false) computation of Structure Factors for Fridel/Bijvoet mates using an internal list of 'fully unique' reflections. Then only one of the mates need to be computed.. More... | |
bool | IsIgnoringImagScattFact () const |
If true, then the imaginary part of the scattering factor is ignored during Structure factor computation. | |
virtual void | PrintFhklCalc () const |
Print H, K, L F^2 Re(F) Im(F) theta sin(theta)/lambda for all reflections. | |
Protected Methods | |
virtual void | PrepareHKLarrays () |
This function is called after H,K and L arrays have been initialized or modified. | |
CrystVector_long | SortReflectionByTheta (const double maxTheta=-1.) |
sort reflections by theta values (also get rid of [0,0,0] if present) If maxTheta >0, then only reflections where theta<maxTheta are kept
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CrystVector_long | EliminateExtinctReflections () |
Get rid of extinct reflections. Useful after GenHKLFullSpace(). Do not use this if you have a list of observed reflections ! Currently done using (brute-force) numerical evaluation. Should rather use SpaceGroup info... To do !
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virtual void | PrepareCalcStructFactor () const |
Get the list of scattering components, and check what needs to be recomputed to get the new structure factors. No calculation is made in this function. Just getting prepared... Currently using flags to decide what should be recomputed, whereas Clocks should be used. a LOT of cleaning is necessary. More... | |
virtual void | CalcSinThetaLambda () const |
Compute sin(theta)/lambda. theta and tan(theta) values are also re-computed, provided a wavelength has been supplied. | |
void | CalcScattFactor () const |
Get scattering factors for all ScatteringPower & reflections. | |
void | CalcTemperatureFactor () const |
Compute thermic factors for all ScatteringPower & reflections. | |
virtual void | CalcResonantScattFactor () const |
get f' and f" for ScatteringPower of the crystal, at the exp. wavelength This could be specialized for multi-wavelength experiments... | |
void | CalcStructFactor () const |
Compute the overall structure factor (real and imaginary part). This function is optimized for speed (geometrical structure factors are computed for all atoms and all reflections in two loops, avoiding re-calculation). So use this function for repetitive calculations. More... | |
void | CalcGeomStructFactor (const ScatteringComponentList &scattCompList, const SpaceGroup &spg, const CrystVector_long &structFactorIndex, CrystVector_double *rsf2, CrystVector_double *isf2, bool useFastTabulatedTrigFunctions=false) const |
Compute the 'Geometrical Structure Factor' for each ScatteringPower of the Crystal. | |
Protected Attributes | |
long | mNbRefl |
Number of H,K,L reflections. | |
CrystVector_double | mH |
H,K,L coordinates. | |
CrystVector_double | mK |
H,K,L coordinates. | |
CrystVector_double | mL |
H,K,L coordinates. | |
CrystVector_long | mIntH |
H,K,L integer coordinates. | |
CrystVector_long | mIntK |
H,K,L integer coordinates. | |
CrystVector_long | mIntL |
H,K,L integer coordinates. | |
CrystVector_double | mH2Pi |
H,K,L coordinates, multiplied by 2PI. | |
CrystVector_double | mK2Pi |
H,K,L coordinates, multiplied by 2PI. | |
CrystVector_double | mL2Pi |
H,K,L coordinates, multiplied by 2PI. | |
CrystVector_int | mMultiplicity |
Multiplicity for each reflections (mostly for powder diffraction). | |
CrystVector_double | mFhklCalcReal |
real &imaginary parts of F(HKL)calc. | |
CrystVector_double | mFhklCalcImag |
real &imaginary parts of F(HKL)calc. | |
CrystVector_double | mFhklCalcSq |
F(HKL)^2 calc for each reflection. | |
Radiation | mRadiation |
Radiation. | |
Crystal * | mpCrystal |
Pointer to the crystal corresponding to this experiment. More... | |
bool | mUseFastLessPreciseFunc |
Use faster, but less precise, approximations for functions? (integerapproximations to compute sin and cos in structure factors, and alsoto compute interatomic distances). | |
CrystVector_double | mSinThetaLambda |
![]() | |
CrystVector_double | mTheta |
theta for the crystal and the HKL in ReciprSpace (in radians). | |
CrystVector_double | mTanTheta |
tan(theta) for the crystal and the HKL in ReciprSpace (for Caglioti's law)
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CrystVector_double | mFprime |
Anomalous X-Ray scattering term f' and f" are stored here for each ScatteringPower We assume yet that data is monochromatic, but this could be specialized. | |
CrystVector_double | mFsecond |
Anomalous X-Ray scattering term f' and f" are stored here for each ScatteringPower We assume yet that data is monochromatic, but this could be specialized. | |
CrystVector_double * | mpTemperatureFactor |
Thermic factors as mNbScatteringPower vectors with NbRefl elements. | |
CrystVector_double * | mpScatteringFactor |
Scattering factors as mNbScatteringPower vectors with NbRefl elements. | |
CrystVector_double * | mpRealGeomSF |
Geometrical Structure factor for all reflection and ScatteringPower. | |
CrystVector_double * | mpImagGeomSF |
Geometrical Structure factor for all reflection and ScatteringPower. | |
RefinableObjClock | mClockHKL |
Clock for the list of hkl. | |
RefinableObjClock | mClockStructFactor |
Clock for the structure factor. | |
RefinableObjClock | mClockStructFactorSq |
Clock for the square modulus of the structure factor. | |
RefinableObjClock | mClockTheta |
Clock the last time theta was computed. | |
RefinableObjClock | mClockScattFactor |
Clock the last time scattering factors were computed. | |
RefinableObjClock | mClockScattFactorResonant |
Clock the last time resonant scattering factors were computed. | |
RefinableObjClock | mClockGeomStructFact |
Clock the last time the geometrical structure factors were computed. | |
RefinableObjClock | mClockThermicFact |
Clock the last time temperature factors were computed. | |
const ScatteringComponentList * | mpScattCompList |
Pointer to the ScatteringComponentList of the crystal. | |
CrystVector_long | mScatteringPowerIndex |
Index of the storage for scattering information. This array as the same size as the total number of ScatteringPower, and for each we give the index of where their scattering, temperature and resonant factors are stored. THIS IS AWFULLY KLUDGE-ESQUE !!! | |
CrystVector_long | mScatteringPowerIndex2 |
This is the reverse index. KLUDGEEEEEEEE !!! | |
long | mNbScatteringPower |
Total number os ScatteringPower used for this DiffractionData. | |
ScatteringComponentList | mLastScattCompList |
bool | mAnomalousNeedRecalc |
bool | mThermicNeedRecalc |
bool | mScattFactNeedRecalc |
bool | mGeomFhklCalcNeedRecalc |
bool | mFhklCalcNeedRecalc |
bool | mIgnoreImagScattFact |
Ignore imaginary part of scattering factor. More... |
This class only computes structure factor, but no intensity. i.e. it does not include any correction such as absorption, Lorentz or Polarization.
Does this really need to be a RefinableObj ?
a lot of cleaning is necessary in the computing of structure factors, for (1) the 'preparation' part (deciding what needs to be recomputed) and (2) to allow anisotropic temperature factors (or other anisotropic parts)
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Compute the overall structure factor (real and imaginary part). This function is optimized for speed (geometrical structure factors are computed for all atoms and all reflections in two loops, avoiding re-calculation). So use this function for repetitive calculations. This function recognizes the type of radiation (XRay or neutron) and uses the corresponding scattering factor/length.
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Generate a list of h,k,l to describe a full reciprocal space, up to a given maximum theta value.
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Get the list of scattering components, and check what needs to be recomputed to get the new structure factors. No calculation is made in this function. Just getting prepared... Currently using flags to decide what should be recomputed, whereas Clocks should be used. a LOT of cleaning is necessary.
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input H,K,L.
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If true, then the imaginary part of the scattering factor is ignored during Structure factor computation. (default value=false) computation of Structure Factors for Fridel/Bijvoet mates using an internal list of 'fully unique' reflections. Then only one of the mates need to be computed..
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Set the wavelength of the experiment to that of an X-Ray tube.
NOTE : if the name of the wavelength is generic (eg"Cu"), then the program considers that there are both Alpha1 and Alpha2, and thus automatically changes the WavelengthType to WAVELENGTH_ALPHA12. If instead either alpha1 or alpha2 (eg "CuA1") is asked for, the WavelengthType is set to WAVELENGTH_MONOCHROMATIC. |
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Ignore imaginary part of scattering factor. This can be used either to speed up computation, or when f" has a small effect on calculated intensities, mostly for powder diffraction (GenHKLFullSpace will not generate Friedel pairs, reducing the number of reflections by a factor up to 2 for some structures). Practically this makes f"=0 during computation. The real resonant contribution (f') is not affected. This may be removed later on... |
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Pointer to the crystal corresponding to this experiment. This gives an access to the UB matrix for the crystal, as well as to the list of Scatterer. |