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gmx::SaxsDebye Class Reference

#include <gromacs/trajectoryanalysis/modules/scattering-debye-saxs.h>

+ Inheritance diagram for gmx::SaxsDebye:
+ Collaboration diagram for gmx::SaxsDebye:


Derrived class for computing neutron scattering.

Public Member Functions

 SaxsDebye (std::vector< Isotope > isotopes, const std::vector< double > &qList)
double getScatteringLength (int i, double q) override
 retrieves scattering length based on atom index
- Public Member Functions inherited from gmx::ComputeDebyeScattering
void computeDirectPairDistancesHistogram (t_pbc *pbc, Selection sel)
 Compute Pair distances for atoms using Direct Method.
void computeMonteCarloPairDistancesHistogram (t_pbc *pbc, Selection sel, float coverage, int seed)
 Compute Pair distances for atoms using MonteCarlo Method.
void computeIntensity ()
 computes the scattering intensity for a given scattering angle q
double computeIntensityZeroQ ()
 computes the scattering intensity for a given scattering zerro angle
double getIntensity (size_t qi)
double getFormFactor (int i, int j, double q)
 computes atomic form factors
void addQList (std::vector< double > qList)
 Add list of Q values.
void setBinWidth (double binWidth)
 Set binwidht for histogramm.
void getMaxDist (matrix box)
 Set max distance for histogram from box size.
void initPairDistHist ()
 Initialize pair distance histogram.
void clearHist ()
 Clear histogram.

Additional Inherited Members

- Protected Attributes inherited from gmx::ComputeDebyeScattering
bool sfDepenOnQ_ = false
 set if structure factor depend on Q value (e.g. for SAXS)

The documentation for this class was generated from the following files: