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gmx::CromerMannParameters Struct Reference

#include <gromacs/trajectoryanalysis/modules/scatteringfactors.h>

Description

Cromer-Mann scattering factor parameters to compute structure factor dependent on Q.

\[s(q) = \sum_{i}^{4} a_i * \exp(- b_i * (\frac{q}{4\pi})^2) + c\]

s(q) units is number of electrons so s(0) ~ Z (atomic number)

Public Attributes

std::array< double, 4 > a
 parameter a
 
std::array< double, 4 > b
 parameter b
 
double c
 parameter c
 

The documentation for this struct was generated from the following file: