Rdf module
Contents
- Reference
Namespaces
- namespace rdf
- Defines RDF-specific functions. This calculates the bulk radial distribution function.
Functions
- auto gr(double* rdfArray, int* nframes, double binsize, int nbin, std::vector<double> box, std::vector<std::vector<double>> coord, double cutoff, int nop, int switchVar) -> int
Function documentation
int gr(double* rdfArray,
int* nframes,
double binsize,
int nbin,
std::vector<double> box,
std::vector<std::vector<double>> coord,
double cutoff,
int nop,
int switchVar)
#include <code/cpp/include/rdf.hpp>
| Parameters | |
|---|---|
| rdfArray in | The array for holding the histogram for the values |
| nframes in | The total number of frames for which the is sampled |
| binsize in | The user-specified bin-width or bin size |
| nbin in | The total number of bins in the histogram |
| box in | The simulation box lengths, required for calculating the total volume |
| coord in | A vector of vectors, holding the coordinates of the particles |
| cutoff in | This is the maximum length upto which the will be calculated, and should be less than half the box length |
| nop in | The total number of particles in the simulation box |
| switchVar in | Int whose value determines whether initialization (0), sampling (1) or normalization (2) will be performed |
| Returns | an int value of 0 (success) or 1 (failure) |
Function for calculating the RDF or
The is calculated for a bulk system, containing identical particles of a single type. Depending on the value of switchVar, either initialization, sampling or normalization of the is performed.