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AngularAutoCorrelationsSingleAxis v1

../_images/AngularAutoCorrelationsSingleAxis-v1_dlg.png

AngularAutoCorrelationsSingleAxis dialog.

Summary

Calculates the angular auto-correlation of molecules in a simulation along a user-defined axis. The axis is defined by the vector connecting the average position of species two and the average position of species one (user input). Timestep must be specified in femtoseconds.

Properties

Name Direction Type Default Description
InputFile Input string Mandatory Input .nc file with an MMTK trajectory
Timestep Input string 1.0 Time step between two coordinates in the trajectory, fs
SpeciesOne Input string   Specify the first species, e.g. H, He, Li…
SpeciesTwo Input string   Specify the second species, e.g. H, He, Li…
OutputWorkspace Output Workspace Mandatory Output workspace name
OutputWorkspaceFT Output Workspace Mandatory Fourier Transform output workspace name

Description

Loads a netcdf file generated by nMoldyn containing MMTK format trajectories. The algorithm calculates angular auto-correlations of molecule in the simulation along a user-defined axis. The trajectory file must therefore contain molecule definitions. The axis vector is drawn from the average position of atoms of type SpeciesOne to the average position of atoms of type SpeciesTwo.

Usage

output_ws, output_ws_ft = AngularAutoCorrelationsSingleAxis(InputFile = 'trajectory_methyliodide.nc',
                                                                                              Timestep = '10.0',
                                                                                              SpeciesOne = 'C',
                                                                                              SpeciesTwo = 'I')

Example

Angular auto-correlations calculated for methyliodide.

../_images/AngularCrossCorrelationsSingleAxis.png

Categories: AlgorithmIndex | Simulation

Source

Python: AngularAutoCorrelationsSingleAxis.py (last modified: 2020-03-27)