7. Modules

Descriptions of all modules and their functionality

Modules perform most of the interesting and important functionality present within Dissolve, covering methods to move atoms around, calculation of structure factors and radial distribution functions, and the analysis of configurations amongst other things. Multiple modules, run in sequence, go together to form a full simulation that does something useful with your data. Modules exist within layers (often referred to as “processing layers”) defined in the main Dissolve simulation.

Analysis Modules

Calculate properties of interest from configurations

Benchmark (Module)

Perform benchmarking on a variety of functions

Compare (Module)

Compare data sets and calculate errors

Correlation Modules

Obtain real- and reciprocal-space structural correlation functions

Evolution Modules

Modules to evolve the coordinates of configurations

Export Modules

Export data from Dissolve

Forcefield Modules

Energy evaluation, force calculation, and forcefield modification

Import Modules

Import data into Dissolve

Optimisation Modules

Modules for minimisation and fitting

Last modified February 24, 2023: Docs 1.0 (#1221) (6f6c04b7e)