Three functions serve the purpose of saving and loading the results obtained with ComplexMixtures:
results is the output data structure of the
mddf() calculation, and
results.json is the output file to be created. The file is written in
JSON format, thus is not naturally human-readable.
results = load("results.json")
load function reads the output of the
save function above, and restores the results data structure.
If you Want the results to be written as simple ASCII tables such that you can read them with another analysis program, plotting graphic, or just want to inspect the data visually, use:
Three files will be created by this function:
results.dat: Contains the main results, as the MDDF and KB-integral data.
results-ATOM_CONTRIB_SOLVENT.dat: contains the contribution of each atom type of the solvent to the MDDF.
results-ATOM_CONTRIB_SOLUTE.dat: contains the contribution of each atom type of the solute to the MDDF.