Step 9a - Centre-of-Geometry RDFs

Let’s create a workspace now, and add a plotting tool to it:

Workspace ⇨ Create New…

Double-click the tab’s title and rename it to Comparison

Right-click in the empty workspace and add a Graph gizmo to it

For sanity, we’ll rename it to something we understand:

Workspace ⇨ Rename ‘Graph’…

Set the new name as COG Graph

First of all, let’s send the centre-of-geometry RDF from the current production run to this graph. You can right-click on any data shown in any plot in Dissolve to set style options and, in this case, copy the data to any workspace gizmo that will accept it.

Open the CalculateAxisAngle module in a tab if it isn’t already open

Right-click on the data curve in the line plot of the centre-of-mass RDF

The Copy to… menu contains all the current workspace gizmos that can accept the data. There should be only one (COG Graph) so select it

Now we must load in our restart point containing the reference data, which we can do from the Data Manager. The current simulation data will not be overwritten, as we will append a descriptive suffix to the names of all the data stored in the file. As well as protecting the current data, this also means that the only way to visualise the additional data is through the use of workspaces.

Simulation ⇨ Data Manager

In the Reference Points section choose Open

Select the reference.restart file that we saved earlier

A suffix to apply to the data will be suggested based on the filename, in this case ‘reference’, which is fine, so click OK

Click close to exit the Data Manager dialog

Once a reference point has been added through the Data Manager the filename and location are stored in the GUI state file, and the data will be reloaded the next time the state file gets read in. You can remove reference points from the Data Manager if you no longer want them to be loaded in to the GUI the next time the input file is opened.

Our reference data is now available, so let’s add the centre-of-geometry RDF from before we refined the simulation on to the graph:

Comparison workspace tab

Right-click in an empty part of the COG Graph to bring up the context menu

Select Add Data1D… to bring up a dialog containing all of Dissolve’s available XY data

In the filter box at the top-right enter “RDF(AB)” to show only relevant data

Select the data whose object tag ends with “@reference” (indicating that it comes from our reference point)

<img style='display: block; margin-left: auto; margin-right: auto;' src="../compare-rdf.png"></img>

Comparison of centre-of-geometry RDFs between reference (red) and refined (black) simulations

As we can see from the plot, the differences are quite subtle, but nevertheless they are there. On refinement we observe a decrease in the number of short contacts, suggesting a reduction in face-to-face stacking.

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Make sure the new Graph window is selected.