Step 4 - Set up Processing

Let’s create two processing layers now - one to evolve our configuration, and one to calculate the current RDFs and structure factors.

We have only atomic species, so we’ll choose the basic atomic evolution layer for our system:

Layer ⇨ Create ⇨ Evolution ⇨ Atomic (MC only)

Our reference data is neutron-weighted so:

Layer ⇨ Create ⇨ Correlations ⇨ RDF and Neutron S(Q)

We just need to set the instrumental Q broadening in the SQ module and assign the reference data to our NeutronSQ module.

First, the Q-broadening:

Click on the SQ module to display its Options

Set the QBroadening to OmegaDependentGaussian with a FWHM of 0.03

Now for the reference data. Dissolve can perform some rudimentary operations on datafiles when reading them in - for our present experimental reference data (“SiO2_NIMROD.mint01”) it contains a point at Q = 0.0 Å^-1 which we will trim off by setting the minimum x (Q) value to read.

Click on the NeutronSQ module to display its options

For the Reference keyword in the Reference Data settings group, select the file SiO2_NIMROD.mint01 and set the format of the data to mint

Open the settings for the Reference datafile by clicking the Options button near to the file type selector, and in the Manipulations tab set XMin to 0.1

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