Step 3 - 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 ⇨ Calculate… ⇨ RDF and Neutron S(Q)

We just need to set the instrumental Q broadening and add the reference data to our NeutronSQ module:

Click on the NeutronSQ module to display its options

Open the Calculation settings group

Set the QBroadening to OmegaDependentGaussian with a FWHM of 0.03

Open the Reference Data settings group

For the Reference keyword select the file SiO2_NIMROD.mint01 and set the format of the data to mint

The datafile contains a point at Q = 0.0 which we will trim off by setting the minimum X value to read in to 0.1. Open the settings for the Reference datafile by clicking the cog button near to the file type selector, and in the Manipulations tab set XMin to 0.1.

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