File Structure

The filing should be fairly clear and intuition based. First on the desktop enter the folder Mauro, or enter the hard drive from there, then enter the folder corresponding to composition or enter the density folder for the measurements and workups of the manual density measurements. Next after entering the composition folder there are descriptions of either the constrained work folders or the temperatures and trials of unconstrained work. From here enter the temperature of choice. for Unconstrained files the temperatures labelled are uncorrected but with the constrained files the temperatures are corrected. From here there is all the input and outputs from the RMC process. In this section there are often inserts labelled as such that describe the outputs from the RMC simulation. There are also the visual fits labelled as fits or files 1-4 that correspond to the same numbered figure in matlab. For unconstrained RMC the one fit is of the S(q). For constrained the fits are Ni-Ni, Ni-Zr, Zr-Zr, and S(q) for the fits 1, 2, 3 and 4 respectively. From here you can enter the voronoi folder. The top 20 Voronoi indices are listed in the file labelled as (C_ for constrained and blank if unconstrained)Voronoi_(1 or 2)_(Temp). Here the 1 represents the top 20 voronoi counts with out the outliers being removed and 2 represents the files after the outliers have been removed. For counts of types of indices check the lab notebook. Note:Different runs are labelled differently and usually in a sub folder under the general heading. So for example there where multiple runs, especially in the unconstrained RMC and experiments to test methods. These got there own folder and then were subdivided into temperature or if they were all one temperature then the experiment folder will hold all the proper information under the temperature and type of constraint. Often the Liquid and Glass data were divided by folder.

On the Hard drive is everything up to the first constrained run with the r-spacing of .01 and the full gr files. After this the folder on my desktop labelled Mauro contains the different constrained runs and the manual densities, as well as the results from the first constrained run.The hard drive also has the original experimental files. In a folder called Diff from the desktop path contains a re-configured temperature data for the highest and lowest temperature liquids.