Data Input Files

The CrystalGrower simulation package takes many text files as inputs, containing several types of important data. The following sections will discuss all input files in further detail.

Several text files are used to feed information into CrystalGrower. These are mostly hidden from the user when using the GUI version of program, but knowledge of their formats is crucial for running the command line version of the program.

• input.txt: this is the file which feeds simulation parameters from the user into CrystalGrower at runtime. Values in this file determine which structure will be grown and under what conditions / additional growth factors (e.g. screw dislocations).
• Structure_Name.txt: This file contains all the information required for CrystalGrower to assemble a full description of the unit cell of the crystal structure to grow. All units are described, along with their connections to neighbouring units. The structure file can be generated through ToposPro or the CrystalGrower interaction program.
• net.txt: This file contains the interaction types for each neighbour interaction within the primitive unit cell. It is explicitly linked to the structure file with the neighbour interactions following the same order in each file. Also specified within this file are the interaction strengths in kcal / mol for each interaction type from each species.
• addinput.txt: This file works as a buffer for responding to follow up questions generated by the parameters selected in “input.txt”. It will feed parameters in from the user when required which would usually be input through the keyboard at runtime.