Data Output Files

CrystalGrower outputs several files when a simulation is complete, with four different file extensions (.XYZ, .vis, .txt and .csv).

The following page discusses all files output by CrystalGrower.

The following files are used for visualisation of the simulated crystal.

• name_ovito_CGvisualiser.XYZ: this is a 6 column file containing the simulation output. Column 1 is the structure group / type; column 2 is the structure number; column 3 is the layer for facet colouring; columns 4, 5 and 6 contain x, y and z Cartesian coordinates that can be read into the CrystalGrower visualisation software or an open source visualisation program such as Ovito. This can be a single frame or multiple frames for a movie, consequently the file can become quite large.
• name_visualiser.vis: contains Cartesian coordinates and parameters required by the CrystalGrower visualisation software in order to know what tiles or molecules to assemble.

In addition to visualisation data, CrystalGrower also outputs data in .txt format with useful information about parameters within the program. These outputs can be used to plot graphs, modify subsequent simulations or to study simulation results in greater detail.

• name_addinput.txt: this contains information to run the simulation in terminal mode.
• name_checkpoint.txt: this contains information required to restart a CrystalGrower simulation from a previous simulation if a checkpoint file save is requested.  The file is saved as efficiently as possible but will necessarily contain a substantial amount of information, especially for a large simulation. The checkpoint file can then be read to continue the simulation.
• name_count.txt: this contains the number of all the different site types along with the coordination of each site type. Further it contains counts of internal sites if layer colouring is engaged. This file is useful for determining which sites to target with growth modifier.
• name_delmu.txt: this contains the supersaturation of all components during the simulation.
• name_facets_found.txt: this contains colouring information for all the facets found on the simulated crystal if layer colouring is enabled.
• name_facets_all.txt: this contains colouring information for all the possible facets for the simulated crystal, between (-4,-4,-4) and (4,4,4) if layer colouring is enabled.
• name_growth.txt: this contains the crystal size versus time.
• name_input.txt: this contains information to run the simulation in terminal mode.
• name_simulation_parameters.txt: contains all the parameters used in the simulation. It also contains the size of the crystal if the layer colouring routine is engaged.
• GUI_simulation_data.txt: this file allows the graphical user interface to be repopulated with a previous simulation (only produced by the graphical user interface version of CrystalGrower).

CrystalGrower also outputs log data in .csv format with useful information about parameters used in previous simulations. These can be used as records to look up previously run simulations that gave interesting results.

• CrystalGrower_log.csv: this is a continuous log of all simulations performed. 
• YYYYMMDD_HHMM_summary.csv: this is a summary of all the simulations performed when parameters have been varied (only produced by the graphical user interface version of CrystalGrower).