Saving the data

Results computed by Atomes can be easily saved using the standard copy and paste method (for the results presented in the edition window [Fig. 4.4] or in the main Atomes window [Fig. 3.1]) or using the "Data menu" [Fig. 4.4]. It is possible to export data either in a raw ASCII format (simple two columns file with x and y) or in the Xmgrace format which can be used immediately in the Grace WYSIWYG 2D plotting tool [1] for further analysis.
Note that if more than one data sets are presented on the same graph window, then all data sets will be written in the same file when saving the data. Thus, for a particular calculation, if all data sets are added to the graph window using the data plot editing tool [Fig. 4.6], then all the data result of this analysis can be saved at once. This is true for both ASCII and Xmgrace file formats.

  1. G. D. Team, GRaphing, Advanced Computation and Exploration of data, pp., 1996-2009.