Data File

Data file refers to the electronic environment data file that contains all the information of a system you would like to visualize. Note that ElectroLens assume the data points are on a uniform 3D grid, but the grid spacing of different dimensions are not required to be the same

Currently ElectroLens supports only .csv files

The number of columns or rows are not limited, you can include as many as you like (please be aware of possible long loading time for large file). However, it must have the following columns: x, y, z, density*

x, y, z correspond to the spatial coordinates of the point. The name of the columns must not be changed.

density* corresponds to the local electron density (or other density). You can call the column any name you like, but make sure you specify the name of the density column in your view setup file

A good example of the data file is: ./Examples/data/C6H6_B3LYP_0_0_0_all_descriptors.csv The first couple rows are shown as below

x,y,z,rho,gamma,epxc,ad0p2,deriv1,deriv2
-5.0,-5.0,-5.0,4.103e-06,0.0,-2.07e-07,1.72e-07,1.72e-07,1.72e-07
-5.0,-5.0,-4.9,4.689e-06,0.0,-2.42e-07,1.81e-07,1.81e-07,1.81e-07
-5.0,-5.0,-4.8,5.362e-06,0.0,-2.83e-07,2.06e-07,2.06e-07,2.06e-07
......

where x,y,z are the coordinates, rho is electronic density (which is the density column mentioned above), epxc is energy density, deriv1, deriv2 are the 1st and 2nd derivative, and ad0p2 is a redundant descriptor.

• Please make sure the file is correct without missing entries, corrupted data file could cause lots of problems