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Density histograms

Started by Haolong, January 25, 2021, 12:59:16 PM

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Dear Dubbeldam,

I am trying to use the function: "ComputeDensityHistograms".

However, I couldn't find any output file from it. Could you tell me how could I use this function properly?

Besides, this function doesn't need to set commands such as "WriteDensityHistogramEvery" or "DensityHistogramSize", which is like the other histograms commands,  since I didn't find any in this section of manual, am I correct?

Thanks a lot!
Kind regards

David Dubbeldam

I do not think there is a such a function. Always check the output file whether it corresponds to your input.
There is a setting "ComputeEnergyHistogram" or "ComputeDensityProfile3DVTKGrid".


I have also tried to use this function without sucess.  This function is listed in the RASPA manual on page 30:

ComputeDensityHistograms [yesjno]
Sets whether or not to compute a density histogram for the current system. For example, during
adsorption it keeps track of the amount of molecules.

Is there a way to obtain this information without using VTK?


David Dubbeldam

This function writes out a VTK-file, a 3D histograms of the density. See the examples on Visualization.
You could also read this file yourself.