CPPTRAJ rdf byres1/2 commands seem to be using the geometric center and not the center of mass

[srtippner97]

Hello,

I just encountered an issue using cpptraj.
When calculating the rdf between two molecules, I used the byres commands in order to calculate it between the centers of mass.
Additionally, I used the distance command to calculate the distances between the same centers. The histogram of the distances should resemble the rdf, which is not the case.
However, when using the geometric center (geom command) to calculate the distances, it matches perfectly with the rdf.
Therefore, I believe that byres1/2 is using the geometric center of mass and not the center of mass.

Best regards,
Simon

[drroe]

Thanks for the report. I'll try to look at this today.

[drroe]

This should be addressed once #1149 is merged. It adds the mass keyword to the rdf command to allow using either geometric center or center of mass.

[drroe]

Should be addressed by the PR. Let me know if not.

[drroe]

Hopefully the fix worked! If #1149 did not address this, please feel free to reopen this.