Hi there! We are currently developing some codes that involve the use of the density plots generated by GCMC codes. We would like these tools to be compatible with RASPA. Currently, it seems RASPA outputs two plots per guest in the simulation: a single plot for the entire guest (all guest atoms) and a plot for only the COM. Our code relies on a probability plot for each guest atom. Would it be possible to implement a VTK density plot for each site in each guest atom as ouput? As it stands, I see no way to deconvolute the total plot into a plot for each site, except by subtracting the COM data from the total. But this will only work for guests where there is an atom at the COM and where there are no more than two sites. Thus, it will work for CO2, but not (for example) H2O.
Hi there! We are currently developing some codes that involve the use of the density plots generated by GCMC codes. We would like these tools to be compatible with RASPA. Currently, it seems RASPA outputs two plots per guest in the simulation: a single plot for the entire guest (all guest atoms) and a plot for only the COM. Our code relies on a probability plot for each guest atom. Would it be possible to implement a VTK density plot for each site in each guest atom as ouput? As it stands, I see no way to deconvolute the total plot into a plot for each site, except by subtracting the COM data from the total. But this will only work for guests where there is an atom at the COM and where there are no more than two sites. Thus, it will work for CO2, but not (for example) H2O.