Hi Ed, if you are familiar with CCTBX then
map_value = map_data.eight_point_interpolation(site_fractional) Also, there is a similar method that will just give you the density value at closes grid point. Let me know if interested, and I can send you a 10 lines Python script-example that will do it. Pavel. On Fri, Apr 1, 2011 at 8:16 AM, Ed Pozharski <epozh...@umaryland.edu> wrote: > I need to calculate the electron density values for a list of spatial > locations (e.g. atom positions in a model) using an mtz-file that > already contains map coefficients. To write my own code may be easier > than I think (if one can manipulate mtz columns, isn't the only problem > left how to incorporate symmetry-related reflections?), but I would need > an alternative at least for troubleshooting purposes. So, > > Does anyone know of a software tool that can calculate point electron > density for every atom in a structure? > > If I would have to bring a dependency into this, the best choice for me > would be clipper libs. > > Thanks in advance, > > Ed. > > > -- > "I'd jump in myself, if I weren't so good at whistling." > Julian, King of Lemurs >
