Hi Yuri, phenix.fake_f_obs does something similar. It takes a PDB file with a model, and outputs an MTZ file with generated Fobs. It tries to include as many things as reasonably possible: - crystal anisotropy, - bulk-solvent; - local model model disorder; - global model vibrations using TLS, - adds H if missing, ... and more. You can take this fake data and refine model against it to R=0% (if you manage to come up with the appropriate refinement strategy). Not sure what it is good for, except for developers. Reflection file viewer is available from PHENIX GUI - it allowed you to see reciprocal space in 2 or 3D. See Nat's article "A lightweight, versatile framework for visualizing reciprocal-space data" here http://www.phenix-online.org/newsletter/ There are more tools in PHENIX that more or less fit into description of what you want, I guess. Pavel On 9/13/11 3:37 PM, Yuri wrote:
Hello Developers, This may be a silly idea after all, nonetheless: Would it be possible (worhtwhile) to have a tool that lets the user input a molecule of a certain type (probably rather small size, i.e, an amino acid or cofactor), and then input a space group. Phenix could then generate a relection file that would be displayed using either data2d or 3d viewer. Obviously there are many other factors to be considered but just an idea...