On 26/01/12 21:48, Ezra Peisach wrote:
Personally, I like the ability to at least have a sanity check of the HETNAM with the dictionary - and if they do not match - do not use it... Assuming people provide a unique name in their dictionary - even if it is FOO1, FOO2, etc - this could catch the issue. This assumes that the refinement programs output such information.
I agree with this (except that, AFAICS, it is an issue for restraints generation, not refinement programs).
For places that one cannot ensure the dictionary restraint file is proper, maybe a coot preference/configuration of ligands in which coot should not assume the loaded dictionary is correct. One could put LIG, DRG, XXX in it. If someone then manually reads in a restraint file - then you use it.
I agree with this too - and is what I have now implemented (ok, a touch more work is needed, but this is how it will look).
Does coot save the location of dictionary files manually loaded?
Yes it does (dictionaries-read) Paul.
