On 5/1/13 12:51 PM, Nathaniel Echols wrote:
We have discussed making a unified program ("phenix.molprobity") that would do something like this. There aren't any technical obstacles; the only reason it hasn't happened is that this really needs to happen as a part of a more comprehensive refactoring of both the validation tools in the Phenix GUI, and of the MolProbity server itself. Otherwise we will inevitably end up with another jumbled mess with lots of code duplication.
What an excellent idea for someones todo list -:) I would elaborate on this some more... Since validation in this context is not only checking model quality, but also checking data and model-to-data fit qualities, existing tools should probably be logically grouped into three: - data validation (phenix.xtriage, etc..) - model validation (all these numerous jiffies mentioned in this conversation) - model-to-data fit validation (phenix.model_vs_data, phenix.real_space_correlation, phenix.polygon, etc). Since all these tools were developed incrementally, there is duplication in what they output, duplication in relevant code, and there could be even inconsistencies... So that's right - to be healthy every programs needs a rewrite every so often! Pavel