[phenixbb] symmetry related bond restraint

Bryan Lepore bryanlepore at gmail.com
Fri Aug 26 08:49:53 PDT 2011

[ dev-837 ]

I am trying to understand a symmetry operation from coot as it bears
on phenix bond in the geometry restraints. in essence:

in coot, origin-pre-shift is (-1 0 0) and the symmetry-related atom I want is

Y,X,-Z + (0 1 1)

however, the correct operation in phenix is


... I suspect I simply do not understand the transformation. if i
could at least confirm this math is correct, i'd appreciate it.


* SG92

* apparently correct because the geometry checks fail otherwise

* the scenario is similar to the thread linked below:

* essentially a crosspost by me on coot the other day :

* coot 0.6.2 rev-3562

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