[buster-discuss] Help needed : constrained occupancy refinement

[Clemens Vonrhein]

Dear Jose,

On Wed, Mar 08, 2017 at 09:33:49AM +0000, Jose Artur Brito wrote:
>    The file refine_noHs-coot-reviewed_4.2.2_withHs_edited.gelly contains:
> 
>    NOTE BUSTER_RESET_CONSTANT_COMBINE
>    NOTE BUSTER_SET AltOccAll = Empty
>    NOTE BUSTER_SET AltOcc1    = { D|1:*.A}

What is still missing is

     NOTE BUSTER_COMBINE OCC AltOcc1

to tell BUSTER to refine a group occupancy for all atoms in the
AltOcc1 set.

>    NOTE BUSTER_SET AltOccAll = AltOccAll + AltOcc1
>    NOTE BUSTER_SET AltOcc2    = { E|1:*.B}
>    NOTE BUSTER_OCCSUM 1.0 0.005 D|1:S2.A E|1:S.B
>    NOTE BUSTER_SET AltOccAll = AltOccAll + AltOcc2

The above is not needed here, because E|1 is a single-atom residue
anyway (to nothing to combine into a group)

>    NOTE BUSTER_SET FixOcc = All
>    NOTE BUSTER_SET FixOcc = FixOcc \ AltOccAll
>    NOTE BUSTER_CONSTANT OCC FixOcc

So try with

   NOTE BUSTER_RESET_CONSTANT_COMBINE

   NOTE BUSTER_SET AltOccAll = Empty

   NOTE BUSTER_SET AltOcc1    = { D|1:*.A}
   NOTE BUSTER_SET AltOccAll = AltOccAll + AltOcc1
   NOTE BUSTER_COMBINE OCC AltOcc1

   NOTE BUSTER_SET AltOcc2    = { E|1:*.B}
   NOTE BUSTER_SET AltOccAll = AltOccAll + AltOcc2

   NOTE BUSTER_OCCSUM 1.0 0.005 D|1:S2.A E|1:S.B

   NOTE BUSTER_SET AltOccAll = AltOccAll + AltOcc2
   NOTE BUSTER_SET FixOcc = All
   NOTE BUSTER_SET FixOcc = FixOcc \ AltOccAll
   NOTE BUSTER_CONSTANT OCC FixOcc

and let us know if that doesn't work.

Cheers

Clemens