[phenixbb] Twinned Refinement in P 1 21 1
Ralf Grosse-Kunstleve
rwgrosse-kunstleve at lbl.gov
Wed Sep 28 22:14:17 PDT 2011
On Tue, Sep 27, 2011 at 8:34 PM, Yuri <yuri.pompeu at ufl.edu> wrote:
> I dont see spcgrp number 20 on here?
> Should I be concerned?
>
No. It only shows the point groups. The lattice symmetry will be as hoped
when building the R-free flags.
Ralf
>
>>>> Unit cell: (44.767, 130.64, 88.33, 90, 104.6, 90)
> Space group: P 1 (No. 1)
>
> Angular tolerance: 5.000 degrees
>
> Similar symmetries
> ==================
>
> Symmetry in minimum-lengths cell: C m m m (x+y,2*y,z) (No. 65)
> Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
> Symmetry-adapted cell: (44.767, 88.36, 130.64, 90, 90, 104.674)
> Conventional setting: C m m m (No. 65)
> Unit cell: (44.767, 170.956, 130.64, 90, 90, 90)
> Change of basis: x-1/2*z,1/2*z,-y
> Inverse: x+y,-z,2*y
> Maximal angular difference: 0.079 degrees
>
> Symmetry in minimum-lengths cell: C 1 2/m 1 (x-y,2*x,z) (No. 12)
> Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
> Symmetry-adapted cell: (44.767, 88.36, 130.64, 90, 90, 104.674)
> Conventional setting: C 1 2/m 1 (No. 12)
> Unit cell: (170.956, 44.767, 130.64, 90, 90, 90)
> Change of basis: 1/2*z,-x+1/2*z,-y
> Inverse: x-y,-z,2*x
> Maximal angular difference: 0.079 degrees
>
> Symmetry in minimum-lengths cell: C 1 2/m 1 (x+y,2*y,z) (No. 12)
> Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
> Symmetry-adapted cell: (44.767, 88.36, 130.64, 90, 90, 104.674)
> Conventional setting: C 1 2/m 1 (No. 12)
> Unit cell: (44.767, 170.956, 130.64, 90, 90, 90)
> Change of basis: x-1/2*z,1/2*z,-y
> Inverse: x+y,-z,2*y
> Maximal angular difference: 0.079 degrees
>
> Symmetry in minimum-lengths cell: P 1 1 2/m (No. 10)
> Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
> Symmetry-adapted cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
> Conventional setting: P 1 2/m 1 (No. 10)
> Unit cell: (44.767, 130.64, 88.33, 90, 104.6, 90)
> Change of basis: x,y,z
> Inverse: x,y,z
> Maximal angular difference: 0.000 degrees
>
> Symmetry in minimum-lengths cell: P -1 (No. 2)
> Input minimum-lengths cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
> Symmetry-adapted cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
> Conventional setting: P -1 (No. 2)
> Unit cell: (44.767, 88.33, 130.64, 90, 90, 104.6)
> Change of basis: x,z,-y
> Inverse: x,-z,y
> Maximal angular difference: 0.000 degrees
>
> --
> Yuri Pompeu
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