We have been making good progress on support for unit cell rendering and
representation.
I missed the command documentation. How do I get from the asymmetric unit in the PDB file to the unit-cell-s?
build symmetry built crystallographic symmetry as defined in CRYST1 for the whole "molecule"= PDB file
build selected symmetry the same but only for selection
build selected (29.6 46.8 57.6) (90 90 90) P212121 explicit define unit cell length and angel and space group
build selected (29.6 46.8 57.6) (90 90 90) P212121 "-x,1/2+y,1/2-z" which of the transformations
build selected [-1 0 0 0 0 0 -1 0 0 0 0 1 0 ] any matrix
?
crystalEgon and I are starting to think about the multiple-cell construction of larger crystals. These would be created by translating the unit cell (with the atoms) to new positions.
We have a terminology problem. We need a 'name' for this larger crystal.
And a name that distinguishes it from the 'singleton unit cell'
Egon says that sybyl uses the term 'unit cell box' to describe this this.I think they call this simply box
Expand Unit Cells to Fill Box
CRYSIN mol_area EXPAND atom_expr xmin xmax ymin ymax zmin zmax inter_group [low high]
crystalHe found several other references to other (less well known) programs that use the term 'supercell'
Q: Are there other terms that are used?
Personally, I like 'unitcell' and 'supercell'
But I could also go with 'singleton unit cell' and 'multi unit cell'Regards, Jan
Q: What do people think?
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