REFORIGIN (CCP4: Unsupported Program)
NAME
reforigin
- apply best origin shift to PDB atom co-ords according to reference file
SYNOPSIS
reforigin XYZIN working.pdb
XYZREF reference.pdb
XYZOUT output.pdb
[ SPACEGROUP <sg_name or sg_num> ]
[ DMAX <dmax> ]
DESCRIPTION
"reforigin" automatically re-origins (and changes the a.u. if necessary) a
PDB dataset to a reference dataset (useful after MR when the model and
target structures have the same space group and cell, or nearly the same
cell). The required transformations are point-group dependent.
INPUT AND OUTPUT FILES
The following input and output files are used by the program:
Input Files:
-
XYZIN
-
Input PDB file which is to be re-origined.
-
XYZREF
-
Input PDB file with reference structure.
Output Files:
-
XYZOUT
-
Output file that contains the coordinates after the origin shift.
OTHER INPUT
Note that this input is currently set on the command line.
- SPACEGROUP <sg_name or sg_num>
- This is optional if the spacegroup is in the working CRYST1 record.
- DMAX <dmax>
- Maximum RMS deviation for fitting co-ordinates: default = 5 A.
PROBLEMS
The program assumes the standard orthogonalisation convention.
SEE ALSO
pdbset - can apply arbitrary translations,
see SHIFT keyword.
AUTHORS
Ian Tickle, Astex Technology