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Orthogonalization Convention

The X-PLOR orthogonalization/fractionalization convention defines

in same direction as

;

is chosen such that

is in the plane defined by

and

. This convention is used by all X-PLOR routines. To avoid difficulties when using a different convention, read the coordinates, fractionalize them according to your convention, and then orthogonalize them using the X-PLOR convention.

xrefin
{===>} coor @your_convention.coordinates
coor rotate 
{===>}  matrix=( 0.0333 0.   0.0192     )            {*Use your convention.*}
               ( 0.     0.02 0.         )
               ( 0.     0.   0.0192     )
end
coor translate 
    vector=( 0. 0. 0. )                           {*Translate if necessary.*}
end

{===>} xrefin a=30. b=50. c=60. beta=120  end                  {*Unit cell.*}

coor orthogonalize end
{===>} write coordinates output=xplor_convention.coordinates end

Xplor-NIH 2025-03-21