A Home-made Crystallographic Fortran Kit

  Over many years we have set up a number of simple Fortran programs which
can prove useful in day-to-day crystal structure work. They are in two groups,
those which need very little keyed-in data  and those which need to be able
to read a file of  atomic coordinates (i.e. one's own or part of some system
such as Shelx, Crystal..).

   In the former we have

MINITRAB     Key in cell dimensions (kept on file while needed) and
                       fractional coordinates of atoms A and B. Gives length
                       A - B.  If C is included, gives A - C, B - C and angle
                       A - B - C.

DSPACING     Key in cell dimensions. Gives d(hkl) for any hkl.

LAYER           Originally to get cell dimension from layerline
                       spacing on cylindrical films. Needs only wavelength,
                       film radius and layer line spacing.  Can be useful for
                       CCD images if clear layer lines at centre.

ORTH              Needs cell dimensions and fractional coords of atoms.
                       Gives orthogonal coordinates.

RECIP             From real cell dimensions gives reciprocal (1/d) cell
                       dimensions.

REAL              Reverse of RECIP.

CIRCLE            Give the pixel coordinates of any four points on a
                       CCD powder ring. Program gives pixel coords of
                       direct beam.

REFORM            Read  a hkl data file (e.g.  Shelx)  and convert as required.
 
SP3               Find missing methylene hydrogen atoms.


   Programs needing cell parameters and list of coordinates.


INTRAB            Intramolecular distances and angles.
 
BMFIT             Compare the coordinates of two sets of atoms from
                        the same or different cells. Find the best molecular
                        fit.

   Simple math routines.

MATRINV           Find the inverse of a 3 x 3 matrix.

ROTATE            Rotate any points about any angles to get
                        new coordinates.