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.