The serial number of the set from which to calculate the E-map. If 'SET n' is not specified, the set with the highest combined figure of merit will be used, and then if FOURIER routine is rerun the set with the next highest combined figure of merit will be used.
MAP
If MAP is specified, the Fourier-map will be printed on the lineprinter. The printing of the Fourier-map is rarely used. The output is in sections of constant y with x across the page and z running down it on a grid of about three points per angstrom. The maximum number of grid points across the page is 36 (i.e. about twelve angstroms in length). If more are needed, a new page is started.
LEVEL n
All numerical values in the Fourier-map greater than n will be underlined with **** in the lineprinter output to facilitate contouring. The default is 100. The map is automatically scaled between + and - 999 (approximately) at the grid points at which it is calculated. Note, however, that it is printed between + and - 99.
GRID x
The grid on which the Fourier-map is evaluated will have a spacing of approximately x angstroms. The default spacing is computed by the program.
LIMITS l1 l2 l3
The E-map will be printed from 0 to l1 along x, from 0 to l2 along y, from 0 to l3 along z. (This directive can be used only if associated to MAP directive).
PEAKS n
The number of peaks to be searched for in the map. The
default is the number of peaks for which
sum (occ(i)*m) = 1.3 * n
where occ is the crystallographic site occupancy factor,
m is the number of symmetry operators, n is the number of
non-hydrogen atoms in the unit cell.
LAYX
LAYY
LAYZ
This directive can be used if MAP directive is given. The Fourier-map will be printed in section of constant x (or y, or z). (The default is y).
RADIUS El x
The value x of the radius used to compute the connectivity is assigned to element El.
COORDINATION El dmin dmax [n]
The minimum and maximum value of the bond distanced are
assigned to element El.
n is the coordination type; Allowed values for bond angles
are:
n=1 85-145 Degrees
n=2 55-180 Degrees FOMIN x
Mimimum value of F(obs) (on absolute scale) to be used in the recycling procedure.
SIGMA x
Reflections with F(obs)/sigma(F) greater than x will be used in the recycling procedure.
DMAX x
Distances up to x between atoms will be printed.
RECYCLE n
Used to stop the recycling procedure after cycle number n. If n is equal to zero only the E-map will be calculated.
FRAGMENT string
Used to supply a known fragment to be completed. String is
the name of the file in which, for each atom, are stored
Element X Y Z