General fourier inversion program showing atom positions
Description:
-
A general program to calculate Fourier sums. It allows fourier sections,
projections, general plane sections and error maps to be calculated.
Facilities are provided for saving and restoring maps to and from file. The
output can be recorded by printer and/or plotted as a contoured map.
This program is similar to FOURPL except that the atom positions are marked
on the maps and identified by their symbols in a key which is drawn in place
of the list of contours
The program may be loaded with different graphics libraries to obtain output
for different graphics output devices.
Input:
-
The crystal data file must contain:
-
A cards
giving the atomic positions
A
C card
with the cell dimensions
S cards
giving the symmetry
M cards
defining which maps to draw and how they are defined
- (see the CCSL users' manual)
A file containing the data from which the Fourier sum is to be calculated
This is in general supposed to contain h, k, l, F1, F2, F3 ... in
format (3I5,nF10.5). The number of F's to be read and ther interpretation
depends on the values of FTYP and DTYP read from the
M cards
. The range of
hkl must span the asymmetric unit of reciprocal space and not more.
If there is an
M GET card
: a file containing a previously "saved" map.
If there is an
M READ card
: a file containing a previously dumped map.
Output:
-
The usual listing file reporting the data which have been read. If there is
an
M PRIN card
this file also contains the values of the fourier summation
at the points requested. These numbers are rounded to integers so the
scale (given by M SCAL) must be chosen to ensure they are not all zero.
If there is an
M PLOT card
: graphical output whose form depends upon the
graphical library being used.
If there is an
M SAVE card
: An output file containing the "saved" maps.
Notes:
-
To obtain output to different graphics devices the program must be linked
with the appropriate version of the hardware dependent subroutines PIGLET
etc. from the PIG section of CCSL Currently available are:
- PIGLET ............. for Benson plotter
PIGPG .............. for PGPLOT library (T.J. Pearson)
PIGTEK ............. forTektronix library
PIGGKS ............. for GKS
PIGPOS ............. Postscript output
and, except in the case of PIGPOS, the appropriate graphics library
Running the program:
-
Ensure that the terminal from which the program is to be run is appropriate
to the graphics library with which the program was linked.
On running the program the user is asked for the name of the crystal data
file, and the name of the file containing data for the Fourier
coefficients (reflection data). Any further dialogue is driven by the
graphics library and is usually confined to an enquiry as to whether a
hard copy of a map is required. If no contour values are given on
M cards
and an
M PLOT card
is present, the program will ask for them interactively.
Calls:
- ATMPLO
ATOPOS
ERRMAP
FORIER
FOUR1Z
FOURGP
FRAME
GETMAP
MAPDRW
MAPFRA
MAPKEY
MAPTIT
NOPFIL
OPSYM
PICMOV
PIGLET
PLTTXT
PREFIN
PRNTMP
RECIP
SAVMAP
SETFOU
SPCSET
Common blocks used:
-
- /IOUNIT/ to use LPT LUNI
- /MAPDA/ to use NDIM NOBSIN NUSED
- /PLOMAP/ to use WIDPIC HGTPIC
*** FORFIG corrected by PJB Mar 87 ***
Classification:
Fourier Calculations . . . . . . . Main Program
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE