2.19 ********************
* EXTRMAP WRITE-UP *
********************
Program EXTRMAP extracts a region from an input electron density
map prepared by FSFOUR, and writes it to a file in a form suitable for
input to any of the averaging programs (MAPORTH,MAPAVG,SKEW,LSQROT
etc.) The file can also be used in MAPVIEW if the non-fsfour map mode
is specified. This program is generally used to extract a 3D region
from the map which encompasses the dimer, trimer etc to be averaged,
i.e. a crystallographic asymmetric unit. There are no restrictions on
the specified output region, i.e. unit cell edges can be crossed, both
in the positive and negative direction. Note that the same thing can
be done with MAPVIEW in interactive mode, but EXTRMAP is better suited
for incorporation into a batch control file for multiple cycle runs.
INPUT DATA (UNIT 5)
RECORD I PAMFIL (free format)
PAMFIL = Input parameter file, used only to get the
"running log" filename.
RECORD II INPMAP (free format)
INPMAP = Input map file, as generated by FSFOUR
RECORD III OUTMAP (free format)
OUTMAP = Output map file
RECORD IV XMIN, XMAX, YMIN, YMAX, ZMIN, ZMAX (free format)
XMIN =
XMAX =
Minimum and maximum coordinates, fractional
YMIN =
YMAX = defining volume to be extracted and output.
ZMIN =
ZMAX =
***** FILES *****
INPUT MAP FILE (BINARY) - standard FSFOUR output, in default
orientation i.e. NORN=0
OUTPUT MAP FILE (BINARY) - contains extracted region
record 1) A,B,C,AL,BE,GA,NX,NY,NZ,IXMN,IYMN,IZMN,IXMX,IYMX,IZMX
with first 6 values REAL*4, next 9 INTEGER*4, lengths in Angstroms,
angles in degrees.
NX =
Number of grid points defining one "cell length" along
NY = respective axis. Implicitly defines grid spacing as
del x = A/NX, del y = B/NY and del z = C/NZ
NZ =
IXMN, IXMX =
Minimum, maximum grid index defining map region such
IYMN, IYMX = that x (fractional) = IX * (del x) / A etc.
There are no restrictions on magnitudes or signs.
IZMN, IZMX =
The map follows as (IYMX-IYMN+1)*(IZMX-IZMN+1) records, with
each containing one row (IXMX-IXMN+1 REAL*4 values) along X,
starting at IXMN. Y is slowest varying, i.e. the file could have
been created with the following FORTRAN code:
DO 30 IY=IYMN,IYMX
DO 20 IZ=IZMN,IZMX
20 WRITE(LU)(RHO(IX,IY,IZ),IX=IXMN,IXMX)
30 CONTINUE