2.28 *******************
* MRGMSK WRITE-UP *
*******************
This program is used to merge two different mask files into a
single mask file. It is needed when one wants to create an averaging
mask from a set of input atomic coordinates, and the
noncrystallographic symmetry present is not purely rotational with
order of rotation N where N is an integer, i.e. if arbitrary rotations
and/or post rotation translations are required. In that case MDLMSK
should be run two or more times, with each run generating a mask for a
different molecule in the asymmetric unit, and SPECIFYING A UNIQUE
MASK NUMBER. Program MRGMSK can then combine all of the individual
mask files into one, which can be used for averaging, operator
refinement etc. All of the input masks must cover precisely the same
map volume, and use the same map grid spacing. The output mask will
correspond to this volume and spacing as well. If both of the input
masks identify the same grid point as being within its envelope, the
status of that point is changed to indicate non-molecule, since it
is not clear to which molecule it should belong. The number of such
overlapping points is output. The output mask can be examined in
MAPVIEW, in which case the different molecular masks will be shown in
different colors. This program is interactive and prompts for the
input and output mask files, and the standard parameter file.
******** FILES ********
INPUT (AND OUTPUT) MASK FILES (BINARY)
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 mask follows as (IYMX-IYMN+1)*(IZMX-IZMN+1) records, with each
containing one row (IXMX-IXMN+1 BYTE values) along X, starting at
IXMN. Y is slowest varying, i.e. the file could have been created with
the following FORTRAN code, where array MASK is defined to be FORTRAN
type BYTE:
DO 30 IY=IYMN,IYMX
DO 20 IZ=IZMN,IZMX
20 WRITE(LU)(MASK(IX,IY,IZ),IX=IXMN,IXMX)
30 CONTINUE