Martyn Winn wrote:
Yes, there is:
C input FP(+)
IF(LOOKUP(23).GT.0 .AND. IFSQ.NE.0)
+ SCCHK = 99999.00/(RANGES(2,LOOKUP(23))* RANGES(2,LOOKUP(23)))
C
IF (SCAL.GE.SCCHK .AND.IFSQ.NE.0) SCAL = SCCHK
IF(IFSQ.NE.0) WRITE(6,'(/,a,/,a,F8.4,/)')
+ ' *** You are inputting Fs and requesting Is to be output.',
+ ' *** The Fs will be squared and scaled by:',SCAL
which works for me. That has been there for years.
The caveat is that it is only applied for the FSQUARED option.
I believe Ian and George want it for the I, SIGI route too.
Precisely! Now this needs to be applied to output I and sigI directly
without going via F and sigF
I and sigI output in this way (plus the free R flag) should be the
default for the 'SHELX' keyword,
it has after all been the standard SHELX format since 1993 (and without
the free R flag, since 1969).
I've taken out the header and FREE text. This will apply to all SHELX
output from mtz2various, whether for SHELXD, SHELXL, 3rd party apps. If
anyone uses this info they'd better let me know asap.
Good. With the junk removed all SHELX programs (and all 3rd party
programs that
are SHELX-compatible) should work fine. Maybe CCP4i can make sure that
the intensities
don't get lost from the mtz file somewhere on the way.
George
