Re: [ccp4bb]: problem about fft option FILLIN

[Edward Berry <eaberry@lbl.gov>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

weishu Bu wrote:
> Dear All,
> Did somebody have experience to try fft has keyword fillin which causes it
> to substitute Fc for Fo in nFo-mFc maps.
> I am useing fillin to the value of missing F's,but, it seems to make no
> difference to the overall statistics, or to maps calculated. has it really
> filled? or something wrong in my code:

Dear Weishu,
I've been using FILLIN with blind faith- I guess I never checked if it 
actually works. However the simple test of calculating a map with 
fillin and then calculating structure factors from the map seems to show it 
works as advertised: Without fillin, all the missing reflections return
amplitude zero within the precision of the format statement. With fillin
they return the original Fcalc values. (Notice this is in the low resolution
area where most of the reflections are behind the beam-stop- our completeness 
isn't really this bad!)

setenv HIRES 3.5
setenv LORES 999.


fft \
 hklin p2gs.mtz \
 mapout temp.map \
 <<EOF-fft
TITLE  fft map 
RESO $LORES $HIRES
LABIN  F1=FP F2=FC PHI=PHIC
 SCALE F1 2.0 0.0
 SCALE F2 1.0 0.0
FILLIN  !comment this out to see the difference!
EOF-fft

sfall \
       mapin   temp.map \
       hklin p2gfobs.mtz \
       hklout  p2g.mtz \
<< END-sfall
TITL Calc Fc's from map
MODE SFCALC mapin hklin
RESO $LORES $HIRES
LABI FP=FP  SIGFP=SIGFP
LABO FC=FC PHIC=PHIC
END
END-sfall

mtzdump hklin p2g.mtz <<eof
resol 999. 35.
eof
    H   K   L        FP       SIGFP      FC       PHIC
without fillin:
   -2   0   1         ?         ?        0.00      0.00
   -2   0   2         ?         ?        0.00    180.00
   -2   1   1         ?         ?        0.00    176.94
   -2   1   2     1344.35     20.29   1132.22    111.99
   -2   2   1         ?         ?        0.00   -178.03
   -2   2   2     1396.96     23.40    721.38    137.81
   -2   3   1         ?         ?        0.00     -8.49
   -1   0   1         ?         ?        0.00    180.00
   -1   0   2         ?         ?        0.00      0.00
   -1   1   1         ?         ?        0.00      0.00
with fillin:
   -2   0   1         ?         ?     1076.34    180.00
   -2   0   2         ?         ?     3310.45    180.00
   -2   1   1         ?         ?     3030.60    159.73
   -2   1   2     1344.35     20.29   1132.23    111.99
   -2   2   1         ?         ?     2553.91    -28.65
   -2   2   2     1396.96     23.40    721.38    137.81
   -2   3   1         ?         ?     4902.86     50.11
   -1   0   1         ?         ?     1413.92      0.00
   -1   0   2         ?         ?     2574.39    180.00
   -1   1   1         ?         ?     2418.47    -23.43
And the SF used to make the map:
mtzdump hklin p2gs.mtz <<eof
resol 999. 35.
eof
   -2   0   1         ?         ?     1076.34    180.00
   -2   0   2         ?         ?     3310.45    180.00
   -2   1   1         ?         ?     3030.60    159.73
   -2   1   2     1344.35     20.29   1556.47    111.99
   -2   2   1         ?         ?     2553.91    -28.65
   -2   2   2     1396.96     23.40   2072.54    137.81
   -2   3   1         ?         ?     4902.86     50.11
   -1   0   1         ?         ?     1413.92      0.00
   -1   0   2         ?         ?     2574.39    180.00
   -1   1   1         ?         ?     2418.47    -23.43