Arnon Lavie wrote:
Hi - I would like to calculate the difference of two columns in a mtz
file - specifically of the native and heavy atom structure factor
columns. The difference should be in a new column. What is the easiest
way of doing this?
Arnon
sftools will do this. Here is a script to calculate something different
but a similar idea.
#!/bin/csh -f
# Run sftools to calculat I and SIGI from F and SIGF, and append results
# Scale both by 0.001
#
#
# mtzdmp /y/people/ccp4/cadd/hipip.mtz
# P21
# H K L FP SIGFP DANO SIGDANO
sftools <<eof
read /y/programs/xtal/ccp4-4.2.1/examples/toxd/toxd.mtz
CALC J COL ITOXD3 = 0.001 COL FTOXD3 * COL FTOXD3 *
CALC Q COL SIGITOXD3 = 0.002 COL FTOXD3 * COL SIGFTOXD3 *
WRITE toxd+I.mtz
END
eof
