If GraphEnt was compiled without the CCP4 library but CCP4 output is requested, the program will write out a NA4 map file.
The first step is to prepare the list of reflections expanded to P1. Do this with a script like this one :
# First select data mtzutils hklin nat_pt2.mtz hklout zone.mtz << eof ONEFILE INCLUDE ALL AXIS 0KL RUN eof cad: # Expand to P1 cad hklin1 zone.mtz hklout P1.mtz << eof OUTLIM SPACEGROUP 1 LABIN FILE 1 ALL END eof # Convert to ASCII mtz2various hklin P1.mtz hklout inter.hkl << eof OUTPUT USER '(3I4,4F12.4)' RESOLUTION 15.0 3.5 LABIN FP=FP SIGFP=SIGFP FPH=F_PT2 SIGFPH=SIG_PT2 END eof
This should give you an ASCII file (name inter.hkl) containing the list of reflections :
0 -10 1 448.6000 8.3000 453.0195 3.2916 0 -10 2 255.5000 11.1000 283.5624 2.0974 0 -10 3 200.5000 12.4000 0.0000 0.0000 0 -10 4 453.0000 9.2000 463.3860 3.3652 0 -10 5 324.2000 10.4000 392.3400 2.8590 0 -10 6 244.2000 11.1000 201.8858 1.5782 0 -10 7 566.8000 8.5000 453.3524 3.3002 .........................................................
Then edit this file and add a line at the top containing the keyword AUTO, the unit cell dimensions and the space group number :
AUTO 30.400 42.100 81.400 90.000 90.000 90.000 20 0 -10 1 448.6000 8.3000 453.0195 3.2916 0 -10 2 255.5000 11.1000 283.5624 2.0974 0 -10 3 200.5000 12.4000 0.0000 0.0000 0 -10 4 453.0000 9.2000 463.3860 3.3652 0 -10 5 324.2000 10.4000 392.3400 2.8590 0 -10 6 244.2000 11.1000 201.8858 1.5782 0 -10 7 566.8000 8.5000 453.3524 3.3002 .........................................................
Run GraphEnt till the stage of actually starting the calculation, then stop it with <CTRL-C>. You should now have a file named MAXENT_AUTO.IN :
CELL 30.40000 42.10000 81.40000 90.00000 90.00000 90.00000 SPACEGROUP 20 MAP_FORMAT ASCII DIFF_PATT PERMUTATION 3 2 1 GRID 140 80 1 VERBOSE REFLECTIONS 0 -10 1 448.60001 8.30000 453.01950 3.29160 0 -10 2 255.50000 11.10000 283.56241 2.09740 0 -10 3 200.50000 12.40000 0.00000 0.00000 0 -10 4 453.00000 9.20000 463.38599 3.36520 ................................................................................
Edit this file and change the MAP_FORMAT from ASCII to NA4. Then run GraphEnt with
GraphEnt MAXENT_AUTO.IN