$ass/user ccp4_master:[ccp4.examples.toxd]toxd.mtz hklin $ass/user CCP4_SCR:toxd_phase_mir.mtz hklout $mlphare TITLE 9 refining cycles + 1 phasing cycle RESO 15.0 2.7 SCALE SIGFP 1.0 CYCLE 10 THRES 2.5 0.5 ANGLE 10 PRINT AVE AVF LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 - DPH1=ANAU20 SIGDPH1=SIGANAU20 - FPH1=FAU20 SIGFPH1=SIGFAU20 - FPH2=FMM11 SIGFPH2=SIGFMM11 - FPH3=FI100 SIGFPH3=SIGFI100 LABOUT ALLIN FHOUT DERIV 1 2 3 DERIV AU20 DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO 10.0 2.7 ISOE 1575.10 1685.89 1100.50 959.22 1019.41 1069.37 938.56 708.38 ANOE 95.00 338.73 348.88 326.07 288.25 273.30 296.62 242.99 ATOM AU 0.177 0.104 -0.114 9.917 4.870 BFAC 25.000 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL ATOM AU 0.218 0.138 -0.105 4.877 3.884 BFAC 25.000 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL DERIV MM11 DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO 15.0 2.7 ISOE 1317.60 982.20 979.32 949.91 1171.85 1305.56 1062.66 1072.83 ATOM HG 0.180 0.294 0.089 13.413 BFAC 25.000 ATREF X ALL Y ALL Z ALL OCC ALL DERIV I100 DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO 15.0 2.8 ISOE 771.46 643.88 744.48 820.23 1193.73 1477.05 1100.56 977.51 ATOM I 0.491 0.370 0.487 8.400 BFAC 25.000 ATREF X ALL Y ALL Z ALL OCC ALL END $! $! Another example - Not FHOUT, HLOUT instead. $! $ass/user ccp4_master:[ccp4.examples.toxd]toxd.mtz hklin $ass/user CCP4_SCR:toxd_phase_mir.mtz hklout $ass/user ccp4_scr:new.com newparm $mlphare TITLE 9 refining cycles + 1 phasing cycle RESO 15.0 2.7 SCALE SIGFP 1.0 CYCLE 10 SCRIPT THRES 2.5 0.5 ANGLE 10 PRINT AVE AVF LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 - FPH1=FAU20 SIGFPH1=SIGFAU20 LABOUT ALLIN PHIB=PHI_mir FOM=W_mir HLOUT DERIV AU20 DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO 10.0 2.7 ISOE 1575.10 1685.89 1100.50 959.22 1019.41 1069.37 938.56 708.38 ANOE 95.00 338.73 348.88 326.07 288.25 273.30 296.62 242.99 ATOM AU 0.177 0.104 -0.114 9.917 4.870 BFAC 25.000 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL ATOM AU 0.218 0.138 -0.105 4.877 3.884 BFAC 25.000 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL END