XPLOR-NIH version 2.9.5 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: [unknown] on: x86/Linux at: 04-Jun-04 10:28:26 X-PLOR>remarks file: xreduce.inp X-PLOR>remarks test merging/reducing/expanding reflections X-PLOR> X-PLOR>{* test merging of reflections *} X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> fwindow 0. 100000. XREFINE> resolution 0.1 30. XREFINE> hermitian=false XREFINE> reflection REFLection> index 1 2 3 fobs 40. phase 90. fom 0.5 XRRR2: 6 new reflections have been added. XREFINE> write reflection fobs fcalc fpart fom weight sigma end XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 6 NREFlection= 6 ANOMalous=TRUE { equiv. to HERMitian=FALSe} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FCALC DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FPART DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FOM DOMAin=RECIprocal TYPE=REAL END DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END INDE -3 -4 -5 FOBS= 20.000 50.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 0.000 INDE -2 -3 -4 FOBS= 30.000 60.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.400 WEIGHT= 1.000 SIGMA= 0.000 INDE -1 -2 -3 FOBS= 40.000 90.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 4.000 INDE 1 2 3 FOBS= 40.000 90.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 0.000 INDE 2 3 4 FOBS= 30.000 60.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.400 WEIGHT= 1.400 SIGMA= 0.000 INDE 3 4 5 FOBS= 20.000 50.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 0.000 XREFINE> reflection REFLection> index 1 2 3 fcalc 3. 3.5 fpart 4. 4.5 sigma 3.0 REFLection: data will be merged with existing data. XRRR2: 1 new reflections have been added. XREFINE> write reflection fobs fcalc fpart fom weight sigma end XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 7 NREFlection= 7 ANOMalous=TRUE { equiv. to HERMitian=FALSe} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FCALC DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FPART DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FOM DOMAin=RECIprocal TYPE=REAL END DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END INDE -3 -4 -5 FOBS= 20.000 50.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 0.000 INDE -1 2 -5 FOBS= 20.000 0.000 FCALC= 4.000 4.500 FPART= 0.000 0.000 FOM= 0.000 WEIGHT= 3.000 SIGMA= 0.000 INDE -2 -3 -4 FOBS= 30.000 60.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.400 WEIGHT= 1.000 SIGMA= 0.000 INDE -1 -2 -3 FOBS= 40.000 90.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 4.000 INDE 1 2 3 FOBS= 40.000 90.000 FCALC= 3.000 3.500 FPART= 4.000 4.500 FOM= 0.500 WEIGHT= 1.000 SIGMA= 3.000 INDE 2 3 4 FOBS= 30.000 60.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.400 WEIGHT= 1.400 SIGMA= 0.000 INDE 3 4 5 FOBS= 20.000 50.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 0.000 XREFINE>end X-PLOR> X-PLOR>{* test expand / reduce *} X-PLOR> X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> resolution 1. 30. XREFINE> a=40. b=40. c=40. XREFINE> hermitian=true XREFINE> reflection REFLection> index 1 2 3 fobs 40. phase 90. fom 0.5 XRRR2: 9 new reflections have been added. XREFINE> write reflection fobs fcalc fpart fom weight sigma end XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 6 reflections have been deleted. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 3 NREFlection= 3 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FCALC DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FPART DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FOM DOMAin=RECIprocal TYPE=REAL END DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END INDE 1 2 3 FOBS= 40.000 270.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 4.000 INDE 2 3 4 FOBS= 30.000 300.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.400 WEIGHT= 1.400 SIGMA= 0.000 INDE 3 4 5 FOBS= 20.000 310.000 FCALC= 0.000 0.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 0.000 XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> resolution 1. 30. XREFINE> a=40. b=40. c=40. XREFINE> symmetry (-x,y+1/2,-z) XREFINE> reflection REFLection> index 1 2 3 fobs 40. phase 90. fom 0.5 fpart 1. 2. XRRR2: 8 new reflections have been added. XREFINE> write reflection fobs fcalc fpart fom weight sigma end XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 5 reflections have been deleted. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 3 NREFlection= 3 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FCALC DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FPART DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FOM DOMAin=RECIprocal TYPE=REAL END DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END INDE 1 2 3 FOBS= 40.000 270.000 FCALC= 3.000 356.000 FPART= 1.000 2.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 0.000 INDE 2 3 4 FOBS= 30.000 120.000 FCALC= 0.000 0.000 FPART= 5.000 174.000 FOM= 0.400 WEIGHT= 1.400 SIGMA= 0.000 INDE 3 4 5 FOBS= 20.000 50.000 FCALC= 2.000 3.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 0.000 XREFINE> XREFINE> herm=false XPARSE: expanding data set (h,k,l)->{(h,k,l),(-h,-k,-l)} XEXPA2: 3 new reflections have been generated. XREFINE> expand XREDUC: mapping reflections into standard asymmetric unit. XEXPA2: 6 new reflections have been generated. XREFINE> hermitian=true %XPARSE-warning: data reduced to hemisphere. Anomalous signal may be lost. XREFINE> write reflection fobs fcalc fpart fom weight sigma end XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 6 reflections have been deleted. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 6 NREFlection= 6 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FCALC DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FPART DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FOM DOMAin=RECIprocal TYPE=REAL END DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END INDE 1 -2 3 FOBS= 40.000 90.000 FCALC= 3.000 4.000 FPART= 1.000 358.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 0.000 INDE 1 2 3 FOBS= 40.000 270.000 FCALC= 3.000 356.000 FPART= 1.000 2.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 0.000 INDE 2 -3 4 FOBS= 30.000 60.000 FCALC= 0.000 0.000 FPART= 5.000 6.000 FOM= 0.400 WEIGHT= 1.400 SIGMA= 0.000 INDE 2 3 4 FOBS= 30.000 120.000 FCALC= 0.000 0.000 FPART= 5.000 174.000 FOM= 0.400 WEIGHT= 1.400 SIGMA= 0.000 INDE 3 -4 5 FOBS= 20.000 310.000 FCALC= 2.000 357.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 0.000 INDE 3 4 5 FOBS= 20.000 50.000 FCALC= 2.000 3.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 0.000 XREFINE> XREFINE> expand XEXPA2: 0 new reflections have been generated. XREFINE> herm=true XREFINE> XREFINE> do (sigma=1/s()) XREDUC: mapping reflections into standard asymmetric unit. DO> write reflection fobs fcalc fpart fom weight sigma end XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 6 Total of 6 structure factor elements were selected. XRTEST: number of selected reflections 6 NREFlection= 6 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FCALC DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FPART DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FOM DOMAin=RECIprocal TYPE=REAL END DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END INDE 1 -2 3 FOBS= 40.000 90.000 FCALC= 3.000 4.000 FPART= 1.000 358.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 10.690 INDE 1 2 3 FOBS= 40.000 270.000 FCALC= 3.000 356.000 FPART= 1.000 2.000 FOM= 0.500 WEIGHT= 1.000 SIGMA= 10.690 INDE 2 -3 4 FOBS= 30.000 60.000 FCALC= 0.000 0.000 FPART= 5.000 6.000 FOM= 0.400 WEIGHT= 1.400 SIGMA= 7.428 INDE 2 3 4 FOBS= 30.000 120.000 FCALC= 0.000 0.000 FPART= 5.000 174.000 FOM= 0.400 WEIGHT= 1.400 SIGMA= 7.428 INDE 3 -4 5 FOBS= 20.000 310.000 FCALC= 2.000 357.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 5.657 INDE 3 4 5 FOBS= 20.000 50.000 FCALC= 2.000 3.000 FPART= 0.000 0.000 FOM= 0.300 WEIGHT= 1.000 SIGMA= 5.657 XREFINE> XREFINE> XREFINE>end X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 877785 current use= 846377 X-PLOR: total CPU time= 0.1300 s X-PLOR: entry time at 10:28:26 04-Jun-04 X-PLOR: exit time at 10:28:26 04-Jun-04