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 10:28:21 X-PLOR>remarks test file xgenerate.inp X-PLOR>remarks By Axel T. Brunger X-PLOR> X-PLOR>{* ============================= *} X-PLOR>{* test xrefin generation option *} X-PLOR>{* ============================= *} 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> nreflection=1000 XREFIN: allocating space for 1000 reflections. XREFINE> a=10.01 b=10.01 c=10.01 alpha=90. beta=120. gamma=90. XREFINE> symmetry=(x,y,z) XREFINE> resolution 2. 10. XREFINE> generate XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 208 new reflections have been generated. XREFINE> do (weight=s()) XREDUC: mapping reflections into standard asymmetric unit. DO> write reflection weight end XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 208 Total of 208 structure factor elements were selected. XRTEST: number of selected reflections 208 NREFlection= 208 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END INDE 1 0 0 WEIGHT= 0.115 INDE 2 0 0 WEIGHT= 0.231 INDE 3 0 0 WEIGHT= 0.346 INDE 4 0 0 WEIGHT= 0.461 INDE -4 1 0 WEIGHT= 0.472 INDE -3 1 0 WEIGHT= 0.360 INDE -2 1 0 WEIGHT= 0.251 INDE -1 1 0 WEIGHT= 0.153 INDE 1 1 0 WEIGHT= 0.153 INDE 2 1 0 WEIGHT= 0.251 INDE 3 1 0 WEIGHT= 0.360 INDE 4 1 0 WEIGHT= 0.472 INDE -3 2 0 WEIGHT= 0.400 INDE -2 2 0 WEIGHT= 0.305 INDE -1 2 0 WEIGHT= 0.231 INDE 0 2 0 WEIGHT= 0.200 INDE 1 2 0 WEIGHT= 0.231 INDE 2 2 0 WEIGHT= 0.305 INDE 3 2 0 WEIGHT= 0.400 INDE -3 3 0 WEIGHT= 0.458 INDE -2 3 0 WEIGHT= 0.378 INDE -1 3 0 WEIGHT= 0.321 INDE 0 3 0 WEIGHT= 0.300 INDE 1 3 0 WEIGHT= 0.321 INDE 2 3 0 WEIGHT= 0.378 INDE 3 3 0 WEIGHT= 0.458 INDE -2 4 0 WEIGHT= 0.461 INDE -1 4 0 WEIGHT= 0.416 INDE 0 4 0 WEIGHT= 0.400 INDE 1 4 0 WEIGHT= 0.416 INDE 2 4 0 WEIGHT= 0.461 INDE 0 5 0 WEIGHT= 0.500 INDE -2 -4 1 WEIGHT= 0.447 INDE -1 -4 1 WEIGHT= 0.416 INDE 0 -4 1 WEIGHT= 0.416 INDE 1 -4 1 WEIGHT= 0.447 INDE -3 -3 1 WEIGHT= 0.428 INDE -2 -3 1 WEIGHT= 0.360 INDE -1 -3 1 WEIGHT= 0.321 INDE 0 -3 1 WEIGHT= 0.321 INDE 1 -3 1 WEIGHT= 0.360 INDE 2 -3 1 WEIGHT= 0.428 INDE -4 -2 1 WEIGHT= 0.461 INDE -3 -2 1 WEIGHT= 0.365 INDE -2 -2 1 WEIGHT= 0.283 INDE -1 -2 1 WEIGHT= 0.231 INDE 0 -2 1 WEIGHT= 0.231 INDE 1 -2 1 WEIGHT= 0.283 INDE 2 -2 1 WEIGHT= 0.365 INDE 3 -2 1 WEIGHT= 0.461 INDE -4 -1 1 WEIGHT= 0.428 INDE -3 -1 1 WEIGHT= 0.321 INDE -2 -1 1 WEIGHT= 0.223 INDE -1 -1 1 WEIGHT= 0.153 INDE 0 -1 1 WEIGHT= 0.153 INDE 1 -1 1 WEIGHT= 0.223 INDE 2 -1 1 WEIGHT= 0.321 INDE 3 -1 1 WEIGHT= 0.428 INDE -4 0 1 WEIGHT= 0.416 INDE -3 0 1 WEIGHT= 0.305 INDE -2 0 1 WEIGHT= 0.200 INDE -1 0 1 WEIGHT= 0.115 INDE 0 0 1 WEIGHT= 0.115 INDE 1 0 1 WEIGHT= 0.200 INDE 2 0 1 WEIGHT= 0.305 INDE 3 0 1 WEIGHT= 0.416 INDE -4 1 1 WEIGHT= 0.428 INDE -3 1 1 WEIGHT= 0.321 INDE -2 1 1 WEIGHT= 0.223 INDE -1 1 1 WEIGHT= 0.153 INDE 0 1 1 WEIGHT= 0.153 INDE 1 1 1 WEIGHT= 0.223 INDE 2 1 1 WEIGHT= 0.321 INDE 3 1 1 WEIGHT= 0.428 INDE -4 2 1 WEIGHT= 0.461 INDE -3 2 1 WEIGHT= 0.365 INDE -2 2 1 WEIGHT= 0.283 INDE -1 2 1 WEIGHT= 0.231 INDE 0 2 1 WEIGHT= 0.231 INDE 1 2 1 WEIGHT= 0.283 INDE 2 2 1 WEIGHT= 0.365 INDE 3 2 1 WEIGHT= 0.461 INDE -3 3 1 WEIGHT= 0.428 INDE -2 3 1 WEIGHT= 0.360 INDE -1 3 1 WEIGHT= 0.321 INDE 0 3 1 WEIGHT= 0.321 INDE 1 3 1 WEIGHT= 0.360 INDE 2 3 1 WEIGHT= 0.428 INDE -2 4 1 WEIGHT= 0.447 INDE -1 4 1 WEIGHT= 0.416 INDE 0 4 1 WEIGHT= 0.416 INDE 1 4 1 WEIGHT= 0.447 INDE -2 -4 2 WEIGHT= 0.461 INDE -1 -4 2 WEIGHT= 0.447 INDE 0 -4 2 WEIGHT= 0.461 INDE -4 -3 2 WEIGHT= 0.500 INDE -3 -3 2 WEIGHT= 0.428 INDE -2 -3 2 WEIGHT= 0.378 INDE -1 -3 2 WEIGHT= 0.360 INDE 0 -3 2 WEIGHT= 0.378 INDE 1 -3 2 WEIGHT= 0.428 INDE 2 -3 2 WEIGHT= 0.500 INDE -4 -2 2 WEIGHT= 0.447 INDE -3 -2 2 WEIGHT= 0.365 INDE -2 -2 2 WEIGHT= 0.305 INDE -1 -2 2 WEIGHT= 0.283 INDE 0 -2 2 WEIGHT= 0.305 INDE 1 -2 2 WEIGHT= 0.365 INDE 2 -2 2 WEIGHT= 0.447 INDE -4 -1 2 WEIGHT= 0.412 INDE -3 -1 2 WEIGHT= 0.321 INDE -2 -1 2 WEIGHT= 0.251 INDE -1 -1 2 WEIGHT= 0.223 INDE 0 -1 2 WEIGHT= 0.251 INDE 1 -1 2 WEIGHT= 0.321 INDE 2 -1 2 WEIGHT= 0.412 INDE -4 0 2 WEIGHT= 0.400 INDE -3 0 2 WEIGHT= 0.305 INDE -2 0 2 WEIGHT= 0.231 INDE -1 0 2 WEIGHT= 0.200 INDE 0 0 2 WEIGHT= 0.231 INDE 1 0 2 WEIGHT= 0.305 INDE 2 0 2 WEIGHT= 0.400 INDE -4 1 2 WEIGHT= 0.412 INDE -3 1 2 WEIGHT= 0.321 INDE -2 1 2 WEIGHT= 0.251 INDE -1 1 2 WEIGHT= 0.223 INDE 0 1 2 WEIGHT= 0.251 INDE 1 1 2 WEIGHT= 0.321 INDE 2 1 2 WEIGHT= 0.412 INDE -4 2 2 WEIGHT= 0.447 INDE -3 2 2 WEIGHT= 0.365 INDE -2 2 2 WEIGHT= 0.305 INDE -1 2 2 WEIGHT= 0.283 INDE 0 2 2 WEIGHT= 0.305 INDE 1 2 2 WEIGHT= 0.365 INDE 2 2 2 WEIGHT= 0.447 INDE -4 3 2 WEIGHT= 0.500 INDE -3 3 2 WEIGHT= 0.428 INDE -2 3 2 WEIGHT= 0.378 INDE -1 3 2 WEIGHT= 0.360 INDE 0 3 2 WEIGHT= 0.378 INDE 1 3 2 WEIGHT= 0.428 INDE 2 3 2 WEIGHT= 0.500 INDE -2 4 2 WEIGHT= 0.461 INDE -1 4 2 WEIGHT= 0.447 INDE 0 4 2 WEIGHT= 0.461 INDE -3 -3 3 WEIGHT= 0.458 INDE -2 -3 3 WEIGHT= 0.428 INDE -1 -3 3 WEIGHT= 0.428 INDE 0 -3 3 WEIGHT= 0.458 INDE -4 -2 3 WEIGHT= 0.461 INDE -3 -2 3 WEIGHT= 0.400 INDE -2 -2 3 WEIGHT= 0.365 INDE -1 -2 3 WEIGHT= 0.365 INDE 0 -2 3 WEIGHT= 0.400 INDE 1 -2 3 WEIGHT= 0.461 INDE -4 -1 3 WEIGHT= 0.428 INDE -3 -1 3 WEIGHT= 0.360 INDE -2 -1 3 WEIGHT= 0.321 INDE -1 -1 3 WEIGHT= 0.321 INDE 0 -1 3 WEIGHT= 0.360 INDE 1 -1 3 WEIGHT= 0.428 INDE -4 0 3 WEIGHT= 0.416 INDE -3 0 3 WEIGHT= 0.346 INDE -2 0 3 WEIGHT= 0.305 INDE -1 0 3 WEIGHT= 0.305 INDE 0 0 3 WEIGHT= 0.346 INDE 1 0 3 WEIGHT= 0.416 INDE -4 1 3 WEIGHT= 0.428 INDE -3 1 3 WEIGHT= 0.360 INDE -2 1 3 WEIGHT= 0.321 INDE -1 1 3 WEIGHT= 0.321 INDE 0 1 3 WEIGHT= 0.360 INDE 1 1 3 WEIGHT= 0.428 INDE -4 2 3 WEIGHT= 0.461 INDE -3 2 3 WEIGHT= 0.400 INDE -2 2 3 WEIGHT= 0.365 INDE -1 2 3 WEIGHT= 0.365 INDE 0 2 3 WEIGHT= 0.400 INDE 1 2 3 WEIGHT= 0.461 INDE -3 3 3 WEIGHT= 0.458 INDE -2 3 3 WEIGHT= 0.428 INDE -1 3 3 WEIGHT= 0.428 INDE 0 3 3 WEIGHT= 0.458 INDE -2 -3 4 WEIGHT= 0.500 INDE -3 -2 4 WEIGHT= 0.461 INDE -2 -2 4 WEIGHT= 0.447 INDE -1 -2 4 WEIGHT= 0.461 INDE -4 -1 4 WEIGHT= 0.472 INDE -3 -1 4 WEIGHT= 0.428 INDE -2 -1 4 WEIGHT= 0.412 INDE -1 -1 4 WEIGHT= 0.428 INDE 0 -1 4 WEIGHT= 0.472 INDE -4 0 4 WEIGHT= 0.461 INDE -3 0 4 WEIGHT= 0.416 INDE -2 0 4 WEIGHT= 0.400 INDE -1 0 4 WEIGHT= 0.416 INDE 0 0 4 WEIGHT= 0.461 INDE -4 1 4 WEIGHT= 0.472 INDE -3 1 4 WEIGHT= 0.428 INDE -2 1 4 WEIGHT= 0.412 INDE -1 1 4 WEIGHT= 0.428 INDE 0 1 4 WEIGHT= 0.472 INDE -3 2 4 WEIGHT= 0.461 INDE -2 2 4 WEIGHT= 0.447 INDE -1 2 4 WEIGHT= 0.461 INDE -2 3 4 WEIGHT= 0.500 XREFINE>end 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> nreflection=1000 XREFINE> a=10.01 b=10.01 c=10.01 alpha=90. beta=120. gamma=90. XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-x,y+1/2,-z) XREFINE> resolution 2. 10. XREFINE> generate XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 119 new reflections have been generated. XREFINE> do (weight=s()) XREDUC: mapping reflections into standard asymmetric unit. DO> write reflection weight end XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 119 Total of 119 structure factor elements were selected. XRTEST: number of selected reflections 119 NREFlection= 119 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END INDE 1 0 0 WEIGHT= 0.115 INDE 2 0 0 WEIGHT= 0.231 INDE 3 0 0 WEIGHT= 0.346 INDE 4 0 0 WEIGHT= 0.461 INDE 1 1 0 WEIGHT= 0.153 INDE 2 1 0 WEIGHT= 0.251 INDE 3 1 0 WEIGHT= 0.360 INDE 4 1 0 WEIGHT= 0.472 INDE 0 2 0 WEIGHT= 0.200 INDE 1 2 0 WEIGHT= 0.231 INDE 2 2 0 WEIGHT= 0.305 INDE 3 2 0 WEIGHT= 0.400 INDE 1 3 0 WEIGHT= 0.321 INDE 2 3 0 WEIGHT= 0.378 INDE 3 3 0 WEIGHT= 0.458 INDE 0 4 0 WEIGHT= 0.400 INDE 1 4 0 WEIGHT= 0.416 INDE 2 4 0 WEIGHT= 0.461 INDE -4 0 1 WEIGHT= 0.416 INDE -3 0 1 WEIGHT= 0.305 INDE -2 0 1 WEIGHT= 0.200 INDE -1 0 1 WEIGHT= 0.115 INDE 0 0 1 WEIGHT= 0.115 INDE 1 0 1 WEIGHT= 0.200 INDE 2 0 1 WEIGHT= 0.305 INDE 3 0 1 WEIGHT= 0.416 INDE -4 1 1 WEIGHT= 0.428 INDE -3 1 1 WEIGHT= 0.321 INDE -2 1 1 WEIGHT= 0.223 INDE -1 1 1 WEIGHT= 0.153 INDE 0 1 1 WEIGHT= 0.153 INDE 1 1 1 WEIGHT= 0.223 INDE 2 1 1 WEIGHT= 0.321 INDE 3 1 1 WEIGHT= 0.428 INDE -4 2 1 WEIGHT= 0.461 INDE -3 2 1 WEIGHT= 0.365 INDE -2 2 1 WEIGHT= 0.283 INDE -1 2 1 WEIGHT= 0.231 INDE 0 2 1 WEIGHT= 0.231 INDE 1 2 1 WEIGHT= 0.283 INDE 2 2 1 WEIGHT= 0.365 INDE 3 2 1 WEIGHT= 0.461 INDE -3 3 1 WEIGHT= 0.428 INDE -2 3 1 WEIGHT= 0.360 INDE -1 3 1 WEIGHT= 0.321 INDE 0 3 1 WEIGHT= 0.321 INDE 1 3 1 WEIGHT= 0.360 INDE 2 3 1 WEIGHT= 0.428 INDE -2 4 1 WEIGHT= 0.447 INDE -1 4 1 WEIGHT= 0.416 INDE 0 4 1 WEIGHT= 0.416 INDE 1 4 1 WEIGHT= 0.447 INDE -4 0 2 WEIGHT= 0.400 INDE -3 0 2 WEIGHT= 0.305 INDE -2 0 2 WEIGHT= 0.231 INDE -1 0 2 WEIGHT= 0.200 INDE 0 0 2 WEIGHT= 0.231 INDE 1 0 2 WEIGHT= 0.305 INDE 2 0 2 WEIGHT= 0.400 INDE -4 1 2 WEIGHT= 0.412 INDE -3 1 2 WEIGHT= 0.321 INDE -2 1 2 WEIGHT= 0.251 INDE -1 1 2 WEIGHT= 0.223 INDE 0 1 2 WEIGHT= 0.251 INDE 1 1 2 WEIGHT= 0.321 INDE 2 1 2 WEIGHT= 0.412 INDE -4 2 2 WEIGHT= 0.447 INDE -3 2 2 WEIGHT= 0.365 INDE -2 2 2 WEIGHT= 0.305 INDE -1 2 2 WEIGHT= 0.283 INDE 0 2 2 WEIGHT= 0.305 INDE 1 2 2 WEIGHT= 0.365 INDE 2 2 2 WEIGHT= 0.447 INDE -4 3 2 WEIGHT= 0.500 INDE -3 3 2 WEIGHT= 0.428 INDE -2 3 2 WEIGHT= 0.378 INDE -1 3 2 WEIGHT= 0.360 INDE 0 3 2 WEIGHT= 0.378 INDE 1 3 2 WEIGHT= 0.428 INDE 2 3 2 WEIGHT= 0.500 INDE -2 4 2 WEIGHT= 0.461 INDE -1 4 2 WEIGHT= 0.447 INDE 0 4 2 WEIGHT= 0.461 INDE -4 0 3 WEIGHT= 0.416 INDE -3 0 3 WEIGHT= 0.346 INDE -2 0 3 WEIGHT= 0.305 INDE -1 0 3 WEIGHT= 0.305 INDE 0 0 3 WEIGHT= 0.346 INDE 1 0 3 WEIGHT= 0.416 INDE -4 1 3 WEIGHT= 0.428 INDE -3 1 3 WEIGHT= 0.360 INDE -2 1 3 WEIGHT= 0.321 INDE -1 1 3 WEIGHT= 0.321 INDE 0 1 3 WEIGHT= 0.360 INDE 1 1 3 WEIGHT= 0.428 INDE -4 2 3 WEIGHT= 0.461 INDE -3 2 3 WEIGHT= 0.400 INDE -2 2 3 WEIGHT= 0.365 INDE -1 2 3 WEIGHT= 0.365 INDE 0 2 3 WEIGHT= 0.400 INDE 1 2 3 WEIGHT= 0.461 INDE -3 3 3 WEIGHT= 0.458 INDE -2 3 3 WEIGHT= 0.428 INDE -1 3 3 WEIGHT= 0.428 INDE 0 3 3 WEIGHT= 0.458 INDE -4 0 4 WEIGHT= 0.461 INDE -3 0 4 WEIGHT= 0.416 INDE -2 0 4 WEIGHT= 0.400 INDE -1 0 4 WEIGHT= 0.416 INDE 0 0 4 WEIGHT= 0.461 INDE -4 1 4 WEIGHT= 0.472 INDE -3 1 4 WEIGHT= 0.428 INDE -2 1 4 WEIGHT= 0.412 INDE -1 1 4 WEIGHT= 0.428 INDE 0 1 4 WEIGHT= 0.472 INDE -3 2 4 WEIGHT= 0.461 INDE -2 2 4 WEIGHT= 0.447 INDE -1 2 4 WEIGHT= 0.461 INDE -2 3 4 WEIGHT= 0.500 XREFINE>end 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> nreflection=1000 XREFINE> a=10.01 b=10.01 c=10.01 alpha=90. beta=90. gamma=120. XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z+1/3) XREFINE> symmetry=(-x+y,-x,z+2/3) XREFINE> XREFINE> symmetry=(-x,-y,z+1/2) XREFINE> symmetry=(y,-x+y,z+5/6) XREFINE> symmetry=(x-y,x,z+1/6) XREFINE> XREFINE> symmetry=(y,x,-z+1/3) XREFINE> symmetry=(x-y,-y,-z) XREFINE> symmetry=(-x,-x+y,-z+2/3) XREFINE> XREFINE> symmetry=(-y,-x,-z+5/6) XREFINE> symmetry=(-x+y,y,-z+1/2) XREFINE> symmetry=(x,x-y,-z+1/6) XREFINE> resolution 2. 10. XREFINE> generate XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 32 new reflections have been generated. XREFINE> do (weight=s()) XREDUC: mapping reflections into standard asymmetric unit. DO> write reflection weight end XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 32 Total of 32 structure factor elements were selected. XRTEST: number of selected reflections 32 NREFlection= 32 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END INDE 1 0 0 WEIGHT= 0.115 INDE 2 0 0 WEIGHT= 0.231 INDE 3 0 0 WEIGHT= 0.346 INDE 4 0 0 WEIGHT= 0.461 INDE 1 1 0 WEIGHT= 0.200 INDE 2 1 0 WEIGHT= 0.305 INDE 3 1 0 WEIGHT= 0.416 INDE 2 2 0 WEIGHT= 0.400 INDE 1 0 1 WEIGHT= 0.153 INDE 2 0 1 WEIGHT= 0.251 INDE 3 0 1 WEIGHT= 0.360 INDE 4 0 1 WEIGHT= 0.472 INDE 1 1 1 WEIGHT= 0.223 INDE 2 1 1 WEIGHT= 0.321 INDE 3 1 1 WEIGHT= 0.428 INDE 2 2 1 WEIGHT= 0.412 INDE 1 0 2 WEIGHT= 0.231 INDE 2 0 2 WEIGHT= 0.305 INDE 3 0 2 WEIGHT= 0.400 INDE 1 1 2 WEIGHT= 0.283 INDE 2 1 2 WEIGHT= 0.365 INDE 3 1 2 WEIGHT= 0.461 INDE 2 2 2 WEIGHT= 0.447 INDE 1 0 3 WEIGHT= 0.321 INDE 2 0 3 WEIGHT= 0.378 INDE 3 0 3 WEIGHT= 0.458 INDE 1 1 3 WEIGHT= 0.360 INDE 2 1 3 WEIGHT= 0.428 INDE 2 2 3 WEIGHT= 0.500 INDE 1 0 4 WEIGHT= 0.416 INDE 2 0 4 WEIGHT= 0.461 INDE 1 1 4 WEIGHT= 0.447 XREFINE>end X-PLOR> X-PLOR>{* read a ca trace *} X-PLOR>struc STRUcture>PSF XPLOR: current counts (number in parenthesis is maximum) NATOM= 3(MAXA= 200) NBOND= 0(MAXB= 100) NTHETA= 0(MAXT= 100) NGRP= 2(MAXGRP= 100) NPHI= 0(MAXP= 100) NIMPHI= 0(MAXIMP= 100) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 0(MAXNB= 100) STRUcture>end X-PLOR> X-PLOR>coor COOR>ATOM 1 CA LYS 1 8.000 8.000 8.000 1.00 15.00 COOR>ATOM 2 CA LYS 2 1.400 6.200 18.000 1.00 15.00 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> a=16.001 b=16.001 c=8.001 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z+1/3) XREFINE> symmetry=(-x+y,-x,z+2/3) XREFINE> XREFINE> symmetry=(-x,-y,z+1/2) XREFINE> symmetry=(y,-x+y,z+5/6) XREFINE> symmetry=(x-y,x,z+1/6) XREFINE> XREFINE> symmetry=(y,x,-z+1/3) XREFINE> symmetry=(x-y,-y,-z) XREFINE> symmetry=(-x,-x+y,-z+2/3) XREFINE> XREFINE> symmetry=(-y,-x,-z+5/6) XREFINE> symmetry=(-x+y,y,-z+1/2) XREFINE> symmetry=(x,x-y,-z+1/6) XREFINE> resolution 2. 10. XREFINE> generate XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 61 new reflections have been generated. XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=direct lookup=false XREFINE> update XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 61 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> map WRITe MAP> output=OUTPUT WRITe MAP> extend=box WRITe MAP> xmin=0. xmax=10. WRITe MAP> ymin=0. ymax=10. WRITe MAP> zmin=1. zmax=1. WRITe MAP> end XMAPX: map will be scaled. XMAPX: old syntax: may result in excessive memory usage. Use do (map1=ft(fcalc+fpart)) ( {e.g., 50>d>2 } ) write map from=map1 ...{as in old map syntax} XMAPASU: using grid [ 24, 24, 12] and sublattice [ 24, 24, 12] XRTEST: number of selected reflections 61 XMAPX: extend NA=( 24 0 24) NB=( 24 0 17) NC=( 12 1 1) XMAPX: ave. density (real) in unit cell= 0.00000 sigma= 0.23149 e/A^3 2 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS DATE:04-Jun-04 10:28:21 created by user: [unknown] 24 0 24 24 0 17 12 1 1 0.16001E+02 0.16001E+02 0.80010E+01 0.90000E+02 0.90000E+02 0.12000E+03 ZYX XMAPX: real part of section # 0 ave. dens.= 0.00237 sigma= 0.23911 e/A^3 0 -0.22131E-01 0.81139E-01 0.38180E+00 0.26873E+00-0.38795E-01-0.22386E+00 -0.29223E+00-0.35948E+00-0.60291E+00-0.85840E+00-0.85142E+00-0.72811E+00 -0.63919E+00-0.62003E+00-0.67423E+00-0.50809E+00-0.20125E+00-0.25530E+00 -0.38951E+00-0.21863E+00-0.13809E+00-0.78188E-01 0.25337E+00 0.28560E+00 -0.22131E-01 0.81070E-01 0.81139E-01 0.28618E+00 0.10101E+00-0.15406E+00 -0.13690E+00-0.26804E+00-0.38704E+00-0.57761E-02 0.39206E+00 0.83571E-01 -0.66485E+00-0.94134E+00-0.56303E+00-0.32749E+00-0.45546E+00-0.42124E+00 -0.37526E+00-0.51348E+00-0.32876E+00 0.67813E-01 0.19354E+00 0.27878E+00 0.30955E+00 0.81070E-01 0.46253E-01 0.13868E+00 0.38180E+00 0.10101E+00 -0.31801E+00-0.68562E-01 0.59031E-01-0.42711E+00-0.58690E-01 0.16679E+01 0.27083E+01 0.15631E+01-0.35985E+00-0.97036E+00-0.58145E+00-0.59594E+00 -0.75798E+00-0.47356E+00-0.35044E+00-0.46826E+00-0.21540E+00 0.16476E+00 0.26353E+00 0.18547E+00 0.46253E-01-0.14316E+00-0.15363E+00 0.20868E+00 0.26873E+00-0.15406E+00-0.68562E-01 0.28298E+00-0.31028E+00-0.74126E+00 0.10336E+01 0.37929E+01 0.42148E+01 0.17699E+01-0.60607E+00-0.10464E+01 -0.80411E+00-0.76022E+00-0.12593E+00 0.62979E+00 0.28443E+00-0.45845E+00 -0.46255E+00-0.81813E-01 0.28439E-01-0.14316E+00-0.24748E-01-0.22145E+00 -0.17366E+00 0.52985E-01-0.38795E-01-0.13690E+00 0.59031E-01-0.31028E+00 -0.11657E+01-0.63373E+00 0.17417E+01 0.35675E+01 0.27357E+01 0.33492E+00 -0.10725E+01-0.11070E+01-0.81772E+00 0.13423E+00 0.17243E+01 0.19850E+01 0.47809E+00-0.69798E+00-0.56474E+00-0.86343E-01-0.24748E-01 0.13011E+00 0.69359E-01-0.83690E-01-0.13542E+00-0.14675E+00-0.22386E+00-0.26804E+00 -0.42711E+00-0.74126E+00-0.63373E+00 0.88552E-01 0.79347E+00 0.85259E+00 0.14714E+00-0.73407E+00-0.11366E+01-0.10598E+01-0.16306E+00 0.18052E+01 0.30208E+01 0.18481E+01-0.52592E-01-0.56684E+00-0.13417E+00 0.13011E+00 -0.66310E-02-0.14526E+00-0.82700E-01-0.71214E-01-0.18360E+00-0.24100E+00 -0.29223E+00-0.38704E+00-0.58690E-01 0.10336E+01 0.17417E+01 0.79347E+00 -0.69640E+00-0.10233E+01-0.68047E+00-0.79721E+00-0.10972E+01-0.51498E+00 0.13474E+01 0.29539E+01 0.23116E+01 0.36988E+00-0.40801E+00-0.76136E-01 -0.66310E-02-0.15651E+00-0.71011E+00-0.64800E+00-0.16376E+00-0.98043E-01 -0.28802E+00-0.33748E+00-0.35948E+00-0.57761E-02 0.16679E+01 0.37929E+01 0.35675E+01 0.85259E+00-0.10233E+01-0.79769E+00-0.52698E+00-0.10327E+01 -0.81303E+00 0.95549E+00 0.27721E+01 0.24359E+01 0.38339E+00-0.66681E+00 -0.21233E+00-0.15651E+00-0.23458E+00-0.83684E+00-0.90416E+00 0.13694E-01 0.53344E+00 0.10853E+00-0.44869E+00-0.66621E+00-0.60291E+00 0.39206E+00 0.27083E+01 0.42148E+01 0.27357E+01 0.14714E+00-0.68047E+00-0.52698E+00 -0.10358E+01-0.12145E+01 0.22741E+00 0.22246E+01 0.25385E+01 0.80181E+00 -0.67815E+00-0.49945E+00-0.23458E+00-0.32322E+00-0.70271E+00-0.63450E+00 0.67499E+00 0.18583E+01 0.15834E+01 0.38059E+00-0.57268E+00-0.94754E+00 -0.85840E+00 0.83572E-01 0.15631E+01 0.17699E+01 0.33492E+00-0.73407E+00 -0.79721E+00-0.10327E+01-0.12145E+01-0.28695E+00 0.12072E+01 0.17878E+01 0.93087E+00-0.24930E+00-0.47710E+00-0.32322E+00-0.45108E+00-0.71882E+00 -0.58817E+00 0.77966E+00 0.24359E+01 0.28437E+01 0.18745E+01 0.50725E+00 -0.37020E+00-0.71252E+00-0.85142E+00-0.66485E+00-0.35985E+00-0.60607E+00 -0.10725E+01-0.11366E+01-0.10972E+01-0.81303E+00 0.22741E+00 0.12072E+01 0.11142E+01 0.31186E+00-0.34349E+00-0.47970E+00-0.45108E+00-0.74552E+00 -0.81531E+00-0.75718E+00 0.52604E-01 0.13245E+01 0.20648E+01 0.19166E+01 0.11205E+01 0.20783E+00-0.24309E+00-0.41714E+00-0.72811E+00-0.94134E+00 -0.97036E+00-0.10464E+01-0.11070E+01-0.10598E+01-0.51498E+00 0.95549E+00 0.22246E+01 0.17878E+01 0.31186E+00-0.64350E+00-0.81419E+00-0.74552E+00 -0.95076E+00-0.88130E+00-0.71158E+00-0.49659E+00-0.16623E+00 0.11786E+00 0.25144E+00 0.14073E+00-0.35733E+00-0.78197E+00-0.72009E+00-0.60777E+00 -0.63919E+00-0.56303E+00-0.58145E+00-0.80411E+00-0.81772E+00-0.16306E+00 0.13474E+01 0.27721E+01 0.25385E+01 0.93087E+00-0.34349E+00-0.81419E+00 -0.95076E+00-0.74552E+00-0.88130E+00-0.61377E+00-0.51285E+00-0.73934E+00 -0.92076E+00-0.95585E+00-0.98687E+00-0.11994E+01-0.14151E+01-0.12563E+01 -0.10045E+01-0.92114E+00-0.62003E+00-0.32749E+00-0.59594E+00-0.76022E+00 0.13423E+00 0.18052E+01 0.29539E+01 0.24359E+01 0.80181E+00-0.24930E+00 -0.47970E+00-0.74552E+00-0.45108E+00-0.81531E+00-0.71158E+00-0.51285E+00 -0.75411E+00-0.90911E+00-0.82000E+00-0.94131E+00-0.11777E+01-0.95721E+00 -0.22570E+00 0.76587E-01-0.59853E+00-0.10996E+01-0.67423E+00-0.45546E+00 -0.75798E+00-0.12593E+00 0.17243E+01 0.30208E+01 0.23116E+01 0.38339E+00 -0.67815E+00-0.47710E+00-0.45108E+00-0.32322E+00-0.71882E+00-0.75718E+00 -0.49659E+00-0.73934E+00-0.90911E+00-0.50644E+00-0.42377E+00-0.85207E+00 -0.53115E+00 0.10674E+01 0.23563E+01 0.15023E+01-0.50989E+00-0.11406E+01 -0.50809E+00-0.42124E+00-0.47356E+00 0.62979E+00 0.19850E+01 0.18481E+01 0.36988E+00-0.66681E+00-0.49945E+00-0.32322E+00-0.23458E+00-0.70271E+00 -0.58817E+00 0.52604E-01-0.16623E+00-0.92076E+00-0.82000E+00-0.42377E+00 -0.77714E+00-0.93797E+00 0.39853E+00 0.24456E+01 0.28511E+01 0.91879E+00 -0.91419E+00-0.80835E+00-0.20125E+00-0.37526E+00-0.35044E+00 0.28443E+00 0.47809E+00-0.52592E-01-0.40801E+00-0.21233E+00-0.23458E+00-0.15651E+00 -0.83684E+00-0.63450E+00 0.77966E+00 0.13245E+01 0.11786E+00-0.95585E+00 -0.94131E+00-0.85207E+00-0.93797E+00-0.52702E+00 0.45513E+00 0.12424E+01 0.82714E+00-0.44907E+00-0.91285E+00-0.40002E+00-0.25530E+00-0.51348E+00 -0.46826E+00-0.45845E+00-0.69798E+00-0.56684E+00-0.76136E-01-0.15651E+00 -9999 0.7393E-10 0.2315E+00 XREFINE>end 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> a=16.001 b=16.001 c=8.001 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> generate XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 457 new reflections have been generated. XREFINE> XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z+1/3) XREFINE> symmetry=(-x+y,-x,z+2/3) XREFINE> XREFINE> symmetry=(-x,-y,z+1/2) XREFINE> symmetry=(y,-x+y,z+5/6) XREFINE> symmetry=(x-y,x,z+1/6) XREFINE> XREFINE> symmetry=(y,x,-z+1/3) XREFINE> symmetry=(x-y,-y,-z) XREFINE> symmetry=(-x,-x+y,-z+2/3) XREFINE> XREFINE> symmetry=(-y,-x,-z+5/6) XREFINE> symmetry=(-x+y,y,-z+1/2) XREFINE> symmetry=(x,x-y,-z+1/6) XREFINE> resolution 2. 10. XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=direct lookup=false XREFINE> update XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 396 reflections have been deleted. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 61 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> map WRITe MAP> output=OUTPUT WRITe MAP> extend=box WRITe MAP> xmin=0. xmax=10. WRITe MAP> ymin=0. ymax=10. WRITe MAP> zmin=1. zmax=1. WRITe MAP> end XMAPX: map will be scaled. XMAPX: old syntax: may result in excessive memory usage. Use do (map1=ft(fcalc+fpart)) ( {e.g., 50>d>2 } ) write map from=map1 ...{as in old map syntax} XMAPASU: using grid [ 24, 24, 12] and sublattice [ 24, 24, 12] XRTEST: number of selected reflections 61 XMAPX: extend NA=( 24 0 24) NB=( 24 0 17) NC=( 12 1 1) XMAPX: ave. density (real) in unit cell= 0.00000 sigma= 0.23149 e/A^3 2 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS DATE:04-Jun-04 10:28:21 created by user: [unknown] 24 0 24 24 0 17 12 1 1 0.16001E+02 0.16001E+02 0.80010E+01 0.90000E+02 0.90000E+02 0.12000E+03 ZYX XMAPX: real part of section # 0 ave. dens.= 0.00237 sigma= 0.23911 e/A^3 0 -0.22131E-01 0.81139E-01 0.38180E+00 0.26873E+00-0.38795E-01-0.22386E+00 -0.29223E+00-0.35948E+00-0.60291E+00-0.85840E+00-0.85142E+00-0.72811E+00 -0.63919E+00-0.62003E+00-0.67423E+00-0.50809E+00-0.20125E+00-0.25530E+00 -0.38951E+00-0.21863E+00-0.13809E+00-0.78188E-01 0.25337E+00 0.28560E+00 -0.22131E-01 0.81070E-01 0.81139E-01 0.28618E+00 0.10101E+00-0.15406E+00 -0.13690E+00-0.26804E+00-0.38704E+00-0.57761E-02 0.39206E+00 0.83571E-01 -0.66485E+00-0.94134E+00-0.56303E+00-0.32749E+00-0.45546E+00-0.42124E+00 -0.37526E+00-0.51348E+00-0.32876E+00 0.67813E-01 0.19354E+00 0.27878E+00 0.30955E+00 0.81070E-01 0.46253E-01 0.13868E+00 0.38180E+00 0.10101E+00 -0.31801E+00-0.68562E-01 0.59031E-01-0.42711E+00-0.58690E-01 0.16679E+01 0.27083E+01 0.15631E+01-0.35985E+00-0.97036E+00-0.58145E+00-0.59594E+00 -0.75798E+00-0.47356E+00-0.35044E+00-0.46826E+00-0.21540E+00 0.16476E+00 0.26353E+00 0.18547E+00 0.46253E-01-0.14316E+00-0.15363E+00 0.20868E+00 0.26873E+00-0.15406E+00-0.68562E-01 0.28298E+00-0.31028E+00-0.74126E+00 0.10336E+01 0.37929E+01 0.42148E+01 0.17699E+01-0.60607E+00-0.10464E+01 -0.80411E+00-0.76022E+00-0.12593E+00 0.62979E+00 0.28443E+00-0.45845E+00 -0.46255E+00-0.81813E-01 0.28439E-01-0.14316E+00-0.24748E-01-0.22145E+00 -0.17366E+00 0.52985E-01-0.38795E-01-0.13690E+00 0.59031E-01-0.31028E+00 -0.11657E+01-0.63373E+00 0.17417E+01 0.35675E+01 0.27357E+01 0.33492E+00 -0.10725E+01-0.11070E+01-0.81772E+00 0.13423E+00 0.17243E+01 0.19850E+01 0.47809E+00-0.69798E+00-0.56474E+00-0.86343E-01-0.24748E-01 0.13011E+00 0.69359E-01-0.83690E-01-0.13542E+00-0.14675E+00-0.22386E+00-0.26804E+00 -0.42711E+00-0.74126E+00-0.63373E+00 0.88552E-01 0.79347E+00 0.85259E+00 0.14714E+00-0.73407E+00-0.11366E+01-0.10598E+01-0.16306E+00 0.18052E+01 0.30208E+01 0.18481E+01-0.52592E-01-0.56684E+00-0.13417E+00 0.13011E+00 -0.66310E-02-0.14526E+00-0.82700E-01-0.71214E-01-0.18360E+00-0.24100E+00 -0.29223E+00-0.38704E+00-0.58690E-01 0.10336E+01 0.17417E+01 0.79347E+00 -0.69640E+00-0.10233E+01-0.68047E+00-0.79721E+00-0.10972E+01-0.51498E+00 0.13474E+01 0.29539E+01 0.23116E+01 0.36988E+00-0.40801E+00-0.76136E-01 -0.66310E-02-0.15651E+00-0.71011E+00-0.64800E+00-0.16376E+00-0.98043E-01 -0.28802E+00-0.33748E+00-0.35948E+00-0.57761E-02 0.16679E+01 0.37929E+01 0.35675E+01 0.85259E+00-0.10233E+01-0.79769E+00-0.52698E+00-0.10327E+01 -0.81303E+00 0.95549E+00 0.27721E+01 0.24359E+01 0.38339E+00-0.66681E+00 -0.21233E+00-0.15651E+00-0.23458E+00-0.83684E+00-0.90416E+00 0.13694E-01 0.53344E+00 0.10853E+00-0.44869E+00-0.66621E+00-0.60291E+00 0.39206E+00 0.27083E+01 0.42148E+01 0.27357E+01 0.14714E+00-0.68047E+00-0.52698E+00 -0.10358E+01-0.12145E+01 0.22741E+00 0.22246E+01 0.25385E+01 0.80181E+00 -0.67815E+00-0.49945E+00-0.23458E+00-0.32322E+00-0.70271E+00-0.63450E+00 0.67499E+00 0.18583E+01 0.15834E+01 0.38059E+00-0.57268E+00-0.94754E+00 -0.85840E+00 0.83572E-01 0.15631E+01 0.17699E+01 0.33492E+00-0.73407E+00 -0.79721E+00-0.10327E+01-0.12145E+01-0.28695E+00 0.12072E+01 0.17878E+01 0.93087E+00-0.24930E+00-0.47710E+00-0.32322E+00-0.45108E+00-0.71882E+00 -0.58817E+00 0.77966E+00 0.24359E+01 0.28437E+01 0.18745E+01 0.50725E+00 -0.37020E+00-0.71252E+00-0.85142E+00-0.66485E+00-0.35985E+00-0.60607E+00 -0.10725E+01-0.11366E+01-0.10972E+01-0.81303E+00 0.22741E+00 0.12072E+01 0.11142E+01 0.31186E+00-0.34349E+00-0.47970E+00-0.45108E+00-0.74552E+00 -0.81531E+00-0.75718E+00 0.52604E-01 0.13245E+01 0.20648E+01 0.19166E+01 0.11205E+01 0.20783E+00-0.24309E+00-0.41714E+00-0.72811E+00-0.94134E+00 -0.97036E+00-0.10464E+01-0.11070E+01-0.10598E+01-0.51498E+00 0.95549E+00 0.22246E+01 0.17878E+01 0.31186E+00-0.64350E+00-0.81419E+00-0.74552E+00 -0.95076E+00-0.88130E+00-0.71158E+00-0.49659E+00-0.16623E+00 0.11786E+00 0.25144E+00 0.14073E+00-0.35733E+00-0.78197E+00-0.72009E+00-0.60777E+00 -0.63919E+00-0.56303E+00-0.58145E+00-0.80411E+00-0.81772E+00-0.16306E+00 0.13474E+01 0.27721E+01 0.25385E+01 0.93087E+00-0.34349E+00-0.81419E+00 -0.95076E+00-0.74552E+00-0.88130E+00-0.61377E+00-0.51285E+00-0.73934E+00 -0.92076E+00-0.95585E+00-0.98687E+00-0.11994E+01-0.14151E+01-0.12563E+01 -0.10045E+01-0.92114E+00-0.62003E+00-0.32749E+00-0.59594E+00-0.76022E+00 0.13423E+00 0.18052E+01 0.29539E+01 0.24359E+01 0.80181E+00-0.24930E+00 -0.47970E+00-0.74552E+00-0.45108E+00-0.81531E+00-0.71158E+00-0.51285E+00 -0.75411E+00-0.90911E+00-0.82000E+00-0.94131E+00-0.11777E+01-0.95721E+00 -0.22570E+00 0.76587E-01-0.59853E+00-0.10996E+01-0.67423E+00-0.45546E+00 -0.75798E+00-0.12593E+00 0.17243E+01 0.30208E+01 0.23116E+01 0.38339E+00 -0.67815E+00-0.47710E+00-0.45108E+00-0.32322E+00-0.71882E+00-0.75718E+00 -0.49659E+00-0.73934E+00-0.90911E+00-0.50644E+00-0.42377E+00-0.85207E+00 -0.53115E+00 0.10674E+01 0.23563E+01 0.15023E+01-0.50989E+00-0.11406E+01 -0.50809E+00-0.42124E+00-0.47356E+00 0.62979E+00 0.19850E+01 0.18481E+01 0.36988E+00-0.66681E+00-0.49945E+00-0.32322E+00-0.23458E+00-0.70271E+00 -0.58817E+00 0.52604E-01-0.16623E+00-0.92076E+00-0.82000E+00-0.42377E+00 -0.77714E+00-0.93797E+00 0.39853E+00 0.24456E+01 0.28511E+01 0.91879E+00 -0.91419E+00-0.80835E+00-0.20125E+00-0.37526E+00-0.35044E+00 0.28443E+00 0.47809E+00-0.52592E-01-0.40801E+00-0.21233E+00-0.23458E+00-0.15651E+00 -0.83684E+00-0.63450E+00 0.77966E+00 0.13245E+01 0.11786E+00-0.95585E+00 -0.94131E+00-0.85207E+00-0.93797E+00-0.52702E+00 0.45513E+00 0.12424E+01 0.82714E+00-0.44907E+00-0.91285E+00-0.40002E+00-0.25530E+00-0.51348E+00 -0.46826E+00-0.45845E+00-0.69798E+00-0.56684E+00-0.76136E-01-0.15651E+00 -9999 0.7393E-10 0.2315E+00 XREFINE>end 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> a=16.001 b=16.001 c=8.001 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z) XREFINE> symmetry=(y-x,-x,z) XREFINE>! symmetry=(y,x,1/2+z) XREFINE>! symmetry=(-x,y-x,1/2+z) XREFINE>! symmetry=(x-y,-y,1/2+z) XREFINE> XREFINE> resolution 2. 10. XREFINE> generate XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 155 new reflections have been generated. XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=direct lookup=false XREFINE> update XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 155 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> map WRITe MAP> output=OUTPUT WRITe MAP> extend=box WRITe MAP> xmin=0. xmax=10. WRITe MAP> ymin=0. ymax=10. WRITe MAP> zmin=1. zmax=1. WRITe MAP> end XMAPX: map will be scaled. XMAPX: old syntax: may result in excessive memory usage. Use do (map1=ft(fcalc+fpart)) ( {e.g., 50>d>2 } ) write map from=map1 ...{as in old map syntax} XMAPASU: using grid [ 24, 24, 12] and sublattice [ 24, 24, 12] XRTEST: number of selected reflections 155 XMAPX: extend NA=( 24 0 24) NB=( 24 0 17) NC=( 12 1 1) XMAPX: ave. density (real) in unit cell= 0.00000 sigma= 0.12643 e/A^3 2 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS DATE:04-Jun-04 10:28:21 created by user: [unknown] 24 0 24 24 0 17 12 1 1 0.16001E+02 0.16001E+02 0.80010E+01 0.90000E+02 0.90000E+02 0.12000E+03 ZYX XMAPX: real part of section # 0 ave. dens.= 0.03721 sigma= 0.16920 e/A^3 0 -0.18758E+00-0.56777E-01 0.25179E-01-0.30613E-01-0.57429E-01-0.11442E+00 -0.10037E+00 0.62951E-01 0.93909E-01-0.92931E-01-0.26806E+00-0.28334E+00 -0.16389E+00-0.15016E+00-0.34044E+00-0.38315E+00-0.12960E+00 0.11314E+00 0.13428E+00-0.76622E-01-0.26943E+00-0.92412E-01 0.14655E+00-0.12530E-01 -0.18758E+00-0.56777E-01-0.12530E-01 0.14003E+00 0.33964E-01 0.18454E-02 0.16100E+00 0.60165E-01-0.28011E+00-0.34783E+00-0.55930E-01 0.90509E-01 -0.17832E+00-0.39276E+00-0.22650E+00-0.60354E-01-0.87734E-01-0.10249E+00 -0.88303E-01-0.13652E-01 0.11691E+00 0.45373E-01-0.63168E-01 0.95248E-01 0.14003E+00-0.56777E-01 0.25179E-01 0.39211E-01 0.14655E+00 0.95248E-01 -0.22520E-01 0.12599E-01-0.42589E-01-0.31204E+00-0.51542E+00-0.50559E+00 -0.42255E+00-0.43502E+00-0.46632E+00-0.36821E+00-0.31579E+00-0.36750E+00 -0.27258E+00-0.22333E+00-0.44839E+00-0.48102E+00-0.17826E+00-0.23532E-01 -0.22520E-01 0.33964E-01 0.25179E-01-0.30613E-01 0.26355E-01 0.11906E-01 -0.92412E-01-0.63168E-01-0.23532E-01-0.25634E+00-0.18111E+00 0.69911E+00 0.13040E+01 0.62993E+00-0.40985E+00-0.55559E+00-0.11097E+00-0.17395E+00 -0.69251E+00-0.40879E+00 0.76770E+00 0.11777E+01 0.30546E+00-0.40415E+00 -0.25634E+00 0.12599E-01 0.18454E-02-0.30613E-01-0.57429E-01-0.66108E-01 0.19588E-01-0.21797E+00-0.26943E+00 0.45373E-01-0.17826E+00-0.40415E+00 0.13179E+01 0.40189E+01 0.42292E+01 0.16889E+01-0.30474E+00-0.21008E+00 0.20460E+00-0.40542E+00-0.47951E+00 0.16699E+01 0.41385E+01 0.37964E+01 0.13179E+01-0.18111E+00-0.42589E-01 0.16100E+00-0.57429E-01-0.11442E+00 -0.39543E+00-0.92995E-01-0.21977E-01-0.32258E+00-0.76623E-01 0.11691E+00 -0.48102E+00 0.30546E+00 0.37964E+01 0.63513E+01 0.46359E+01 0.10490E+01 -0.48219E+00-0.36668E-01 0.60990E-02-0.41295E+00 0.10946E+01 0.46364E+01 0.63513E+01 0.40189E+01 0.69911E+00-0.31204E+00 0.60164E-01-0.11442E+00 -0.10037E+00-0.55985E+00-0.42507E+00 0.89022E-01-0.80276E-01-0.27771E+00 0.13428E+00-0.13652E-01-0.44839E+00 0.11777E+01 0.41385E+01 0.46364E+01 0.20906E+01-0.22451E+00-0.49300E+00-0.47090E-01-0.25449E+00-0.73851E-01 0.20906E+01 0.46359E+01 0.42292E+01 0.13040E+01-0.51542E+00-0.28011E+00 -0.10037E+00 0.62951E-01-0.21579E+00-0.38330E+00 0.34499E-01 0.12749E+00 -0.32520E+00-0.30013E+00 0.11314E+00-0.88303E-01-0.22333E+00 0.76770E+00 0.16699E+01 0.10946E+01-0.73850E-01-0.48239E+00-0.21212E+00-0.14145E+00 -0.48239E+00-0.22451E+00 0.10490E+01 0.16889E+01 0.62993E+00-0.50559E+00 -0.34783E+00 0.62951E-01 0.93909E-01-0.14558E+00-0.23660E+00-0.73055E-01 -0.28291E-01-0.27454E+00-0.53013E+00-0.41941E+00-0.12960E+00-0.10249E+00 -0.27258E+00-0.40879E+00-0.47951E+00-0.41295E+00-0.25449E+00-0.14145E+00 -0.80770E-01-0.21212E+00-0.49300E+00-0.48219E+00-0.30474E+00-0.40985E+00 -0.42255E+00-0.55930E-01 0.93909E-01-0.92931E-01-0.72829E+00-0.60104E+00 -0.24361E+00-0.50897E+00-0.59173E+00-0.18834E+00-0.22361E+00-0.56386E+00 -0.38315E+00-0.87734E-01-0.36750E+00-0.69251E+00-0.40542E+00 0.60991E-02 -0.47090E-01-0.21212E+00-0.14145E+00-0.47090E-01-0.36668E-01-0.21008E+00 -0.55559E+00-0.43502E+00 0.90509E-01-0.92931E-01-0.26806E+00-0.10140E+01 -0.62298E+00 0.51121E+00 0.56309E-01-0.94133E+00-0.15068E+00 0.89758E+00 0.21975E+00-0.64345E+00-0.34044E+00-0.60354E-01-0.31579E+00-0.17395E+00 0.20460E+00-0.36668E-01-0.49300E+00-0.48239E+00-0.25449E+00 0.60990E-02 0.20460E+00-0.11097E+00-0.46632E+00-0.17832E+00-0.26806E+00-0.28334E+00 -0.64128E+00 0.12694E+00 0.25247E+01 0.29973E+01 0.58035E+00-0.46260E+00 0.10003E+01 0.13219E+01-0.90219E-01-0.59188E+00-0.15016E+00-0.22650E+00 -0.36821E+00-0.11097E+00-0.21008E+00-0.48219E+00-0.22451E+00-0.73851E-01 -0.41295E+00-0.40542E+00-0.17395E+00-0.36821E+00-0.39276E+00-0.28334E+00 -0.16389E+00-0.34514E+00 0.24266E+00 0.32319E+01 0.58045E+01 0.39823E+01 0.44084E+00-0.18559E+00 0.62681E+00-0.16246E-01-0.79628E+00-0.42842E+00 -0.16389E+00-0.39276E+00-0.46632E+00-0.55559E+00-0.30474E+00 0.10490E+01 0.20906E+01 0.10946E+01-0.47951E+00-0.69251E+00-0.31579E+00-0.22650E+00 -0.16389E+00-0.15016E+00-0.42842E+00-0.58491E+00 0.11352E+01 0.45367E+01 0.53557E+01 0.21928E+01-0.68335E+00-0.95044E+00-0.65683E+00-0.77381E+00 -0.58491E+00-0.34514E+00-0.28334E+00-0.17832E+00-0.43502E+00-0.40985E+00 0.16889E+01 0.46359E+01 0.46364E+01 0.16699E+01-0.40879E+00-0.36750E+00 -0.60354E-01-0.15016E+00-0.34044E+00-0.59188E+00-0.79628E+00-0.77381E+00 0.73371E+00 0.26456E+01 0.21193E+01-0.23154E+00-0.13508E+01-0.54755E+00 0.73371E+00 0.11352E+01 0.24266E+00-0.64128E+00-0.26806E+00 0.90509E-01 -0.42255E+00 0.62993E+00 0.42292E+01 0.63513E+01 0.41385E+01 0.76770E+00 -0.27258E+00-0.87734E-01-0.34044E+00-0.38315E+00-0.64345E+00-0.90219E-01 -0.16246E-01-0.65683E+00-0.54755E+00 0.20416E-02-0.37411E+00-0.97670E+00 0.20414E-02 0.26456E+01 0.45367E+01 0.32319E+01 0.12694E+00-0.10140E+01 -0.92931E-01-0.55930E-01-0.50559E+00 0.13040E+01 0.40189E+01 0.37964E+01 0.11777E+01-0.22333E+00-0.10249E+00-0.38315E+00-0.12960E+00-0.56386E+00 0.21975E+00 0.13219E+01 0.62681E+00-0.95044E+00-0.13508E+01-0.97670E+00 -0.93763E+00-0.37411E+00 0.21193E+01 0.53557E+01 0.58045E+01 0.25247E+01 -0.62298E+00-0.72829E+00 0.93909E-01-0.34783E+00-0.51542E+00 0.69911E+00 0.13179E+01 0.30546E+00-0.44839E+00-0.88303E-01-0.12960E+00 0.11314E+00 -0.41941E+00-0.22361E+00 0.89758E+00 0.10003E+01-0.18559E+00-0.68335E+00 -0.23154E+00-0.37411E+00-0.97670E+00-0.23154E+00 0.21928E+01 0.39823E+01 0.29973E+01 0.51121E+00-0.60104E+00-0.14558E+00 0.62951E-01-0.28011E+00 -0.31204E+00-0.18111E+00-0.40415E+00-0.48102E+00-0.13652E-01 0.11314E+00 -9999 -0.1165E-11 0.1264E+00 XREFINE>end 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> a=16.001 b=16.001 c=8.001 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> generate XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 457 new reflections have been generated. XREFINE> XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z) XREFINE> symmetry=(y-x,-x,z) XREFINE>! symmetry=(y,x,1/2+z) XREFINE>! symmetry=(-x,y-x,1/2+z) XREFINE>! symmetry=(x-y,-y,1/2+z) XREFINE> XREFINE> resolution 2. 10. XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=direct lookup=false XREFINE> update XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 302 reflections have been deleted. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 155 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> map WRITe MAP> output=OUTPUT WRITe MAP> extend=box WRITe MAP> xmin=0. xmax=10. WRITe MAP> ymin=0. ymax=10. WRITe MAP> zmin=1. zmax=1. WRITe MAP> end XMAPX: map will be scaled. XMAPX: old syntax: may result in excessive memory usage. Use do (map1=ft(fcalc+fpart)) ( {e.g., 50>d>2 } ) write map from=map1 ...{as in old map syntax} XMAPASU: using grid [ 24, 24, 12] and sublattice [ 24, 24, 12] XRTEST: number of selected reflections 155 XMAPX: extend NA=( 24 0 24) NB=( 24 0 17) NC=( 12 1 1) XMAPX: ave. density (real) in unit cell= 0.00000 sigma= 0.12643 e/A^3 2 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS DATE:04-Jun-04 10:28:21 created by user: [unknown] 24 0 24 24 0 17 12 1 1 0.16001E+02 0.16001E+02 0.80010E+01 0.90000E+02 0.90000E+02 0.12000E+03 ZYX XMAPX: real part of section # 0 ave. dens.= 0.03721 sigma= 0.16920 e/A^3 0 -0.18758E+00-0.56777E-01 0.25179E-01-0.30613E-01-0.57429E-01-0.11442E+00 -0.10037E+00 0.62951E-01 0.93909E-01-0.92931E-01-0.26806E+00-0.28334E+00 -0.16389E+00-0.15016E+00-0.34044E+00-0.38315E+00-0.12960E+00 0.11314E+00 0.13428E+00-0.76622E-01-0.26943E+00-0.92412E-01 0.14655E+00-0.12530E-01 -0.18758E+00-0.56777E-01-0.12530E-01 0.14003E+00 0.33964E-01 0.18454E-02 0.16100E+00 0.60165E-01-0.28011E+00-0.34783E+00-0.55930E-01 0.90509E-01 -0.17832E+00-0.39276E+00-0.22650E+00-0.60354E-01-0.87734E-01-0.10249E+00 -0.88303E-01-0.13652E-01 0.11691E+00 0.45373E-01-0.63168E-01 0.95248E-01 0.14003E+00-0.56777E-01 0.25179E-01 0.39211E-01 0.14655E+00 0.95248E-01 -0.22520E-01 0.12599E-01-0.42589E-01-0.31204E+00-0.51542E+00-0.50559E+00 -0.42255E+00-0.43502E+00-0.46632E+00-0.36821E+00-0.31579E+00-0.36750E+00 -0.27258E+00-0.22333E+00-0.44839E+00-0.48102E+00-0.17826E+00-0.23532E-01 -0.22520E-01 0.33964E-01 0.25179E-01-0.30613E-01 0.26355E-01 0.11906E-01 -0.92412E-01-0.63168E-01-0.23532E-01-0.25634E+00-0.18111E+00 0.69911E+00 0.13040E+01 0.62993E+00-0.40985E+00-0.55559E+00-0.11097E+00-0.17395E+00 -0.69251E+00-0.40879E+00 0.76770E+00 0.11777E+01 0.30546E+00-0.40415E+00 -0.25634E+00 0.12599E-01 0.18454E-02-0.30613E-01-0.57429E-01-0.66108E-01 0.19588E-01-0.21797E+00-0.26943E+00 0.45373E-01-0.17826E+00-0.40415E+00 0.13179E+01 0.40189E+01 0.42292E+01 0.16889E+01-0.30474E+00-0.21008E+00 0.20460E+00-0.40542E+00-0.47951E+00 0.16699E+01 0.41385E+01 0.37964E+01 0.13179E+01-0.18111E+00-0.42589E-01 0.16100E+00-0.57429E-01-0.11442E+00 -0.39543E+00-0.92995E-01-0.21977E-01-0.32258E+00-0.76623E-01 0.11691E+00 -0.48102E+00 0.30546E+00 0.37964E+01 0.63513E+01 0.46359E+01 0.10490E+01 -0.48219E+00-0.36668E-01 0.60990E-02-0.41295E+00 0.10946E+01 0.46364E+01 0.63513E+01 0.40189E+01 0.69911E+00-0.31204E+00 0.60164E-01-0.11442E+00 -0.10037E+00-0.55985E+00-0.42507E+00 0.89022E-01-0.80276E-01-0.27771E+00 0.13428E+00-0.13652E-01-0.44839E+00 0.11777E+01 0.41385E+01 0.46364E+01 0.20906E+01-0.22451E+00-0.49300E+00-0.47090E-01-0.25449E+00-0.73851E-01 0.20906E+01 0.46359E+01 0.42292E+01 0.13040E+01-0.51542E+00-0.28011E+00 -0.10037E+00 0.62951E-01-0.21579E+00-0.38330E+00 0.34499E-01 0.12749E+00 -0.32520E+00-0.30013E+00 0.11314E+00-0.88303E-01-0.22333E+00 0.76770E+00 0.16699E+01 0.10946E+01-0.73850E-01-0.48239E+00-0.21212E+00-0.14145E+00 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