REMARKS XFFTEST.INP remarks test the FFT routines of XREFIN parameter @TOPPAR:param19.pro end {* read a ca trace *} struc PSF 0 !NTITLE REMARKS DATE: 8-SEP-86 14:23:44 created by user: BRUNGER 3 !NATOM 1 1 LYS CA CH1E 0.250000 13.0190 0 2 2 LYS CA CH1E 0.250000 13.0190 0 3 3 LYS CA CH1E 0.250000 13.0190 0 0 !NBOND: bonds 0 !NTHETA: angles 0 !NPHI: dihedrals 0 !NIMPHI: impropers 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 2 0 !NGRP 0 2 0 1 2 0 2 2 0 end coor ATOM 1 CA LYS 1 8.000 8.000 8.000 1.00 15.00 ATOM 2 CA LYS 2 1.400 6.200 18.000 1.00 15.00 ATOM 3 CA LYS 3 2.400 9.200 16.000 1.00 15.00 END set timer=1 end {===================================================================} {* test with arbitrary unit cell, P1 space group *} {===================================================================} xrefin a=16.2 b=16.5 c=8.2 alpha=81.2 beta=94.5 gamma=100.3 symmetry=(x,y,z) SCATter ( chemical C* ) 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 method=direct lookup=false nreflections=1000 generate update do (fobs=fcalc) TOLERANCE=0.0 wa=200000. wp=61500. {* turn on phase info *} do (fom=1.) ( all ) end coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end flags exclu * inclu xref end energy end vector do ( xcomp = dx ) ( all ) vector do ( ycomp = dy ) ( all ) vector do ( zcomp = dz ) ( all ) xrefin method=fft fft bscale=20.0 memory=50000 prime=5 avoid=2 end end energy end vector show elem ( dx ) ( all ) vector show elem ( xcomp ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( ycomp ) ( all ) vector show elem ( dz ) ( all ) vector show elem ( zcomp ) ( all ) xrefin fft memory=250 end end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) xrefin fft memory=5000 bscale=0.0 end update print target fft bscale=10.0 end update print target fft bscale=20.0 end update print target fft elim=10.0 end update print target fft elim=3.0 end update print target fft elim=10.0 grid=0.25 end update print target fft elim=7.00 grid=0.33333333 end end {===================================================================} {* test with P21 space group *} {===================================================================} xrefin reset a=16.1 b=16.1 c=8.1 alpha=90. beta=130. gamma=90.0 symmetry=(x,y,z) symmetry=(-x,y+1/2,-z) SCATter ( chemical C* ) 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 method=direct lookup=false generate update do (fobs=fcalc) TOLERANCE=0.0 wa=200000. wp=45600.0 {* turn on phase info *} do (fom=1.) ( all ) end coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end flags exclu * inclu xref end energy end vector do ( xcomp = dx ) ( all ) vector do ( ycomp = dy ) ( all ) vector do ( zcomp = dz ) ( all ) xrefin method=fft fft bscale=20.0 memory=50000 prime=5 avoid=2 end end energy end vector show elem ( dx ) ( all ) vector show elem ( xcomp ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( ycomp ) ( all ) vector show elem ( dz ) ( all ) vector show elem ( zcomp ) ( all ) xrefin fft memory=250 end end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) {===============================} {* test with P31c space group *} {==============================*} xrefin reset a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 symmetry=(x,y,z) symmetry=(-y,x-y,z) symmetry=(y-x,-x,z) ! symmetry=(y,x,1/2+z) ! symmetry=(-x,y-x,1/2+z) ! symmetry=(x-y,-y,1/2+z) SCATter ( chemical C* ) 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 method=direct lookup=false generate update write reflection fobs fcalc end print completeness do (fobs=fcalc) TOLERANCE=0.0 wa=200000. wp=48000.0 {* turn on phase info *} do (fom=1.) ( all ) end coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end flags exclu * inclu xref end energy end vector do ( xcomp = dx ) ( all ) vector do ( ycomp = dy ) ( all ) vector do ( zcomp = dz ) ( all ) xrefin method=fft fft bscale=20.0 memory=50000 prime=5 avoid=2 end end energy end vector show elem ( dx ) ( all ) vector show elem ( xcomp ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( ycomp ) ( all ) vector show elem ( dz ) ( all ) vector show elem ( zcomp ) ( all ) xrefin fft memory=2000 end end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) xrefin fft memory=250 end end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) {* ============================ *} {* test with P2(1)3 space group *} {* ============================ *} xrefin reset a=16.00 b=16.00 c=16.00 alpha=90.0 beta=90.00 gamma=90.0 {* space_group=P2(1)3 *} symmetry=(x,y,z) symmetry=(z,x,y) symmetry=(y,z,x) symmetry=(1/2+x,1/2-y,-z) symmetry=(1/2+z,1/2-x,-y) symmetry=(1/2+y,1/2-z,-x) symmetry=(-x,1/2+y,1/2-z) symmetry=(-z,1/2+x,1/2-y) symmetry=(-y,1/2+z,1/2-x) symmetry=(1/2-x,-y,1/2+z) symmetry=(1/2-z,-x,1/2+y) symmetry=(1/2-y,-z,1/2+x) SCATter ( chemical C* ) 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 method=direct lookup=false generate update write reflection fobs fcalc end print completeness do (fobs=fcalc) TOLERANCE=0.0 wa=200000. wp=102000.0 {* turn on phase info *} do (fom=1.) ( all ) end coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end flags exclu * inclu xref end energy end vector do ( xcomp = dx ) ( all ) vector do ( ycomp = dy ) ( all ) vector do ( zcomp = dz ) ( all ) xrefin method=fft fft bscale=20.0 memory=50000 prime=5 avoid=2 end end energy end vector show elem ( dx ) ( all ) vector show elem ( xcomp ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( ycomp ) ( all ) vector show elem ( dz ) ( all ) vector show elem ( zcomp ) ( all ) xrefin fft memory=1000 end end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) {* check sorting of reflections *} xrefin method=FFT resolution 4.01 7.01 wp=32700. fft grid=0.15 memory=500000 end do (fom=1) end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) xrefin method=direct lookup=false end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) {* check partial turning off phase information *} xrefin resolution 5.01 6.01 do (FOM = 0) resolution 4.01 7.01 wp=20400 end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) xrefin method=FFT end energy end vector show elem ( dx ) ( all ) vector show elem ( dy ) ( all ) vector show elem ( dz ) ( all ) stop