反射ファイルの変換スクリプト

S. Fushinobu

最近はccp4iのData Reduction→Import Scaled Dataで簡単に変換できます。
こちらに記述あり。

反射ファイルの変換スクリプト。基本的には、(.mtzへのファイル変換)→truncate(IからFへ)→freerflag(FreeRフラグを立てる)→cad(HKLの順にソート)→mtz2various(.cvへのファイル変換)の順に処理を行っている。ソフトウェアのバージョンが変わると、修正しなければならない場合もあるので、要注意。

Raxis IV⁺⁺のCrystalClear ver.1.3の反射ファイル(ScalAveraged.ref)からccp4(.mtz)やcns(.cv)への変換
- anomalousなし
- anomalousあり
KEK-PFのDPS/mosflm(Scala 3.5)の反射ファイル(*_scaled.mtz)からccp4(.mtz)やcns(.cv)への変換
- anomalousなし
- anomalousあり

--------------- cc2mtz.sh ---------------
#! /bin/csh -f
#Convert FROM RaxisIV++(CrystalClear) output f2.dat TO CNS .cv
#Using dtrek2mtz/truncate/freerflag/cad/mtz2various
#    Made by S. Fushinobu
　
##### dtrek2mtz #####
dtrek2mtz HKLIN rax4/ScalAveraged.ref \
      HKLOUT junk0.mtz << 'eof-rotaprep'
PNAME Fushi
DNAME SulENat01
#CELL 72.3850 72.3850 97.8837 90.0000 90.0000 120.0000
######## No need to input CELL if you use CrystalClear ver. 1.3 ########
ANOMALOUS NO
Symmetry P63
########### You can change the SG ###########
END
'eof-rotaprep'
　
##### truncate #####
# convert Is to Fs and Ds.
truncate hklin junk0.mtz \
         hklout junk1.mtz <<'EOF-trunc'
#rscale 4.0 2.8
#SYMMETRY P63
########### no need to change the SG here ###########
truncate yes
anomalous no
nresidues 288
# 140 * 2 (dimer of SulE)
labout  F=FP SIGF=SIGFP
'EOF-trunc'
　
##### freerflag #####
freerflag HKLIN junk1.mtz HKLOUT junk2.mtz < /dev/null
　
##### cad #####
# get correct sort order and asymmetric unit
cad hklin1 junk2.mtz hklout SulENat01.mtz <<eof
title Truncate/Cad - SulENat01 RaxisIV++
labin file 1 ALL
sort H K L
end
eof
　
##### mtz2various #####
mtz2various HKLIN SulENat01.mtz HKLOUT SulENat01.cv <<'EOF-mtz2var'
LABIN  FP=FP SIGFP=SIGFP FREE=FreeR_flag
OUTPUT CNS # or MULTAN, SHELX...
'EOF-mtz2var'
　
rm junk*.mtz
exit
--------------- cc2mtz.sh ---------------
　
--------------- cc2mtz_ano.sh ---------------
#! /bin/csh -f
#Convert FROM RaxisIV++(CrystalClear) output f2.dat TO CNS .cv
#Using dtrek2mtz/truncate/freerflag/cad/mtz2various
#    Made by S. Fushinobu
　
##### dtrek2mtz #####
dtrek2mtz HKLIN rax4/ScalAveraged_ano.ref \
      HKLOUT junk0.mtz << 'eof-rotaprep'
PNAME Fushi
DNAME SulENat01
#CELL 72.3850 72.3850 97.8837 90.0000 90.0000 120.0000
######## No need to input CELL if you use CrystalClear ver. 1.3 ########
ANOMALOUS YES
Symmetry P63
########### You can change the SG ###########
END
'eof-rotaprep'
　
##### truncate #####
# convert Is to Fs and Ds.
truncate hklin junk0.mtz \
         hklout junk1.mtz <<'EOF-trunc'
#rscale 4.0 2.8
truncate yes
anomalous yes
nresidues 288
labout  F=FP SIGF=SIGFP
'EOF-trunc'
　
##### freerflag #####
freerflag HKLIN junk1.mtz HKLOUT junk2.mtz < /dev/null
　
##### cad #####
# get correct sort order and asymmetric unit
cad hklin1 junk2.mtz hklout SulENat01ano.mtz <<eof
title Truncate/Cad - SulENat01 RaxisIV++ anomalous
labin file 1 ALL
sort H K L
end
eof
　
##### mtz2various #####
mtz2various HKLIN SulENat01ano.mtz HKLOUT SulENat01ano.cv <<'EOF-mtz2var'
LABIN  F(+)=F(+) SIGF(+)=SIGF(+) F(-)=F(-) SIGF(-)=SIGF(-) FREE=FreeR_flag
OUTPUT CNS # or MULTAN, SHELX...
'EOF-mtz2var'
　
rm junk1.mtz junk2.mtz
exit
--------------- cc2mtz_ano.sh ---------------
　
--------------- mtz2trcv.sh ---------------
#! /bin/csh -f
#Convert FROM DPS/mosflm output *_1_scaled.mtz TO CNS .cv
#Using truncate/freerflag/cad/mtz2various
#    Made by S. Fushinobu
　
##### truncate #####
# convert Is to Fs and Ds.
truncate hklin pro/sulE02_1_scaled.mtz \
         hklout junk1.mtz <<'EOF-trunc'
#rscale 4.0 2.8
SYMMETRY P63
########### You can change the SG ###########
truncate yes
anomalous no
nresidues 280
# 140 * 2 (dimer of SulE)
labout  F=FP SIGF=SIGFP
'EOF-trunc'
　
##### freerflag #####
freerflag HKLIN junk1.mtz HKLOUT junk2.mtz < /dev/null
　
##### cad #####
# get correct sort order and asymmetric unit
cad hklin1 junk2.mtz hklout SulENat02_P63.mtz <<eof
title Truncate/Cad - SulENat02_P63
labin file 1 ALL
sort H K L
end
eof
　
##### mtz2various #####
mtz2various HKLIN SulENat02_P63.mtz HKLOUT SulENat02_P63.cv <<'EOF-mtz2var'
LABIN  FP=FP SIGFP=SIGFP FREE=FreeR_flag
OUTPUT CNS # or MULTAN, SHELX...
'EOF-mtz2var'
　
rm junk*.mtz
exit
--------------- mtz2trcv.sh ---------------
　
--------------- mtz2trcv_ano.sh ---------------
#! /bin/csh -f
#Convert FROM DPS/mosflm output *_1_scaled.mtz TO CNS .cv
#Using truncate/freerflag/cad/mtz2various
#    Made by S. Fushinobu
　
##### truncate #####
# convert Is to Fs and Ds.
truncate hklin /pro/sulE02_1_ano_scaled.mtz \
         hklout junk1.mtz <<'EOF-trunc'
#rscale 4.0 2.8
SYMMETRY P63
########### You can change the SG ###########
truncate yes
anomalous yes
nresidues 288
labout  F=FP SIGF=SIGFP
'EOF-trunc'
　
##### freerflag #####
freerflag HKLIN junk1.mtz HKLOUT junk2.mtz < /dev/null
　
##### cad #####
# get correct sort order and asymmetric unit
cad hklin1 junk2.mtz hklout SulENat02_P63ano.mtz <<eof
title Truncate/Cad - SulENat02_P63ano
labin file 1 ALL
sort H K L
end
eof
　
##### mtz2various #####
mtz2various HKLIN SulENat02_P63ano.mtz HKLOUT SulENat02_P63ano.cv <<'EOF-mtz2var'
LABIN  F(+)=F(+) SIGF(+)=SIGF(+) F(-)=F(-) SIGF(-)=SIGF(-) FREE=FreeR_flag
OUTPUT CNS # or MULTAN, SHELX...
'EOF-mtz2var'
　
rm junk*.mtz
exit
--------------- mtz2trcv_ano.sh ---------------

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