Index: bin/sharp/arpwarp.sh =================================================================== RCS file: /home/somasys/Repository/Sushi/bin/sharp/arpwarp.sh,v retrieving revision 1.43.2.2 retrieving revision 1.43.2.3 diff -u -r1.43.2.2 -r1.43.2.3 --- bin/sharp/arpwarp.sh 13 Jan 2009 15:28:56 -0000 1.43.2.2 +++ bin/sharp/arpwarp.sh 14 Nov 2012 10:33:30 -0000 1.43.2.3 @@ -1737,7 +1737,7 @@ # # if we want to do all maps at 1.2 A: save on the mapmask step by # # giving proper limits directly to FFT. Unfortunately, FFT can't # # deal properly with fractional limits as XYZLim arguments (sigh). -# if [ "X$FftResLimHigh" = "1.2" ]; then +# if [ "X$FftResLimHigh" = "X1.2" ]; then # FftXyzLim="`awk '/^ OUTPUT MASK EXTENT/{getline;print $1,$3,$4,$6,$7,$9}' ${scr}mapmask.${logext}`" # if [ "X$FftXyzLim" != "X" ]; then # FftXyzLim="XYZL $FftXyzLim" Index: bin/sharp/detect.sh =================================================================== RCS file: /home/somasys/Repository/Sushi/bin/sharp/detect.sh,v retrieving revision 1.37.2.12 retrieving revision 1.37.2.13 diff -u -r1.37.2.12 -r1.37.2.13 --- bin/sharp/detect.sh 19 Oct 2012 14:37:05 -0000 1.37.2.12 +++ bin/sharp/detect.sh 1 Nov 2012 13:18:31 -0000 1.37.2.13 @@ -542,7 +542,7 @@ resh=`awk -v q='"' '/autoSHARP_resh=/{i=split($1,a,q);r=a[2]}END{print r}' .autoSHARP` if [ -x `dirname $0`/long_john_silver.sh ] && \ ( ( [ $autoSHARP_DETECT_MaxDenmodAutobuildLoop -gt 1 ] && [ $autoSHARP_iDenmodAutobuildLoop -eq 1 ] ) || \ - [ Float_GT $resh $autoSHARP_DETECT_ModelBuildingResLim ] ); then + ( Float_GT $resh $autoSHARP_DETECT_ModelBuildingResLim ) ); then startAUTOBUILD=`epoch` if [ $autoSHARP_DETECT_MaxDenmodAutobuildLoop -gt 1 ]; then autoSHARP_RunScript ljs $MyHtmlSection "Running initial automatic building [$autoSHARP_iDenmodAutobuildLoop/$autoSHARP_DETECT_MaxDenmodAutobuildLoop]" Index: bin/sharp/autoSHARP/libautoSHARP.sh =================================================================== RCS file: /home/somasys/Repository/Sushi/bin/sharp/autoSHARP/libautoSHARP.sh,v retrieving revision 1.84.2.12 diff -u -r1.84.2.12 libautoSHARP.sh --- bin/sharp/autoSHARP/libautoSHARP.sh 20 Apr 2012 07:49:05 -0000 1.84.2.12 +++ bin/sharp/autoSHARP/libautoSHARP.sh 24 Apr 2013 14:33:59 -0000 @@ -4880,11 +4880,14 @@ EOF ;; LJS) - autoSHARP_plot_map_solc=`dirname $autoSHARP_plot_map_mtz | sed "s/LJS_/ /g" | awk '{print $NF}' | sed "s/pc//g"` + case `dirname $autoSHARP_plot_map_mtz` in + *LJS_*) autoSHARP_plot_map_solc=`dirname $autoSHARP_plot_map_mtz | sed "s/LJS_/ /g" | awk '{print $NF}' | sed "s/pc//g"`;; + *) autoSHARP_plot_map_solc=`basename $autoSHARP_plot_map_mtz | sed "s/LJS_/ /g" | awk '{print $NF}' | sed "s/pc//g"`;; + esac autoSHARP_plot_map_mtz_f="parrot.F_phi.F" autoSHARP_plot_map_mtz_p="parrot.F_phi.phi" cat <[LJS] (${autoSHARP_plot_map_solc} %) Map after automatic building + EOF ;; esac Index: bin/sharp/autoSHARP/shelx.def =================================================================== RCS file: /home/somasys/Repository/Sushi/bin/sharp/autoSHARP/shelx.def,v retrieving revision 1.12.2.3 diff -u -r1.12.2.3 shelx.def --- bin/sharp/autoSHARP/shelx.def 17 Nov 2011 14:17:43 -0000 1.12.2.3 +++ bin/sharp/autoSHARP/shelx.def 3 Apr 2013 18:49:33 -0000 @@ -32,7 +32,8 @@ autoSHARP_SHELX_Dsul=0 # we need to start dealing with SHELXD versions: -autoSHARP_SHELXD_versions="201105" +autoSHARP_SHELXC_versions="200603 201101 201302" +autoSHARP_SHELXD_versions="200200 200603 201105 201301" # ------------------------------------------------- # high-resolution limit decisions are based on: @@ -118,6 +119,7 @@ # possibilities: cc_all, cc_weak, patfom, score_abs, score_ratio, cfom autoSHARP_SHELX_ScoringMethod="cc_all" autoSHARP_SHELX201105_ScoringMethod="cfom" +autoSHARP_SHELX201301_ScoringMethod="cfom" # Final scoring: cc, ccpersite, gapocc autoSHARP_SHELX_FinalScoringMethod="ccpersite" Index: bin/sharp/autoSHARP/shelx.sh =================================================================== RCS file: /home/somasys/Repository/Sushi/bin/sharp/autoSHARP/shelx.sh,v retrieving revision 1.37.2.10 diff -u -r1.37.2.10 shelx.sh --- bin/sharp/autoSHARP/shelx.sh 17 Nov 2011 14:17:43 -0000 1.37.2.10 +++ bin/sharp/autoSHARP/shelx.sh 3 Apr 2013 18:49:33 -0000 @@ -229,18 +229,43 @@ else shelxd=$BDG_shelxbin/shelxd fi -__version=`$shelxd __$$.DoesNotExist 2>&1 | \ - awk '/SHELXD-[0-9][0-9][0-9][0-9]/{print $2}' | \ - sed "s/SHELXD-//g" | sed "s%/% %g" | \ +__shelxc_version=`$BDG_shelxbin/shelxc __$$.DoesNotExist &1 | \ + awk '/Version/{print $(NF-1)}' | sed "s%/% %g" | \ awk '{printf("%4.4d%2.2d\n",$1,$2)}'` rm -f __$$.DoesNotExist* +shelxc_version="" +if [ "X$__shelxc_version" != "X" ]; then + __nv=0 + for __v in $autoSHARP_SHELXC_versions + do + __nv=`expr $__nv + 1` + [ $__shelxc_version -ge $__v ] && shelxc_version=$__v && __nvv=$__nv + done + HtmlNote "SHELXC version $shelxc_version found" + [ "X$__nv" != "X$__nvv" ] && HtmlWarning -S "newer SHELXC version available" \ + "it seems as if there could be a newer SHELXC version" \ + "available from http://shelx.uni-ac.gwdg.de/SHELX/." \ + "We recommend to use at least the $__v version!" +fi + +__shelxd_version=`$shelxd __$$.DoesNotExist 2>&1 | \ + awk '/SHELXD-[0-9][0-9][0-9][0-9]/{print $2}/SHELXD [0-9][0-9][0-9][0-9]/{print $3}' | \ + sed "s/SHELXD-//g" | sed "s%/% %g" | \ + awk '{if(NF>1){x=$2}else{x=0};printf("%4.4d%2.2d\n",$1,x)}'` +rm -f __$$.DoesNotExist* shelxd_version="" -if [ "X$__version" != "X" ]; then +if [ "X$__shelxd_version" != "X" ]; then + __nv=0 for __v in $autoSHARP_SHELXD_versions do - [ $__version -ge $__v ] && shelxd_version=$__v + __nv=`expr $__nv + 1` + [ $__shelxd_version -ge $__v ] && shelxd_version=$__v && __nvv=$__nv done HtmlNote "SHELXD version $shelxd_version found" + [ "X$__nv" != "X$__nvv" ] && HtmlWarning -S "newer SHELXD version available" \ + "it seems as if there could be a newer SHELXD version" \ + "available from http://shelx.uni-ac.gwdg.de/SHELX/." \ + "We recommend to use at least the $__v version!" eval "__v=\$autoSHARP_SHELX${shelxd_version}_ScoringMethod" [ "X$__v" != "X" ] && autoSHARP_SHELX_ScoringMethod=$__v #HtmlNote "Using scoring method $autoSHARP_SHELX_ScoringMethod" @@ -727,8 +752,16 @@ rcut1=` awk -v c=$autoSHARP_SHELX_CcDanoCut -v ulim=$autoSHARP_SHELX_HighResDecision_UseLremInMad 'BEGIN{rcut=0.0} /^ Resl/{ n=0 - for (i=4;i<=NF;i=i+2) { - n++;r[n]=$i + if(index($0," - ")>0){ + # Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.5 - 3.0 - 2.8 - 2.6 - 2.4 - 2.2 - 2.00 + for (i=4;i<=NF;i=i+2) { + n++;r[n]=$i + } + } else { + # Resl. Inf. 4.45 3.53 3.08 2.80 2.60 2.45 2.33 2.22 2.14 2.06 2.00 + for (i=3;i<=NF;i=i+1) { + n++;r[n]=$i + } } num=n ncc=0 @@ -776,7 +809,17 @@ rcut2=`awk -v q='"' -v c=$autoSHARP_SHELX_DanoOverSanoCut 'BEGIN{rcut=0.0} /^ Resl/{ n=0 - for (i=4;i<=NF;i=i+2) {n++;r[n]=$i} + if(index($0," - ")>0){ + # Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.5 - 3.0 - 2.8 - 2.6 - 2.4 - 2.2 - 2.00 + for (i=4;i<=NF;i=i+2) { + n++;r[n]=$i + } + } else { + # Resl. Inf. 4.45 3.53 3.08 2.80 2.60 2.45 2.33 2.22 2.14 2.06 2.00 + for (i=3;i<=NF;i=i+1) { + n++;r[n]=$i + } + } num=n } /^ .d..sig/{ @@ -801,7 +844,17 @@ rcut3=`awk -v q1="'" -v q2="\"" -v c1=$autoSHARP_SHELX_DisoOverSisoCut -v c2=$autoSHARP_SHELX_DanoOverSanoCut 'BEGIN{rcut1=0.0;rcut2=0.0} /^ Resl/{ n=0 - for (i=4;i<=NF;i=i+2) {n++;r[n]=$i} + if(index($0," - ")>0){ + # Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.5 - 3.0 - 2.8 - 2.6 - 2.4 - 2.2 - 2.00 + for (i=4;i<=NF;i=i+2) { + n++;r[n]=$i + } + } else { + # Resl. Inf. 4.45 3.53 3.08 2.80 2.60 2.45 2.33 2.22 2.14 2.06 2.00 + for (i=3;i<=NF;i=i+1) { + n++;r[n]=$i + } + } num=n } /^ .d..sig/{ @@ -840,7 +893,17 @@ rcut3=`awk -v q="\"" -v c1=$autoSHARP_SHELX_IntensityOverSigmaCut 'BEGIN{rcut1=0.0} /^ Resl/{ n=0 - for (i=4;i<=NF;i=i+2) {n++;r[n]=$i} + if(index($0," - ")>0){ + # Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.5 - 3.0 - 2.8 - 2.6 - 2.4 - 2.2 - 2.00 + for (i=4;i<=NF;i=i+2) { + n++;r[n]=$i + } + } else { + # Resl. Inf. 4.45 3.53 3.08 2.80 2.60 2.45 2.33 2.22 2.14 2.06 2.00 + for (i=3;i<=NF;i=i+1) { + n++;r[n]=$i + } + } num=n } /I.sig/{ @@ -857,7 +920,17 @@ rcut3=`awk -v q="'" -v c1=$autoSHARP_SHELX_DisoOverSisoCut 'BEGIN{rcut1=0.0} /^ Resl/{ n=0 - for (i=4;i<=NF;i=i+2) {n++;r[n]=$i} + if(index($0," - ")>0){ + # Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.5 - 3.0 - 2.8 - 2.6 - 2.4 - 2.2 - 2.00 + for (i=4;i<=NF;i=i+2) { + n++;r[n]=$i + } + } else { + # Resl. Inf. 4.45 3.53 3.08 2.80 2.60 2.45 2.33 2.22 2.14 2.06 2.00 + for (i=3;i<=NF;i=i+1) { + n++;r[n]=$i + } + } num=n } /^ .d..sig/{ @@ -1019,6 +1092,7 @@ } } } + # Try 248, CPU 3, CC All/Weak 40.6 / 29.4, CFOM 70.0, best 70.1, PATFOM 117.2 /^ Try/{ patfom=$9-0.0 if(patfom>patfommax){patfommax=patfom;patfomtry=$2} Index: sushi/cgi-bin/autoSHARP.cgi =================================================================== RCS file: /home/somasys/Repository/Sushi/sushi/cgi-bin/autoSHARP.cgi,v retrieving revision 1.35.2.2 retrieving revision 1.35.2.3 diff -u -r1.35.2.2 -r1.35.2.3 --- sushi/cgi-bin/autoSHARP.cgi 25 Jun 2011 12:32:44 -0000 1.35.2.2 +++ sushi/cgi-bin/autoSHARP.cgi 14 Nov 2012 10:53:24 -0000 1.35.2.3 @@ -53,7 +53,7 @@ $tmp[0] =~ s/ /,/; } else { if ( $k eq "autoSHARP_proj" ) { - $tmp[0] =~ s/ /_/; + $tmp[0] =~ s/ /_/g; } } $input{$k}=$tmp[0];