Index: getinfo.sh
===================================================================
RCS file: /home/somasys/Repository/Sushi/bin/sharp/autoSHARP/getinfo.sh,v
retrieving revision 1.15.4.3.2.3
retrieving revision 1.15.4.3.2.4
diff -r1.15.4.3.2.3 -r1.15.4.3.2.4
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< if [ `grep -c "getinfo.sh" .autoSHARP` -eq 0 ]; then
<   echo "# ----------------------------------------" >> .autoSHARP
<   echo "# Automatic generated values"               >> .autoSHARP
<   echo "#       (by script getinfo.sh)"             >> .autoSHARP
<   echo "# ----------------------------------------" >> .autoSHARP
< fi
---
> echo "# ----------------------------------------" >> .autoSHARP
> echo "# Automatic generated values"               >> .autoSHARP
> echo "#       (by script getinfo.sh)"             >> .autoSHARP
> echo "# ----------------------------------------" >> .autoSHARP
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< HtmlSection "Each dataset"
---
> HtmlSection "Getting additional information from each dataset"
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>       autoSHARP_nmol=1
>       echo "  autoSHARP_nmol=\"1\""               >> .autoSHARP
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>     autoSHARP_NresAsu=`echo $autoSHARP_nres $autoSHARP_nmol | awk '{if(NF==2){print $1*$2}else{print $1}}'`
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<         wilkb=`wilsonmtz $BDG_datafiles/$data $fmid $smid $autoSHARP_nres ${autoSHARP_SubDir}/wilson_${iden}.${autoSHARP_logext} $reso`
---
>         wilkb=`wilsonmtz $BDG_datafiles/$data $fmid $smid $autoSHARP_NresAsu \
>                ${autoSHARP_SubDir}/wilson_${iden}.${autoSHARP_logext} $reso`
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<           HtmlNote -e "/manual/autoSHARP3.html#getinfoWilson" "Wilson scale factor K and temperature factor B = $wilkb (based on $autoSHARP_nmol molecule`autoSHARP_plural $autoSHARP_nmol`)"
---
>           HtmlNote -e "/manual/autoSHARP3.html#getinfoWilson" \
>                    "Wilson scale factor K and temperature factor B = $wilkb (based " \
>                    "on $autoSHARP_nmol molecule`autoSHARP_plural $autoSHARP_nmol`)"
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<             solc=`awk '/fraction of unit cell occupied by atoms/{printf("%5.1f",100*(1.0-$(NF-1)))}' ${autoSHARP_SubDir}/wilson_${iden}.${autoSHARP_logext}`
---
>             solc=`awk '/fraction of unit cell occupied by atoms/{
>                   printf("%5.1f",100*(1.0-$(NF-1)))}' \
>                   ${autoSHARP_SubDir}/wilson_${iden}.${autoSHARP_logext}`
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<           mean_fs2_resh=`awk '/ TOTALS /{x=t}{if (NF>1){t=$NF}}END{print x}' ${autoSHARP_SubDir}/wilson_${iden}.${autoSHARP_logext}`
<           HtmlNote -e "/manual/autoSHARP3.html#getinfoFstat" "&lt;F&gt;     =$mean_f; &lt;sd&gt;  =$mean_s; &lt;F&gt;/&lt;sd&gt;=$mean_fs1; &lt;F/sd&gt;=$mean_fs2"
---
>           mean_fs2_resh=`awk '/ TOTALS /{x=t}{if (NF>1){t=$NF}}END{print x}' \
>                          ${autoSHARP_SubDir}/wilson_${iden}.${autoSHARP_logext}`
>           HtmlNote -e "/manual/autoSHARP3.html#getinfoFstat" \
>                       "&lt;F&gt;     =$mean_f; &lt;sd&gt;  =$mean_s; &lt;F&gt;/&lt;sd&gt;=$mean_fs1; &lt;F/sd&gt;=$mean_fs2"
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<     solc=`solventmtz $BDG_datafiles/$data $fmid $smid $autoSHARP_nres`
---
>     solc=`solventmtz $BDG_datafiles/$data $fmid $smid $autoSHARP_NresAsu`
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<   wave_step=`echo $wave_max $wave_min | awk '{printf("%f",($1-$2)/1000)}'`
---
>   # allow a small factor around the min/max wavelengths given
>   wave_step=`echo $wave_max $wave_min | awk '{printf("%f",((1.1*$1)-(0.91*$2))/1000)}'`
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>   autoSHARP_nmol=1
>   echo "  autoSHARP_nmol=\"$autoSHARP_nmol\"" >> .autoSHARP
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< HtmlSection -e "/manual/autoSHARP3.html#getinfoMatthews" "Matthews Coefficient"
---
> HtmlSection -e "/manual/autoSHARP3.html#getinfoMatthews" "Matthews Coefficient, solvent content"
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<       echo "<tr><td>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</td><td align=center><b>$nmol</b></td><td align=center>$vm</td><td align=center>$solc</td></tr>"
---
>       echo "<tr><td>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</td><td align=center><b><font size=+2>$nmol</font></b></td><td align=center>$vm</td><td align=center>$solc</td></tr>"
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<   HtmlNote "updating number of residues ($autoSHARP_nres) and molecular weight ($autoSHARP_molw Da)"
---
>   autoSHARP_NresAsu=`echo $autoSHARP_nres $autoSHARP_nmol | awk '{if(NF==2){print $1*$2}else{print $1}}'`
>   autoSHARP_MolwAsu=`echo $autoSHARP_molw $autoSHARP_nmol | awk '{if(NF==2){print $1*$2}else{print $1}}'`
>   HtmlNote "updating number of residues ($autoSHARP_NresAsu) and molecular " \
>            "weight ($autoSHARP_MolwAsu Da) in asymmetric unit"
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<         wilkb=`wilsonmtz $BDG_datafiles/$data $fmid $smid $autoSHARP_nres ${autoSHARP_SubDir}/wilson_${iden}.${autoSHARP_logext} $reso`
---
>         wilkb=`wilsonmtz $BDG_datafiles/$data $fmid $smid $autoSHARP_NresAsu \
>                ${autoSHARP_SubDir}/wilson_${iden}.${autoSHARP_logext} $reso`
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>       iset=`expr $iset + 1`
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<    [ "$autoSHARP_pirf" != "None" ]; then
---
>    [ "X$autoSHARP_pirf" != "XNone" ]; then
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> echo "  # molecular weight of monomer"      >> .autoSHARP
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> echo "  # number of residues in monomer"    >> .autoSHARP
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> echo "  # number of monomers in asu"        >> .autoSHARP