Subversion Repositories wimsdev

!read adm/language lang/names.phtml
!set wims_form_method=file
!read tabletheme

!if $wims_developer=$empty
   error=no_auth
   !exit
!endif

!if $list_module=$empty and $save=1
     error=$error accountempty
!endif
!set wims_ariane_self=no
!set wims_ariane=!append line modtool,1,module=adm/modtool\
   to $wims_ariane

!if $cmd!=reply
   !set wims_ariane=!append line chemtool,8\
   to $wims_ariane
!endif

dev_dir=$wims_home/public_html/modules/devel/$wims_developer
s2_dir=$wims_home/s2/$wims_session/
sesdir=$wims_home/$wims_sesdir
!sh mkdir -p $sesdir/getfile ;

# how to detect the need to compute?
!if $cmd=reply
 !set wims_ariane=!append line chemtool,1,module=$module&cmd=resume\
   to $wims_ariane
  !if $type=$empty
     error=notype
     !exit
  !endif
 compute=yes
 !default optionD=--gen2D
 !reset option_
  option_=-xx $optionD
  optionsvg_cnt=!itemcnt $optionsvg
  !for l in $optionsvg
    option_=!append word -x$l to $option_
  !next
  height_=!text select 0123456789 in $height
  !if $height_!=$empty
    option_=!append word -xP$height_ to $option_
  !endif
 format_out_=$format_out
  !default format_out_=svg
  !if $type iswordof 1 2
    !goto 12
  !endif
  !goto $type

:0
   !if noname.file isin $wims_deposit or $wims_deposit=$empty
     error=noname
     !exit
   !endif
    f_depo=!replace internal . by , in $wims_deposit
    f_depo=!item 1 of $f_depo
    !default f=svg
    !sh mv $wims_home/$wims_sesdir/user-deposit $sesdir/$wims_deposit;\
    perl -npi -e 's/.*// if ($$.==1)'  $sesdir/$wims_deposit

    !sh obabel $sesdir/$wims_deposit -O $s2_dir$f_depo.$f $option_

    !sh perl -npi -e 's:<title>[^<]*</title>::' $s2_dir$f_depo.$f;\
    cp $s2_dir/$f_depo.$f $wims_home/$wims_sesdir/getfile/
!!reset wims_form_method

!goto end
:12

 !if $type=1
   data_=$data
 !else
   data_=$database
 !endif
 !if $data_ issametext $empty
   error=$error empty_data
 !endif
  data_=!nonempty lines $data_
  data_=!lines2rows $data_
  data_1=$(data_[;1])
  data_2=$(data_[;2])
  data_1=!nonempty items $data_1
  data_2=!nonempty items $data_2
  data_1cnt=!itemcnt $data_1
  data_2cnt=!itemcnt $data_2
  !if $data_1cnt!=$data_2cnt
    error=$error bad_data
  !endif
  data_cnt=$[min(10,$data_1cnt)]
  !for f in $format_out_
!!etre plus astucieux, inutile de refaire le mol
    !for sm=1 to $data_cnt
      smi_=$(data_1[$sm])
      smi_=!nospace $smi_
      fi_=$(data_2[$sm])
      fi_=!nospace $fi_
      !if $type=1
        !sh obabel -:"$smi_" -O $s2_dir/$fi_.$f $option_
        !sh cp $s2_dir/$fi_.$f $wims_home/$wims_sesdir/getfile/
      !endif
      !if $type=2
        !sh export wims_exec_parm="https://cactus.nci.nih.gov/chemical/structure/$smi_/file?format=$f" ;\
        bin/webget > $s2_dir/$fi_.$f ;\
        cp $s2_dir/$fi_.$f $wims_home/$wims_sesdir/getfile/
      !endif
    !next
  !next
!set smod=!replace internal ? by in $smod
!if $smod=$empty and $save=1
  error=$error no_module
  save=0
!endif
!if $smod!=$empty and $save=1
   !sh mkdir -p $dev_dir/$smod/data
   !for f in $format_out_
      !for sm=1 to $data_cnt
        smi_=$(data_1[$sm])
        smi_=!nospace $smi_
        fi_=$(data_2[$sm])
        fi_=!nospace $fi_
       !if $fi_ notsametext $empty
         !sh cp $s2_dir$fi_.$f $dev_dir/$smod/data/$fi_.$f
       !endif
     !next
   !next
   save_old=$save
   !reset save
   !goto end

:end

!endif cmd reply

!if $list_module=$empty and $save=1
     error=$error accountempty
!endif

!!obabel -:"c1cc(C=O)ccc1C(=O)O" -O out.svg
       --genalias -xA
!!!obabel infile.mol -O new.smi -m puts each molecule into new1.smi new2.sm