From chemistry-request;at;www.ccl.net  Fri Mar  5 19:11:47 1999
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Date: Sat, 6 Mar 1999 8:12:12 +0800
From: lvtunj <lvtun- at -263.net>
Reply-To: lvtun # - at - # 263.net
To: ccl discution <chemistry&$at$&www.ccl.net>
Subject: SPL problem
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Hi everyone:

Is there anyone has written SPL for sybyl's DIANA block
so that it can treat with sets of *.upl and *.lol file
automaticlly?I have 200 pairs of *.upl file and *.lol file
to treat, but my spl donot work,can anyone read code I list
below and give me some advice?




SET CGQ_TIMEOUT 0
DIANA READ SEQUENCE hu.seq m1
modify molecule name m1 "hu" 
   for j in %range(1 45)
     
        if %lt($j 10)
             setvar lolfile %cat("hupat0" $j ".lol")
        setvar uplfile %cat("hupat0" $j ".upl")
        setvar jobname %cat("Hb0"  $j)
        setvar pdbname %cat("Hb0"  $j ".pdb")
        endif
        if %gteq($j 10)
             setvar lolfile %cat("hupat"  $j ".lol")
        setvar uplfile %cat("hupat"  $j ".upl")
        setvar jobname %cat("Hb"  $j)
        setvar pdbname %cat("Hb0"  $j ".pdb")
        endif
   

DIANA SUBMIT         UPPER_DISTANCE_LIMITS $uplfile \
                LOWER_DISTANCE_LIMITS $lolfile \ 
                COORDINATE_OUTPUT_FILES $pdbname \
                NUM_STRUCTS 2 255555 \
                MINIMIZATION_PARAMS * 8.0 0.0 4000 800 1000 YES \
                JOBNAME $jobname \
                DONE
endfor
                    sincerely yours
                    LVTUN
                    Dept.Biosci&Biotech
                    Tsinghua University
                    Beijing,10084
                    P.R.China

                    LVTUN {*at*} 263.NET