It's hard to be specific without seeing the entire script, but xplor is looking for a floating point value that it hasn't found. That's what the NEXTF-ERR line is about. Off the top of my head, I suspect that either you didn't define $kangle in line 8, or the text you deleted in line 9 contains the error.
If you're still having difficulty, please post the entire script. --JK On Apr 25, 2006, at 5:50 PM, Nimira Ulberich wrote: > Hi there, > > I am running a water refinement incorporating RDC and had a very > strange error involving loop label (or actually not). I spotted the > commands leading to the error but was not able to explain the reason > and would like to have your ideas. > > Please see the bottom part of this email for the simplified script > excerpt. The water refinement script was originally from C. Spronk > which again was from M. Nilges, the RDC part was from > Xplor-NIH/eginput/gb1_rdc/sa_tmv_bice_rgyr.inp. > > The error message appears at the end of loop main and the end of > calculation, as shown below: > > ... > X-PLOR>end loop main > %X-PLOR-ERR: wrong LOOP-label: > end loop main > ^^^^ > > ... > X-PLOR>stop > X-PLOR> > %NEXTF-ERR: EOF or ERROR encountered on input: > > ^ > HEAP: maximum use= 16467917 current use= 14699721 > PRIEND: 2 levels not terminated > LEVEL= 1 KEY=X-PLOR> ACTION=GO > LEVEL= 2 KEY=LOOP ACTION=SKIP > X-PLOR: total CPU time= 660.7700 s > ... > > Debugging the script shows that the following two lines in the initial > internal dynamics setup block lead to the errors. > > 14 print verbose=loopinfo > 15 print verbose=loopdebug > > These two lines were copied from sa_tmv_bice_rgyr.inp, and does not > show similiar error messages in that script strangely. Changing the > two lines to conform with xplor syntax (if I read the syntax > correctly): > > 14 print=verbose=loopinfo > 15 print=verbose=loopdebug > > does not solve the problem. Only commenting out these two lines is a > workaround. Commenting out one line gives an error message "1 levels > not terminated ... ACTION=GO". > The label string itself is not the cause. It seems to me like the > "end loop" was not executed when "print=verbose=loop..." is in > functioning. > > Sorry for the long message and anxiously looking forward to hearing > from you. > > Nimira > > refinement script excerpt > 1 ... > 2 evaluate ($end_count = 3) > 3 evaluate ($count = 0) > > 4 while ($count < $end_count ) loop main > 5 evaluate ($accept = 0) > 6 ... > 7 parameter > 8 angle (not resn tip3)(not resn tip3)(not resn tip3) > $kangle TOKEN > 9 ... > 10 end > 11 ! original bug was here > 12 dynamics internal > 13 reset > 14 print verbose=loopinfo > 15 print verbose=loopdebug > > 16 group (resid 500 ) > 17 hinge rotate (resid 500) > > 18 evaluate ($res = 1) > 19 while ($res le $maxResid) loop group > 20 group (resid $res and resname PHE and > 21 (name CG or name CD1 or name CD2 or name CE1 > or name CE2 or name CZ)) > 22 ... > 23 evaluate ($res = $res + 1) > 24 end loop group > > 25 set message on echo on end > 26 cloop=false > 27 auto torsion > 28 maxe 10000 > 29 end > 30 ... > 31 if ($accept = 0 ) then > 32 evaluate ( $label = "ACCEPTED" ) > 33 exit main > 34 else > 35 evaluate ( $label = "NOT ACCEPTED" ) > 36 evaluate ( $count = $count + 1 ) > 37 end if > > 38 end loop main > > 39 constraints interaction > 40 (not resname TIP* and not resname ANI) > 41 (not resname TIP* and not resname ANI) > 42 end > > 43 energy end > > 44 remarks Structure $label > 45 remarks E-overall: $ener > > 46 write coordinates sele= (not resn TIP3) output = > $pdb.out.file.1 end > > 47 stop > > _______________________________________________ > Xplor-nih mailing list > [email protected] > http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
