! test buffer handling routines

buffer test 

   display item1
   dump
   reset
   dump
   display item2
   literal $notevaluated
   concat  item4
   concat  item
   concat 5
   flush

! check handling of empty buffer

   flush
   dump
   reset
   
end

! check persistency

buffer test2
   display a line from test2
end

buffer test
   display line one
end

buffer test
   display line two
   dump
end

buffer test
   concat  2 dos deu 10 !
   dump
   reset
   dump
end

buffer test2
   flush
end

! check from command.

buffer from1
   from buffer from1
   dump
   display hello
   dump
   from buffer from1
   dump
   display hello2
   dump
   from buffer from1
   dump
end

buffer from2
   display This is the top of the buffer
   from buffer from1
   display This is the middle
   from buffer from1
   display This is the end.
   dump
   reset
end 

buffer from3
   display Just this twice
   from buffer from2
   from buffer from3
   dump
end

! check redirection

set display = buffertest.dat end

buffer test3
   display display It works!
   to output
   dump
   to display
   dump
   to file buffertest2.dat
   flush
end


set display = OUTPUT end

close buffertest.dat end
close buffertest2.dat end

@buffertest.dat

@buffertest2.dat

! check output to remarks buffer

struc 
data_cns_mtf

_cns_mtf.title
; FILENAME="/data/rwgk/test/tmp.mtf"
  DATE:18-Nov-98  14:16:59       created by user: rwgk
  VERSION:0.4a
;

loop_
_cns_mtf_atom.id
_cns_mtf_atom.segment_id
_cns_mtf_atom.residue_id
_cns_mtf_atom.residue_name
_cns_mtf_atom.atom_name
_cns_mtf_atom.chemical_type
_cns_mtf_atom.charge
_cns_mtf_atom.atom_mass
1 ' ' '1' 'LYS' 'CA' 'CH1E' 0.250000 13.0190
2 ' ' '2' 'LYS' 'CA' 'CH1E' 0.250000 13.0190
3 ' ' '3' 'LYS' 'CA' 'CH1E' 0.250000 13.0190
-1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000

loop_
_cns_mtf_bond.id[1]
_cns_mtf_bond.id[2]
-1 -1

loop_
_cns_mtf_angle.id[1]
_cns_mtf_angle.id[2]
_cns_mtf_angle.id[3]
-1 -1 -1

loop_
_cns_mtf_dihedral.id[1]
_cns_mtf_dihedral.id[2]
_cns_mtf_dihedral.id[3]
_cns_mtf_dihedral.id[4]
-1 -1 -1 -1

loop_
_cns_mtf_improper.id[1]
_cns_mtf_improper.id[2]
_cns_mtf_improper.id[3]
_cns_mtf_improper.id[4]
-1 -1 -1 -1

loop_
_cns_mtf_explicit_nonbonded_exclusion.inb
-1

loop_
_cns_mtf_explicit_nonbonded_exclusion.iblo
0
0
0
-1

loop_
_cns_mtf_group_linked_list.first_atom_id
0
1
-1

end

coor 
ATOM      1  CA  LYS     1       8.000   8.000   8.000  1.00 15.00          
ATOM      2  CA  LYS     2       1.400   6.200  18.000  1.00 15.00          
ATOM      3  CA  LYS     3       2.400   9.200  16.000  1.00 15.00          
END 

buffer test
  to remarks
  display new remarks
  dump
end

write coor end
                                                       
buffer test
  display more remarks
  dump
end

write coor end

buffer test
   dump
end

! check remarks accumulate mode

set remarks = accumulate end

buffer test
   reset
   display even more remarks!
   dump
   dump
end

write coor end

! check handling of loops

buffer count_to_5
   display Watch me count:
end
                                                             
eval ( $cnt = 1 )
while ( $cnt le 5 ) loop main
   buffer count_to_5
      concat  $cnt[F5.2]
   end
   eval ( $cnt = $cnt + 1 )
end loop main

buffer count_to_5
   to file buffertest.dat
   flush
end

! now check some error conditions

set abort = off end

buffer test
   reset
   display this is a super duper long line
   concat  that will exceed TITMAX by a significant margin
   concat  so long as TITMAX hasn't been played with
   concat  so long as TITMAX hasn't been played with
   concat  so long as TITMAX hasn't been played with
   concat  so long as TITMAX hasn't been played with
   concat  so long as TITMAX hasn't been played with
   dump
end

write coor end

stop