[Xplor-nih] Termination when reading in DIPO restraints

[John Kirkpatrick]

Hey,

I have a problem when reading in DIPO restraints: the program doesn't 
seem to correctly read in the value and error after the assign 
statement, so that after the first restraint, it crashes.  I'm using the 
classical XPLOR interface (i.e. not the python interface).

My table file has the following format:

       assign (segid "    " and resid    500 and name OO )
          (segid "    " and resid    500 and name    Z )
          (segid "    " and resid    500 and name    X )
          (segid "    " and resid    500 and name    Y )
          (segid "    " and resid    13 and name   C )
          (segid "    " and resid    13 and name   HN )
      16.384 1.00

Here is the relevant section in my input file:

        dipo reset
          nrestraints = 2000
          class      CH
          scale      1
          force      1
          potential  square
          averaging  sum
          type       fixd
          sign       on
          coefficients 0 1.405065e+01 2.620675e-01
          @../../table/CH_restraints.tbl
      end

and the errors from the log file:

         XDIP>  @../../table/CH_restraints.tbl
         ASSFIL: file 
/nmr5/joki/RDCs/xplor/runs/run17/../../table/CH_restraints.tbl opened.
         XDIP>assign (segid "    " and resid    500 and name OO )
         SELRPN:      1 atoms have been selected out of   7058
         SELRPN>      (segid "    " and resid    500 and name    Z )
         SELRPN:      1 atoms have been selected out of   7058
         SELRPN>      (segid "    " and resid    500 and name    X )
         SELRPN:      1 atoms have been selected out of   7058
         SELRPN>      (segid "    " and resid    500 and name    Y )
         SELRPN:      1 atoms have been selected out of   7058
         SELRPN>      (segid "    " and resid    13 and name   C )
         SELRPN:      1 atoms have been selected out of   7058
         SELRPN>      (segid "    " and resid    13 and name   HN )
         SELRPN:      1 atoms have been selected out of   7058
         observed Dipo1 =16.384 1.00
         error in Dipo1 =
         error in Dipo1 =assign (segid "    " and resid    500 and name 
OO )
         %error in Dipo1 =-ERR: real number expected:
         assign
         ^^^^^^
         %XDIP-ERR: unrecognized command:
         assign (s
                ^
         %XDIP-ERR: unrecognized command:
         assign (segid
                    ^^^^^
         %XDIP-ERR: unrecognized command:
         assign (segid "    "
                       ^^^^^^

..... etc, until it crashes due to too many parsing errors.  The same 
input format works fine for the SANI restraints.

I expect I'm doing something obviously wrong, but I can't find what it 
is!  Any suggestions would be much appreciated.

Thanks very much.

Cheers
John