[ccp4bb]: Surface and Volume

[James Stroud <James.Stroud@colorado.edu>]

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On ccp4-4.2.1, I made a surface file with surface. Here is the script:

#! /bin/tcsh -f
# Accessible surface area and volume calculation.
surface xyzin1 mab.pdb xyzout mab.surface << eof
NFILES 1
ZSTEP 0.25
RUN
ALLATM
NEXT
STOP
eof
#

Then I took the output (mab.surface) directly and tried it with volume with
the following script basically identical to the example in the html
docmentation:

#! /bin/tcsh -f
#Volume:
#
volume xyzin mab.surface        \
       xyzout mab.volume.out     \
       errout volume.error   \
       shellfile water.shell \
       << eof > surface.log
!
! The default settings mean you can run it with
!  just the Key_Word RUN
!
EDGE 3.05      ! length of the edge of the shell (default=2.80)
SRAD 6.10      ! pick search radius              (default=6.50)
METHOD  VORO   !        ==>>  Standard Voronoi Procedure (default)
!              or  RICH ==>>  Richards" Method B
!              or  RADI ==>>  Radical Plane Procedure
OUTER  0.0     ! For Surface Volume Adjustment  (default)
NOSHELL        ! or SHELL   (default = NOSHELL)
CALCLUATE      ! or NOCALCULATE but why  (default = CALCULATE VOLUMES)
!VERBOSE       ! dont activate this unless you want a very big .error file
!               default = NOVERBOSE
!WATER          ! use this if you want to add the extra shell
!                 of water from the file SHELLFILE
NOWATER         ! default
RUN
eof
#

And I got the following error:

fmt: read unexpected character
apparent state: unit 1 named mab.surface
last format: (1X,I2,7X,I2,1X,I2,1X,2A4,1X,I3,3F8.3,2F5.2,2F6.1,F5.2)
lately reading sequential formatted external IO
Abort

Has anybody seen this? Do I need to tweak some fortran to get this to work
or am I missing something? This error has not been reported before (problems
page) and transcends platforms and even ccp4 versions.

James