Closed GoogleCodeExporter closed 8 years ago
it's again a wrong CONFIG format:
###
Read from initial configuration file : '0 3' - directives line
###
meaning that:
-------------
keytrj (# of atom vectors -1) = 0
imcon (pbc_type) = 3 (do you have triclinic PBC?)
natoms = ???
same problem as before (issue #139)!
Original comment by abruk...@googlemail.com
on 17 Dec 2013 at 4:56
Doesn't the manual Version 4.02.0, July 2011, section 5.1.2.2 say:
megatm integer - Optinal, total number of particles (crystalographic entities)
?
Original comment by christop...@gmail.com
on 17 Dec 2013 at 5:33
well, it may say that indeed, but I have always aimed at compatibility with
DL_POLY Classic (2.0), which requires the third number in that line - natoms.
Otherwise, the code in dlpolytrajectoryreader has to be amended too, for
obtaining natoms as a result of reading and seeking the next non-numeric
"timestep" line or EOF etc. For DLPC we'd anyway better read in natoms, and
DLP-4.0 will accept it too.
Original comment by abruk...@googlemail.com
on 17 Dec 2013 at 5:44
Then line 320 needs to go into a try and catch block with an error message that
the number of atoms are missing. segfaults without error message are unwanted.
Original comment by christop...@gmail.com
on 17 Dec 2013 at 6:30
btw if your commit message contains "fixes issue 153", this issue will be
closed automatically once the commit arrives in the main repository.
Original comment by christop...@gmail.com
on 17 Dec 2013 at 6:50
that's what I did.
now it will catch it and complain!
Original comment by abruk...@googlemail.com
on 17 Dec 2013 at 9:27
Original comment by christop...@gmail.com
on 17 Dec 2013 at 11:10
Original issue reported on code.google.com by
christop...@gmail.com
on 17 Dec 2013 at 4:48