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add full support for triclinic cells to dcd & xtc.

Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Jul 15 2010, 00:03.

Description

add full support for triclinic cells to dcd & xtc.

  • implement coordinate unwrapping for xtc and dcd and remove test that inhibits using it.
  • correct the system cell info for both cases (two different bugs: dcd had wrong lengths, xtc would always have an orthogonal cell).
  • always apply scaling factor in xtc output for wrapped and unwrapped cases.
  • full documentation of cell information in dcd.

Details

Committed
Axel Kohlmeyer <akohlmey@gmail.com>Jul 15 2010, 00:03
Pushed
jungeOct 6 2016, 16:49
Parents
rLAMMPS11f7e0b6e07b: Merge branch 'master' into lammps-icms
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Event Timeline

Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPS223a5605ae15: add full support for triclinic cells to dcd & xtc. (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Jul 15 2010, 00:03