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44e1ff4c

Commit 44e1ff4c authored 14 years ago by Marco Biasini

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added on-demand loader for CHARMM trajectory data

also, use the CHARMM dialect to load structures files by default.
Fixes tons of warnings with structures produced by CHARMM.

parent 661d2b43

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Changes 6

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modules/conop/data/charmm.cif 1 addition, 1 deletion

modules/conop/data/charmm.cif
modules/io/pymod/__init__.py 30 additions, 3 deletions

modules/io/pymod/__init__.py
modules/io/pymod/wrap_io.cc 2 additions, 9 deletions

modules/io/pymod/wrap_io.cc
modules/io/src/mol/dcd_io.cc 181 additions, 91 deletions

modules/io/src/mol/dcd_io.cc
modules/io/src/mol/dcd_io.hh 4 additions, 12 deletions

modules/io/src/mol/dcd_io.hh
modules/mol/base/src/coord_group.hh 2 additions, 5 deletions

modules/mol/base/src/coord_group.hh

with 220 additions and 121 deletions

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