Comments (4)
Thanks for opening an issue. Unit Cell in DCD are quite painful: there are multiple ways to store them, and no standard, so each code write them differently. Which version of NAMD are you using here?
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Ok, this was a stupid bug. When converting the angles to degree, the code used * 90 / pi / 2
instead of * 90 / (pi / 2)
...
Can I add the t1.dcd file you shared to chemfiles' tests (https://github.com/chemfiles/tests-data)?
from chemfiles.jl.
Yes, sure. It is already a test file for a package of mine.
from chemfiles.jl.
Ok, this should be fixed in the C++ library, I'm going to do a 0.10.5 release with this and some other fixes soon
from chemfiles.jl.
Related Issues (20)
- Julia 0.7 warnings
- Add a script to check that every function is documented HOT 3
- Investigate failure with references to functions in doc
- PDB file writing ends abruptly. Update Julia's C API HOT 8
- Add examples to all public functions
- Will you continue to be update to newer julia? HOT 2
- Register v0.9.3 HOT 3
- Appveyor is broken HOT 1
- Non-deterministic segmentation faults when reading LAMMPS dump files using Julia bindings HOT 12
- Get cell dimensions from trajectory (when available) HOT 5
- one-based indexing HOT 2
- test: UndefVarError: contains not defined HOT 4
- Unable to obtain properties from LAMMPS dump file HOT 2
- Make `Frame` indexable HOT 1
- Chemfiles tests fail on M1 mac HOT 8
- `residue_for_atom` should give a `view` instead instead of a `copy` HOT 2
- minor point in the example in README: `positions = positions(frame)` HOT 1
- In Chemfiles.jl output trajectory file has a compact format and thus loses precision HOT 1
- TPR support HOT 2
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