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| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| Parent folder | |||
| README.md | 2016-02-19 | 1.4 kB | |
| Version 0.5.tar.gz | 2016-02-19 | 2.2 MB | |
| Version 0.5.zip | 2016-02-19 | 2.2 MB | |
| Totals: 3 Items | 4.4 MB | 0 | |
Core library
- Add a small selection language a la VMD, allowing to select atoms matching
a selection string like
"name H and x > 4". This is exposed to C++ with the publicSelectionclass, and to C with thechfl_frame_selectionfunction. - The C API now provide a direct view into the
positionsandvelocitiesarrays. This remove the need for copy and separated getter (chfl_frame_{position,velocities}) and setter (chfl_frame_{position,velocities}_set) function. This also force usage ofchfl_frame_add_velocitiesto add velocity data to a frame, andchfl_frame_resizeto change the size of the frame. - It is now possible to provide a callback for logging from the C API. The
chfl_log_stdout,chfl_log_silentandchfl_log_callbackfunction where added to the C API. - Add constants for error codes in C API. The following macro are defined:
CHFL_SUCCESS,CHFL_MEMORY_ERROR,CHFL_FILE_ERROR,CHFL_FORMAT_ERROR,CHFL_GENERIC_ERROR,CHFL_CXX_ERROR.
Various cleanup and enhancements:
- Rename all setter function from
void xxx(const XXX& value)tovoid set_xxx(const XXX& value)in C++ API. - Add the
chfl_versionfunction in C API. - Remove the periodicity handling from UnitCell. It was not implemented in boundaries conditions. The corresponding function where removed from the C API.