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 publicSelection
class, and to C with thechfl_frame_selection
function. - The C API now provide a direct view into the
positions
andvelocities
arrays. 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_velocities
to add velocity data to a frame, andchfl_frame_resize
to 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_silent
andchfl_log_callback
function 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_version
function 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.