Paolo Tosco
a2eca41365
- the Trajectory object now holds a vector of Snapshots rather than
...
a vector of shared_ptr to Snapshots
- The PySnapshot class was removed
- the Trajectory::readAmber and Trajectory::readGromos member functions
were converted into non-member functions
- tests were modified accordingly
2016-05-04 18:42:23 +01:00
Paolo Tosco
5538cef587
No change
2016-04-26 21:58:22 +01:00
Paolo Tosco
fdd9b7b38f
No change
2016-04-26 21:57:06 +01:00
Paolo Tosco
9ffd1670f0
- added a few tests
...
- changed a few PRECONDITION into URANGE_CHECK
2016-04-26 09:00:22 +01:00
Paolo Tosco
96d585957e
- switched from a vector of Snapshot* to a vector of boost::shared_ptr<Snapshot>
...
- added a test case for Snapshot to C++ and Python
2016-04-25 22:39:27 +01:00
Paolo Tosco
3f4c6ec9ff
- switch to boost::shared_array
2016-04-25 21:53:04 +01:00
Paolo Tosco
d16b312ee6
- Completely revised coordinate ownership
...
- Implemented Python wrappers
- prepared relevant test cases
2016-04-24 23:30:25 +01:00
Paolo Tosco
6f8071f7a5
- Progress on Python wrappers
...
- Some adjustments to the C++ API
2016-04-19 20:53:39 +01:00
Paolo Tosco
249ae83694
- Implemented Trajectory::readGromos() and added relevant tests
2016-04-16 22:27:37 +01:00
Paolo Tosco
b35538599f
- Added AMBER trajectory reader and relevant tests
2016-04-16 20:28:45 +01:00
Paolo Tosco
584b77ea18
- work in progress on the Trajectory branch
2016-04-14 20:04:58 +01:00
