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Hbond update (#3848)
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Fixes #3847

Changes made:
* Added warning when distance or angle cutoffs produce zero hbonds to clarify a returned value of NaN
* Guess_donor uses bonding information when available since it calls hydrogen types anyway
* If resnames or names are not available, atom types are used. This is inclusive to LAMMPS users
* Change min max constraints documentation to use exclusive bound language 

Co-authored-by: Jennifer A Clark <[email protected]>
Co-authored-by: Oliver Beckstein <[email protected]>
Co-authored-by: Irfan Alibay <[email protected]>
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4 people authored Dec 7, 2022
1 parent dd92db8 commit 3712439
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3 changes: 2 additions & 1 deletion .gitignore
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Expand Up @@ -21,7 +21,8 @@ examples/output.txt
# ignore Vagrant virtual machines
.vagrant
# ignore coverage files
.coverage
.coverage*
!.coveragerc
.noseids
htmlcov
# ignore trajectory offset caches
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10 changes: 8 additions & 2 deletions package/CHANGELOG
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Expand Up @@ -19,6 +19,8 @@ The rules for this file:
* 2.4.0

Fixes
* Update hbond analysis doc string to use exclusive bound language
(Issue #3847)
* XTC and TRR readers now fail with IOError when a status except EOK (=0) is
detected on reading a frame instead of silently continuing
* Consolidate license files across MDAnalysis library packages (PR #3939)
Expand All @@ -39,6 +41,10 @@ Fixes
(e.g. bonds, angles) (PR #3779).

Enhancements
* Added ability for hbond analysis to use types when resnames are not
present (Issue #3847)
* Added explanatory warnings when hbond analysis doesn't find any hbonds
(Issue #3847)
* Improve C content of libxdr Cython, add `read_direct` methods to read
coordinates, velocities and forces directly into memoryviews of `Timestep`
attributes, make `TRR` timestep have positions, velocities and forces on
Expand All @@ -48,8 +54,8 @@ Enhancements
NumPy array was added to ProtoReader (PR #3890)
* MDAnalysis now officially supports py3.11 (Issue #3878)
* LAMMPSDump Reader optionally unwraps trajectories with image flags upon
loading (#3843
* LAMMPSDump Reader now imports velocities and forces (#3843)
loading (Issue #3843)
* LAMMPSDump Reader now imports velocities and forces (Issue #3843)
* Minimum NumPy version for py3.11 is now set to 1.23.2.
* Added decorator to check for an empty atom group, applied in topological
attributes(Issue #3837)
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