Fix issue #166 #167
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Fix issue #166 #167
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non-contiguous molecules. The reordering info is passed to the frame parsers when the files are loaded so that they can transparently reorder the frame data as it is read.
… code. It all looks like it is working. Also updated the wrappers with the new Frame function Also added map support for perturbable properties in GroTop
This allows the user to pass in equilibrium values as well as force constants. In addition, the likely stability of the restraints is assessed.
If a name was supplied, BoreschRestraint was called instead of BoreschRestraints.
…ection doc strings
Also remove forgotten breakpoint.
non-contiguous molecules. The reordering info is passed to the frame parsers when the files are loaded so that they can transparently reorder the frame data as it is read.
…that it is easier to get and set the potential expression of an internal
Signed-off-by: Christopher Woods <[email protected]>
chryswoods
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chryswoods
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chryswoods
had a problem deploying
to
sire-build
GitHub Actions
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chryswoods
had a problem deploying
to
sire-build
GitHub Actions
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chryswoods
had a problem deploying
to
sire-build
GitHub Actions
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This PR closes #166 by inferring the element from the SYBL atom type record, rather than the atom name. The former has more precise formatting and seems to be more reliable in general. This has been tested using BioSimSpace and via a problem Mol2 file from an external collaborator. (Happy to include a test using this file if desired.)
Feel free to consume into your other PR. (Hence why I skipped the CI.)
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
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