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Support for AMBER proper and improper dihedrals in write_lammpsdata #896

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merged 32 commits into from
Jul 8, 2021
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cc4eb10
Add support for AMBER-style improper torsions.
rwsmith7531 Apr 29, 2021
9d1ba81
Apply zero 1-4 weighting parameter in CHARMM-style dihedrals in non-C…
rwsmith7531 Apr 29, 2021
c6ced69
Make dihedral weighting parameters not default to zero, to restore ba…
rwsmith7531 Apr 29, 2021
e61d99c
Add/improve unit tests and fix bugs found by them.
rwsmith7531 May 4, 2021
8d44cee
Update syntax to maintain code style consistency.
rwsmith7531 May 5, 2021
9748085
Merge master to resolve merge conflict.
rwsmith7531 May 5, 2021
91445a5
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 5, 2021
f2c2b9c
Correct mistake in merge conflict correction.
rwsmith7531 May 5, 2021
01996d9
Merge branch 'lammpsdata_improper' of github.com:rwsmith7531/mbuild i…
rwsmith7531 May 5, 2021
a70a002
Move imports to tops of functions in unit tests.
rwsmith7531 May 5, 2021
cf75b40
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 5, 2021
a5360ef
Sort non-central atoms in improper dihedral by atom type.
rwsmith7531 May 5, 2021
3aa7706
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 5, 2021
0dd1404
Fix bug in atom type sorting.
rwsmith7531 May 6, 2021
16771b0
Integrate pre-commit.ci bot edits and resolve resulting merge conflict.
rwsmith7531 May 6, 2021
b0019b5
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 6, 2021
1d4a35e
Write central-atom third for AMBER-style impropers.
rwsmith7531 May 13, 2021
1965faf
Add comments explaining multiple reorderings of atoms in improper dih…
rwsmith7531 May 13, 2021
c41cddd
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 13, 2021
ef2f803
Rename borrowed_charmm flag and add additional comment.
rwsmith7531 May 14, 2021
b102a50
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 14, 2021
bb9c162
Remove atom sorting in improper dihedrals.
rwsmith7531 May 14, 2021
d2cdadf
Merge branch 'lammpsdata_improper' of github.com:rwsmith7531/mbuild i…
rwsmith7531 May 14, 2021
726f5b0
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 14, 2021
03156bf
Check for the correct dihedral weighting factor in CHARMM dihedral.
rwsmith7531 Jul 1, 2021
11c62b3
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 1, 2021
ab2e66c
Revert "Check for the correct dihedral weighting factor in CHARMM dih…
rwsmith7531 Jul 1, 2021
3142394
Add a unit test for the weighting parameter of a CHARMM dihedral.
rwsmith7531 Jul 1, 2021
aabf6a3
Merge formatting changes
rwsmith7531 Jul 1, 2021
b8eb9b5
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 1, 2021
a28094d
Merge branch 'master' into lammpsdata_improper
rwsmith7531 Jul 1, 2021
b1f96bc
Use get_boundingbox instead of boundingbox.
rwsmith7531 Jul 1, 2021
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