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Modifications to ITPParser (#2408)
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* fixed itp impropers, type parsing

* added if/else to itpparser

* generalised ITPParser to ITP and TOP files, so it now reads #include, #define, and stacks #if
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lilyminium authored and richardjgowers committed Jan 27, 2020
1 parent 45c967c commit 3be5c98
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4 changes: 4 additions & 0 deletions package/CHANGELOG
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Expand Up @@ -33,6 +33,10 @@ Fixes
* The expected frames are made available when a trajectory slice is sliced itself
with an incomplete slice and/or with a negative step (Issue #2413)
* TXYZ parser uses strings for the atom types like other parsers (Issue #2435)
* ITPParser now parses ITP *and* TOP files from GROMACS, reads #include files, and
substitutes #define variables both from the file and when passed in as a keyword
argument. The directives parsed into bonds, angles, impropers, and dihedrals now
match TPRParser. (PR #2408)

Enhancements
* XYZ parser store elements attribute (#2420) and XYZ write uses the elements
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