Develop ITP reader and writer methods (and corresponding tests) for other forcefields#52

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lunamorrow merged 14 commits intomainfrom

Feb 7, 2025

Commits on Jan 28, 2025

ITP reader for OPLS forcefield files developed and base tested
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Modify 'from_ITP()' reader to use a new 'format' optional argument - this enables the same function to handle all forcefield formats and direct resolving format differences (i.e. in the way dihedra…
lunamorrow
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Specify that the Topology to_ITP() function should only include '[ moleculetype ]' in the output ITP if it has a value in the Topology - writing of 'None' if there was no attribute was causing issu…
lunamorrow
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ITP writer now supportive of OPLS forcefield format developed and base tested - mainly via expansion of Dihedral.__str__ representation to display constants when written to ITP file if the dihedral…
lunamorrow
committed

Commits on Jan 29, 2025

ITP reader and writer now both supportive of CHARMM forcefield format and base tested - via expansion of Dihedral, Bond and Angle classes from_line() methods and __str__ representations. Also added…
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Commits on Feb 3, 2025

ITP reader and writer now supportive of AMBER forcefield format. Added a shuffling method and appropriate warning messages to Dihedral initialiser, where the order of atom B and atom C is shuffled …
lunamorrow
committed

Commits on Feb 6, 2025

Commits on Feb 7, 2025

Add polymer extension test for polymer constructed from CHARMM itp file originating topology monomers. Modified the __str__ representation choice in Angle to ensure output itp is correct and writes…
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