Add 'multi' and 'unbiased' args to `read_colvar` method

UWPRG / plumitas

A Python package to improve the accessibility and reproducibility of enhanced sampling simulations

MIT License

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Add 'multi' and 'unbiased' args to `read_colvar` method #5

Closed anotherjoshsmith closed 6 years ago

anotherjoshsmith commented 6 years ago

read_colvar currently supports only a single file name and does not provide a default 'weight' column. Add 'multi=False' to support simple handling of mulitple COLVAR files for multiple walker. Add 'unbiased=False' to create an equal 'weight' value for each frame, as discussed in #3.

[x] Add 'multi' arg
[x] Add 'unbiased' arg

anotherjoshsmith commented 6 years ago

Addressed in b895066. Should be good to go with multiple replica colvars and colvars from unbiased simulations.