Changed vhf_from_pvhf dictionary inputs

mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments

MIT License

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Changed vhf_from_pvhf dictionary inputs #59

Closed lisankim0321 closed 3 years ago

lisankim0321 commented 3 years ago

Dictionary keys for pvhf passed in for vhf_from_pvhf is previously an MDTraj.Atom object. For clarity, users must now pass two dictionaries: 1. dictionary with values of pvhf as np.array and atom names as keys & 2. dictionary with values of element symbol and atom names as keys