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I've noticed that the HybridTopologyFactory functions for retrieving old/new positions from the hybrid positions are very slow.
HybridTopologyFactory
I've found that these are much faster:
def new_positions(htf, hybrid_positions): n_atoms_new = htf._topology_proposal.n_atoms_new hybrid_indices = [htf._new_to_hybrid_map[idx] for idx in range(n_atoms_new)] return hybrid_positions[hybrid_indices, :] def old_positions(htf, hybrid_positions): n_atoms_old = htf._topology_proposal.n_atoms_old hybrid_indices = [htf._old_to_hybrid_map[idx] for idx in range(n_atoms_old)] return hybrid_positions[hybrid_indices, :]
We should 1) double check that the functions I wrote do the same thing as the original functions and 2) integrate my functions with the existing ones.
The text was updated successfully, but these errors were encountered:
ijpulidos
Successfully merging a pull request may close this issue.
I've noticed that the
HybridTopologyFactory
functions for retrieving old/new positions from the hybrid positions are very slow.I've found that these are much faster:
We should 1) double check that the functions I wrote do the same thing as the original functions and 2) integrate my functions with the existing ones.
The text was updated successfully, but these errors were encountered: