IPKM/mdevaluate
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IPKM:main
IPKM:mdeval_dev
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compare: IPKM:787882810c4496d16bd76b69b128e77724aa444c
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IPKM:mdeval_dev
IPKM:main

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2 changed files with 5 additions and 2 deletions
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2
pyproject.toml
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@ -10,6 +10,6 @@ dependencies = [
"pandas", "pandas",
"dask", "dask",
"pathos", "pathos",
"tables", "tables"
"pyedr" "pyedr"
] ]

5
src/mdevaluate/distribution.py
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@ -126,6 +126,9 @@ def rdf(
particles_in_volume = int( particles_in_volume = int(
np.max(number_of_neighbors(atoms_a, query_atoms=atoms_b, r_max=bins[-1])) * 1.1 np.max(number_of_neighbors(atoms_a, query_atoms=atoms_b, r_max=bins[-1])) * 1.1
) )
print(atoms_a[:5])
print(atoms_b[:5])
print(" ")
distances, indices = next_neighbors( distances, indices = next_neighbors(
atoms_a, atoms_a,
atoms_b, atoms_b,
@ -306,7 +309,7 @@ def next_neighbor_distribution(
)[1] )[1]
resname_nn = reference.residue_names[nn] resname_nn = reference.residue_names[nn]
count_nn = (resname_nn == atoms.residue_names.reshape(-1, 1)).sum(axis=1) count_nn = (resname_nn == atoms.residue_names.reshape(-1, 1)).sum(axis=1)
return np.histogram(count_nn, bins=bins, density=normed)[0] return np.histogram(count_nn, bins=bins, normed=normed)[0]
def hbonds( def hbonds(