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changed make_surface to _make_surface, shouldn't need function extern…
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…ally
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csbrasnett committed Jan 3, 2025
1 parent 4053b66 commit 8c9585e
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions vermouth/rcsu/contact_map.py
Original file line number Diff line number Diff line change
Expand Up @@ -321,7 +321,7 @@ def _get_atype(resname, atomname):
return atom_vdw['atype']

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def make_surface(position, fiba, fibb, vrad):
def _make_surface(position, fiba, fibb, vrad):
"""
Generate points on a sphere using Fibonacci points
Expand Down Expand Up @@ -489,7 +489,7 @@ def _calculate_csu(coords, vdw_list, fiba, fibb, natoms, coords_tree, vdw_max, w
continue

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# Generate the fibonacci sphere for this point and make a KDTree from it
base_tree = KDTree(make_surface(coords[idx], fiba, fibb, vdw_list[idx]+water_radius))
base_tree = KDTree(_make_surface(coords[idx], fiba, fibb, vdw_list[idx]+water_radius))

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# find points on the base point sphere which are within the vdw cutoff of the target point's coordinate
res = np.array(base_tree.query_ball_point(coords[jdx], vdw_list[jdx] + water_radius))

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