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preserve meta when converting block to molecule #245

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merged 6 commits into from
Apr 17, 2020
Merged

preserve meta when converting block to molecule #245

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b056188
preserve meta when converting block to molecule
fgrunewald Apr 7, 2020
6fe7094
added test for to_molecule
fgrunewald Apr 12, 2020
1ef447a
Merge branch 'master' into fix/to_molecule
pckroon Apr 15, 2020
896b2b0
PEP8
fgrunewald Apr 16, 2020
c480362
Merge branch 'fix/to_molecule' of https://github.com/fgrunewald/vermo…
fgrunewald Apr 16, 2020
382ceae
Merge branch 'master' into fix/to_molecule
pckroon Apr 17, 2020
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PEP8
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@fgrunewald
fgrunewald committed Apr 16, 2020
commit 896b2b0c8241ed93aac20f14f4a65735c18f7eb7
19 changes: 9 additions & 10 deletions vermouth/tests/test_molecule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1250,9 +1250,8 @@ def test_to_molecule():
Test if the to molecule function gives
expected results.
"""
force_field = vermouth.forcefield.ForceField("test")
test_block = vermouth.molecule.Block()
test_block.add_edges_from([('A','B'), ('B','C')])
test_block.add_edges_from([('A', 'B'), ('B', 'C')])
test_block.interactions["bonds"] = [
Interaction(atoms=('A', 'B'),
parameters=['a', '0.2', '200'],
Expand All @@ -1261,12 +1260,12 @@ def test_to_molecule():
parameters=['a', '0.1', '300'],
meta={'b': 1}),]

molecule = test_block.to_molecule()
test_molecule = test_block.to_molecule()

ref_bonds = [ Interaction(atoms=(0, 1),
parameters=['a', '0.2', '200'],
meta={'a': 0}),
Interaction(atoms=(1, 2),
parameters=['a', '0.1', '300'],
meta={'b': 1}),]
assert ref_bonds == molecule.interactions['bonds']
ref_bonds = [Interaction(atoms=(0, 1),
parameters=['a', '0.2', '200'],
meta={'a': 0}),
Interaction(atoms=(1, 2),
parameters=['a', '0.1', '300'],
meta={'b': 1}),]
assert ref_bonds == test_molecule.interactions['bonds']