@@ -1373,6 +1373,7 @@ def test_resnames_parmed(self, h2o, ethane):
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system = Compound ([h2o , mb .clone (h2o ), ethane ])
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struct = system .to_parmed (
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residues = ["Ethane" , "H2O" ],
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+ infer_residues = True ,
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)
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assert len (struct .residues ) == 3
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assert struct .residues [0 ].name == "H2O"
@@ -1382,7 +1383,7 @@ def test_resnames_parmed(self, h2o, ethane):
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struct .atoms
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)
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- struct = system .to_parmed (residues = "Ethane" )
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+ struct = system .to_parmed (residues = "Ethane" , infer_residues = True )
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assert len (struct .residues ) == 2
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assert struct .residues [0 ].name == "RES"
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assert struct .residues [1 ].name == "Ethane"
@@ -1458,7 +1459,7 @@ def test_resnames_parmed_cg(self, benzene, hexane, propyl):
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# test multiple cg molecules
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system = mb .Compound ([mb .clone (cg ), mb .clone (cg )])
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- struct = system .to_parmed ()
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+ struct = system .to_parmed (infer_residues = True )
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assert len (struct .residues ) == 2
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# test hierarchical cg molecules to depth 1
@@ -1542,7 +1543,6 @@ def test_resnames_parmed_cg(self, benzene, hexane, propyl):
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"include_base_level" : True ,
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},
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)
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- print (struct .residues )
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# two_bonded beads should generate 8 residues (gets down to particle level) (16 total)
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# benzene gets down to particle levels (24 total)
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# hexane is goes from polymer down to monomer level. Made from two propyl groups which gives two monomers (4 total)
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