@@ -38,11 +38,31 @@ def test_frame_to_freud_system(self, butane_gsd):
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freud_sys = frame_to_freud_system (frame )
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assert isinstance (freud_sys , freud .locality .NeighborQuery )
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- def test_ellipsoid_gsd (self , butane_gsd ):
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- ellipsoid_gsd (butane_gsd , "ellipsoid.gsd" , 0.5 , 1.0 )
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+ def test_ellipsoid_gsd (self , pekk_cg_gsd ):
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+ ellipsoid_gsd (
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+ gsd_file = pekk_cg_gsd ,
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+ new_file = "ellipsoid.gsd" ,
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+ ellipsoid_types = "E" ,
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+ lperp = 0.5 ,
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+ lpar = 1.0 ,
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+ )
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+ with gsd .hoomd .open (name = "ellipsoid.gsd" , mode = "r" ) as f :
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+ snap = f [- 1 ]
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+ assert snap .particles .type_shapes [0 ]["type" ] == "Ellipsoid"
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+ assert snap .particles .type_shapes [1 ]["type" ] == "Sphere"
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+
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+ def test_ellipsoid_gsd_multiple_types (self , pekk_cg_gsd ):
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+ ellipsoid_gsd (
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+ gsd_file = pekk_cg_gsd ,
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+ new_file = "ellipsoid.gsd" ,
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+ ellipsoid_types = ["E" , "K" ],
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+ lperp = 0.5 ,
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+ lpar = 1.0 ,
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+ )
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with gsd .hoomd .open (name = "ellipsoid.gsd" , mode = "r" ) as f :
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snap = f [- 1 ]
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assert snap .particles .type_shapes [0 ]["type" ] == "Ellipsoid"
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+ assert snap .particles .type_shapes [1 ]["type" ] == "Ellipsoid"
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def test_get_type_position (self , gsdfile ):
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pos_array = get_type_position (gsd_file = gsdfile , typename = "A" )
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