order package¶
Submodules¶
order.XYZ module¶
order.avc module¶
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class
order.avc.
VoronoiCell
(filename, center, bins=100)¶ Bases:
order.oto.Orientational
asphericity of the Voronoi cell
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asphericity
(freq=1)¶ compute asphericity of the Voronoi cell
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compute_vc
(points)¶ compute the Voronoi cell
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polyhedron
(coords, j, L)¶ find the polyhedron for center molecule
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wrap_box
(c_coord, coords, L)¶ wrap the simulation box
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order.lsi module¶
order.oto module¶
Orientational Tetrahedral Order q¶
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class
order.oto.
Orientational
(trajectory, center, bins=100)¶ Bases:
object
orientational tetrahedral order parameter
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four_neighbors
(coords, L)¶ compute four nearest water oxygen neighbors
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orientational_param
(freq=1)¶ compute orientational order parameter
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out_put
(taskname='OTO', param_name='Q')¶ output raw data and distribution
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order.plot module¶
order.tto module¶
Translational Tetrahedral Order Sk¶
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class
order.tto.
Translational
(filename, center, bins=100)¶ Bases:
order.oto.Orientational
translational tetrahedral order parameter
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translational_param
(freq=1)¶ compute translational order parameter
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order.util module¶
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order.util.
cos_angle
(v1, v2)¶ compute the cos angle of two giving vectors
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order.util.
output_end
(t_start, t_end)¶ print total running time
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order.util.
output_system_info
(filename, n_atoms, n_frames)¶ print system information
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order.util.
output_task
(name, freq, bins, center)¶ print task information
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order.util.
output_welcome
()¶ print welcome information
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order.util.
pbc
(dx, dy, dz, L)¶ periodic boundary conditions