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Merge pull request #4 from chrisjonesBSU/doc/strings
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add doc strings to Systems
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chrisjonesBSU authored Mar 29, 2023
2 parents daa6e65 + 6316edf commit eb82a0e
Showing 1 changed file with 22 additions and 0 deletions.
22 changes: 22 additions & 0 deletions hoomd_polymers/systems.py
Original file line number Diff line number Diff line change
Expand Up @@ -211,6 +211,14 @@ def _calculate_L(self, fixed_L=None):


class Pack(System):
"""Uses PACKMOL via mbuild.packing.fill_box.
The box used for packing is expanded to allow PACKMOL to place all of the molecules.
Parameters
----------
packing_expand_factor : int; optional, default 5
"""
def __init__(
self,
molecule,
Expand Down Expand Up @@ -240,6 +248,20 @@ def _build(self):


class Lattice(System):
"""Places the molecules in a lattice configuration.
Assumes two molecules per unit cell.
Parameters
----------
x : float; required
The distance (nm) between lattice points in the x direction.
y : float; required
The distance (nm) between lattice points in the y direction.
n : int; required
The number of times to repeat the unit cell in x and y
lattice_vector : array-like
The vector between points in the unit cell
"""
def __init__(
self,
molecule,
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