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Unit Cell and Space Group

SpaceGroup

Details
Type:         ffx.crystal.SpaceGroup
Default:      P1
Definition:   This property defines the crystal space group used during structural manipulations and force field calculations.

a-axis

Details
  Type:         Double
  Default:      None
  Definition:   Sets the value of the a-axis length for a crystal unit cell, or, equivalently,
the X-axis length for a periodic box (Angstroms).

alpha

Details
  Type:         Double
  Default:      90.0
  Definition:   Sets the value of the α-angle of a crystal unit cell, i.e.,
the angle between the b-axis and c-axis of a unit cell, or, equivalently,
the angle between the Y-axis and Z-axis of a periodic box.

b-axis

Details
  Type:         Double
  Default:      A-Axis
  Definition:   Sets the value of the b-axis length for a crystal unit cell, or, equivalently,
the Y-axis length for a periodic box (Angstroms).

beta

Details
  Type:         Double
  Default:      Alpha
  Definition:   Sets the value of the β-angle of a crystal unit cell, i.e.,
the angle between the a-axis and c-axis of a unit cell, or, equivalently,
the angle between the X-axis and Z-axis of a periodic box.

c-axis

Details
  Type:         Double
  Default:      A-Axis
  Definition:   Sets the value of the c-axis length for a crystal unit cell, or, equivalently,
the Z-axis length for a periodic box (Angstroms).

gamma

Details
  Type:         Double
  Default:      Alpha
  Definition:   Sets the value of the γ-angle of a crystal unit cell, i.e.,
the angle between the a-axis and b-axis of a unit cell, or, equivalently,
the angle between the X-axis and Y-axis of a periodic box.