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cu-constraint-space_constraint.rst

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Space constraint

Bounce back condition

.. py:class:: BounceBackConstrain(all_info, group)

   The constructor of a bounce back wall object with a group of particles.

   :param AllInfo all_info: The system information.
   :param ParticleSet group: The group of charged particles.


   .. py:function:: addWall(float o_x, float o_y, float o_z, float d_x, float d_y, float d_z)

      add wall with original point(o_x, o_y, o_z) and normal direction(d_x, d_y, d_z).

   .. py:function:: addCylinder(float o_x, float o_y, float o_z, float d_x, float d_y, float d_z, float r)

      add cylinder with original point (o_x, o_y, o_z) , axis direction (d_x, d_y, d_z) and radius.

   .. py:function:: addSphere(float o_x, float o_y, float o_z, float r)

      sphere with center point(o_x, o_y, o_z) and radius.

   .. py:function:: clcearWall()

      clear the walls.

   .. py:function:: clearCylinder()

      clear the cylinders

   .. py:function:: clearSphere()

      clear the spheres.


   Example::

      bbc = gala.BounceBackConstrain(all_info, group)
      bbc.addWall(0.0, 10.0, 0.0, 0.0, 1.0, 0.0)
      bbc.addWall(0.0, -10.0, 0.0, 0.0, 1.0, 0.0)
      app.add(bbc)

LJ surface force

.. py:class:: LJConstrainForce(all_info, group, r_cut)

   The constructor of a LJ interaction surface object for a group of particles.

   :param AllInfo all_info: The system information.
   :param ParticleSet group: The group of charged particles.
   :param float r_cut: The cut-off radius.

   .. py:function:: setParams(string type, float epsilon, float sigma, float alpha)

      sets the interaction parameters of particle type for LJ surface.

   .. py:function:: addWall(float o_x, float o_y, float o_z, float d_x, float d_y, float d_z)

      adds wall with original point(o_x, o_y, o_z) and normal direction(d_x, d_y, d_z)

   .. py:function:: addCylinder(float o_x, float o_y, float o_z, float d_x, float d_y, float d_z, float r)

      adds cylinder with original point(o_x, o_y, o_z) ,axis direction(d_x, d_y, d_z), and radius.

   .. py:function:: addSphere(float o_x, float o_y, float o_z, float r)

      adds sphere with center point(o_x, o_y, o_z) and radius.

   .. py:function:: clcearWall()

      clear the walls.

   .. py:function:: clearCylinder()

      clear the cylinders

   .. py:function:: clearSphere()

      clear the spheres.

   Example::

      ljc = gala.LJConstrainForce(all_info, group, 1.0)
      ljc.addWall(0.0, 10.0, 0.0, 0.0, 1.0, 0.0)
      ljc.addWall(0.0, -10.0, 0.0, 0.0, 1.0, 0.0)
      ljc.setParams("A", 1.0, 1.0, 1.0)
      app.add(ljc)