BoxShape

BoxShape

Section Mesh::Simulation Box
Type integer

This variable decides the shape of the simulation box. The default is minimum for finite systems and parallelepiped for periodic systems. Note that some incompatibilities apply:

• Spherical or minimum mesh is not allowed for periodic systems.
• Cylindrical mesh is not allowed for systems that are periodic in more than one dimension.
• box_image is only allowed in 2D.

• sphere:
  The simulation box will be a sphere of radius Radius. (In 2D, this is a circle.)
  
• cylinder:
  The simulation box will be a cylinder with radius Radius and height (in the x-direction) of 2 Xlength.
  
• minimum:
  The simulation box will be constructed by adding spheres created around each atom (or user-defined potential), of radius Radius.
  
• parallelepiped:
  The simulation box will be a parallelepiped whose dimensions are taken from the variable Lsize.
  
• box_image:
  The simulation box will be defined through an image, specified with BoxShapeImage. White (RGB = 255,255,255) means that the point is contained in the simulation box, while any other color means that the point is out. The image will be scaled to fit Lsize, while its resolution will define the default Spacing. The actual box may be slightly larger than Lsize to ensure one grid point = one pixel for default Spacing.
  
• box_cgal:
  The simulation box will be defined by a file read using the CGAL library. The file name needs to be specified with BoxCgalFile. Lsize needs to be large enough to contain the shape defined in the file.
  
• user_defined:
  The shape of the simulation box will be read from the variable BoxShapeUsDef.
  

 call parse_variable(namespace, 'BoxShape', default_boxshape, box_shape)