Box¶

class hgana.box.Box(size)¶

This class creates a hypothetical simulation box, to which molecules are added. Interaction of molecules are defined using an interaction matrix.

Parameters:	size : integer Number of cells

Public Methods

add_mol(num[, is_move, name, struct]) Add a molecule to the system.

Setter Methods

`set_im`(im)	Set interaction matrix.
`set_interaction`(mol_a, mol_b, val)	Add interaction parameter between two molecules.

Getter Methods

`get_cells`()	Return the number of cells.
`get_im`()	Return the interaction matrix.
`get_interaction`(mol_a, mol_b)	Return the interaction parameter between to molecules.
`get_mols`()	Return the molecule dictionary.
`get_name`(idx)	Return the molecule name.
`get_num`(idx)	Return the molecule number.
`get_size`()	Return the lattice size.
`get_struct`(idx)	Return the molecule structure file link.