Class to store the system's boundary conditions. More...

Collaboration diagram for colvarmodule::system_boundary_conditions:

Public Types
enum class	types { non_periodic , mixed , pbc_orthogonal , pbc_triclinic , unsupported }
	Type of boundary conditions defined for the current computation. More...

Public Member Functions
COLVARS_HOST_DEVICE	system_boundary_conditions ()
	Default constructor.

	system_boundary_conditions (system_boundary_conditions const &)=default
	Copy constructor.

COLVARS_HOST_DEVICE types	type () const
	Type of boundary conditions in the current computation.

COLVARS_HOST_DEVICE void	set_type (types t)
	Set the type of boundary explicitly.

COLVARS_HOST_DEVICE cvm::rvector	position_distance (cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const
	Compute the distance between two positions.

COLVARS_HOST_DEVICE cvm::rvector	get_triclinic_shift (cvm::rvector const &diff) const
	Compute a shift vector that accounts for tilt factors up to 0.5.

COLVARS_HOST_DEVICE void	reset ()
	Reset to defaults (non-periodic)

COLVARS_HOST_DEVICE void	set_boundaries (bool periodic_x_in, bool periodic_y_in, bool periodic_z_in, cvm::rvector const &A, cvm::rvector const &B, cvm::rvector const &C)
	Set from explicit boundary configuration.

Protected Attributes
types	type_ = types::non_periodic
	Type of boundary conditions in the current computation.

cvm::rvector	unit_cell_x
	Bravais lattice vectors.

cvm::rvector	unit_cell_y

cvm::rvector	unit_cell_z

cvm::rvector	reciprocal_cell_x
	Reciprocal lattice vectors.

cvm::rvector	reciprocal_cell_y

cvm::rvector	reciprocal_cell_z

bool	periodic_x = false
	Periodic flags in each dimension.

bool	periodic_y = false

bool	periodic_z = false

Detailed Description

Class to store the system's boundary conditions.

Member Enumeration Documentation

strong

Type of boundary conditions defined for the current computation.

Enumerator
mixed	All three dimensions are non-periodic.
pbc_orthogonal	Some dimensions are periodic, but others are not.
pbc_triclinic	All three dimensions are periodic, lattice vectors are orthogonal.
unsupported	All three dimensions are periodic, lattice vectors are not orthogonal. Unsupported boundary conditions

The documentation for this class was generated from the following file: