PBC.h File Reference

Declares apoCHARMM periodic-boundary and crystal identifiers. More...

Enumerations
enum class	PBC { UNSET = 0 , P1 = 1 , P21 = 2 }
	Identifies a periodic-boundary configuration value. More...
enum class	CRYSTAL { NONE , CUBIC , TETRAGONAL , ORTHORHOMBIC }
	Selects the crystal symmetry used by the Langevin-piston integrator. More...

Detailed Description

Declares apoCHARMM periodic-boundary and crystal identifiers.

Enumeration Type Documentation

CRYSTAL

enum class CRYSTAL

strong

Selects the crystal symmetry used by the Langevin-piston integrator.

The selected symmetry determines the number and ordering of active piston degrees of freedom. CudaLangevinPistonIntegrator accepts only CUBIC, TETRAGONAL, and ORTHORHOMBIC; NONE represents an unconfigured state.

See also

cuda_integrators

Enumerator
NONE	Represents an unconfigured crystal with no piston degree of freedom.
CUBIC	Couples X, Y, and Z to one isotropic piston degree of freedom.
TETRAGONAL	Couples X and Y and assigns Z a second piston degree of freedom.
ORTHORHOMBIC	Assigns independent piston degrees of freedom to X, Y, and Z.

PBC

enum class PBC

strong

Identifies a periodic-boundary configuration value.

UNSET is an invalid, non-runnable sentinel. It does not select an aperiodic system. The public periodic-boundary setters accept only P1 and P21. P1 is the default imported from a newly constructed ForceManager.

Enumerator
UNSET	Represents an unconfigured, non-runnable periodic-boundary state.
P1	Selects conventional three-dimensional translational periodicity.
P21	Selects the P2_1 screw-symmetry periodic boundary condition.