PBC.h File Reference

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

Enumerations
enum class	PBC { NONE , P1 , P21 }
	Identifies the periodic boundary condition used by apoCHARMM. 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 the periodic boundary condition used by apoCHARMM.

The value is stored by CharmmContext and forwarded to its associated ForceManager. P1 is the default imported from a newly constructed ForceManager.

Enumerator
NONE	Selects no periodic boundary condition.
P1	Selects conventional three-dimensional translational periodicity.
P21	Selects the P2_1 screw-symmetry periodic boundary condition.