Enums.h File Reference

Declares public enumeration types used by the apoCHARMM C ABI. More...

Typedefs
typedef enum apo_pbc	apo_pbc
	Identifies the periodic boundary condition used by the C ABI.
typedef enum apo_crystal_type	apo_crystal_type
	Selects the C ABI crystal symmetry for Langevin-piston propagation.

Enumerations
enum	apo_pbc { APO_PBC_NONE = 0 , APO_PBC_P1 = 1 , APO_PBC_P21 = 2 }
	Identifies the periodic boundary condition used by the C ABI. More...
enum	apo_crystal_type { APO_CRYSTAL_TYPE_NONE = 0 , APO_CRYSTAL_TYPE_CUBIC = 1 , APO_CRYSTAL_TYPE_TETRAGONAL = 2 , APO_CRYSTAL_TYPE_ORTHORHOMBIC = 3 }
	Selects the C ABI crystal symmetry for Langevin-piston propagation. More...

Detailed Description

Declares public enumeration types used by the apoCHARMM C ABI.

Typedef Documentation

apo_crystal_type

typedef enum apo_crystal_type apo_crystal_type

Selects the C ABI crystal symmetry for Langevin-piston propagation.

The values map directly to the native CRYSTAL enum. The piston setter accepts APO_CRYSTAL_TYPE_CUBIC, APO_CRYSTAL_TYPE_TETRAGONAL, and APO_CRYSTAL_TYPE_ORTHORHOMBIC. APO_CRYSTAL_TYPE_NONE represents the initial unconfigured state and is rejected as a setter input.

See also

apo_cuda_langevin_piston_integrator_set_crystal_type

apo_pbc

typedef enum apo_pbc apo_pbc

Identifies the periodic boundary condition used by the C ABI.

The values map one-to-one to the native PBC enumeration.

Enumeration Type Documentation

apo_crystal_type

enum apo_crystal_type

Selects the C ABI crystal symmetry for Langevin-piston propagation.

The values map directly to the native CRYSTAL enum. The piston setter accepts APO_CRYSTAL_TYPE_CUBIC, APO_CRYSTAL_TYPE_TETRAGONAL, and APO_CRYSTAL_TYPE_ORTHORHOMBIC. APO_CRYSTAL_TYPE_NONE represents the initial unconfigured state and is rejected as a setter input.

See also

apo_cuda_langevin_piston_integrator_set_crystal_type

Enumerator
APO_CRYSTAL_TYPE_NONE	Represents no configured piston degree of freedom.
APO_CRYSTAL_TYPE_CUBIC	Selects one isotropic X/Y/Z piston degree of freedom.
APO_CRYSTAL_TYPE_TETRAGONAL	Selects coupled X/Y and independent Z piston degrees of freedom.
APO_CRYSTAL_TYPE_ORTHORHOMBIC	Selects independent X, Y, and Z piston degrees of freedom.

apo_pbc

enum apo_pbc

Identifies the periodic boundary condition used by the C ABI.

The values map one-to-one to the native PBC enumeration.

Enumerator
APO_PBC_NONE	Selects no periodic boundary condition.
APO_PBC_P1	Selects conventional three-dimensional translational periodicity.
APO_PBC_P21	Selects the P2_1 screw-symmetry periodic boundary condition.