defn.h File Reference

Definitions for force class. More...

Go to the source code of this file.

Classes
struct	ForceCell_t
struct	ForcePairlist_t
struct	ForceVdwparam_t
struct	ForceBucksafe_t
struct	Force_t
	Definition of Force_t object. More...
Defines
#define	FORCE_SHELLMAX   3
#define	FORCE_NBRLISTLEN   ( (2*FORCE_SHELLMAX + 1)*(2*FORCE_SHELLMAX + 1)*(2*FORCE_SHELLMAX + 1) )
Typedefs
typedef ForceCell_t	ForceCell
typedef ForcePairlist_t	ForcePairlist
typedef ForceVdwparam_t	ForceVdwparam
typedef ForceBucksafe_t	ForceBucksafe
Enumerations
enum	ForceBoundary_t {   FORCE_NONPERIODIC = 0x000, FORCE_X_PERIODIC = 0x001, FORCE_Y_PERIODIC = 0x002, FORCE_Z_PERIODIC = 0x004,   FORCE_PERIODIC = (FORCE_X_PERIODIC | FORCE_Y_PERIODIC | FORCE_Z_PERIODIC) }
enum	ForceIndex_t {   FORCE_INDEX_ASET = 0x001, FORCE_INDEX_BSET = 0x002, FORCE_INDEX_BOND = 0x004, FORCE_INDEX_ANGLE = 0x008,   FORCE_INDEX_DIHED = 0x010, FORCE_INDEX_IMPR = 0x020, FORCE_INDEX_BRES = 0x040, FORCE_INDEX_TOTAL = 0x080 }
enum	ForceVirial_t {   FORCE_VIRIAL_XX = 0, FORCE_VIRIAL_XY, FORCE_VIRIAL_XZ, FORCE_VIRIAL_YX,   FORCE_VIRIAL_YY, FORCE_VIRIAL_YZ, FORCE_VIRIAL_ZX, FORCE_VIRIAL_ZY,   FORCE_VIRIAL_ZZ }

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Detailed Description

Definitions for force class.

Author:

David J. Hardy

Date:

2004-2006

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Enumeration Type Documentation

enum ForceBoundary_t

Enumeration values: FORCE_NONPERIODIC  indicates system is nonperiodic FORCE_X_PERIODIC  periodic in (transformed) x-direction FORCE_Y_PERIODIC  periodic in (transformed) y-direction FORCE_Z_PERIODIC  periodic in (transformed) z-direction FORCE_PERIODIC  indicates system is fully periodic

enum ForceIndex_t

Enumeration values: FORCE_INDEX_ASET  atom is involved in set A computation FORCE_INDEX_BSET  atom is involved in set B computation FORCE_INDEX_BOND  atom is involved in bond computation, bond index array is allocated FORCE_INDEX_ANGLE  atom is involved in angle computation, angle index array is allocated FORCE_INDEX_DIHED  atom is involved in dihedral computation, dihedral index array is allocated FORCE_INDEX_IMPR  atom is involved in improper computation, improper index array is allocated FORCE_INDEX_BRES  atom is involved in bres computation FORCE_INDEX_TOTAL  total index array is allocated

enum ForceVirial_t

Enumeration values: FORCE_VIRIAL_XX  index into virial array FORCE_VIRIAL_XY  index into virial array FORCE_VIRIAL_XZ  index into virial array FORCE_VIRIAL_YX  index into virial array FORCE_VIRIAL_YY  index into virial array FORCE_VIRIAL_YZ  index into virial array FORCE_VIRIAL_ZX  index into virial array FORCE_VIRIAL_ZY  index into virial array FORCE_VIRIAL_ZZ  index into virial array

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