fresult.h File Reference

Force result container class. More...

#include "force/fparam.h"

Go to the source code of this file.

Classes
struct	ForceResult_t
	Holds the arrays for computed forces and energies. More...
Typedefs
typedef ForceResult_t	ForceResult
	Holds the arrays for computed forces and energies.
Enumerations
enum	ForceResultFlags_t {   FORCE_RESULT_F_BOND = 0x0001, FORCE_RESULT_F_ANGLE = 0x0002, FORCE_RESULT_F_DIHED = 0x0004, FORCE_RESULT_F_IMPR = 0x0008,   FORCE_RESULT_F_ELEC = 0x0010, FORCE_RESULT_F_VDW = 0x0020, FORCE_RESULT_F_BRES = 0x0040, FORCE_RESULT_E_BOND = 0x0100,   FORCE_RESULT_E_ANGLE = 0x0200, FORCE_RESULT_E_DIHED = 0x0400, FORCE_RESULT_E_IMPR = 0x0800, FORCE_RESULT_E_ELEC = 0x1000,   FORCE_RESULT_E_VDW = 0x2000, FORCE_RESULT_E_BRES = 0x4000, FORCE_RESULT_E_EPOT = 0x8000, FORCE_RESULT_ALL_F = 0x007f,   FORCE_RESULT_ALL_E = 0xff00, FORCE_RESULT_ALL = FORCE_RESULT_ALL_F | FORCE_RESULT_ALL_E }
Functions
ForceResult *	force_result_create (const ForceParam *fprm, int32 alloc_flags)
	Constructor.
void	force_result_destroy (ForceResult *)
	Destructor.
int	force_result_initialize (ForceResult *, const ForceParam *fprm, int32 alloc_flags)
	Alternative constructor.
void	force_result_cleanup (ForceResult *)
	Alternative destructor.

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Detailed Description

Force result container class.

Author:

David J. Hardy

Date:

2005-2006

The ForceResult_t container class holds the arrays for the computed forces and energies.

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Typedef Documentation

typedef struct ForceResult_t ForceResult

Holds the arrays for computed forces and energies. The memory buffer space is allocated by the constructor based on the bitwise ORing of ForceResultFlags_t, with the array lengths determined by topology data in ForceParam_t object. The arrays are intended to be read after each force_compute(). The memory buffer space is freed by the destructor. The computation of the potential energy reductions (ForceResult_t::u_total and other potential energies) and the total atomic forces ForceResult_t::f_total are determined by the value of ForceParam_t::forcetypes. The separated force arrays and interaction energy arrays are filled during computation of ForceResult_t::f_total.

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Enumeration Type Documentation

enum ForceResultFlags_t

Enumeration values: FORCE_RESULT_F_BOND  Flag for bond forces array. FORCE_RESULT_F_ANGLE  Flag for angle forces array. FORCE_RESULT_F_DIHED  Flag for dihedral forces array. FORCE_RESULT_F_IMPR  Flag for improper forces array. FORCE_RESULT_F_ELEC  Flag for electrostatic forces array. FORCE_RESULT_F_VDW  Flag for van der Waals forces array. FORCE_RESULT_F_BRES  Flag for boundary restraint forces array. FORCE_RESULT_E_BOND  Flag for bond interaction energies array. FORCE_RESULT_E_ANGLE  Flag for angle interaction energies array. FORCE_RESULT_E_DIHED  Flag for dihedral interaction energies array. FORCE_RESULT_E_IMPR  Flag for improper interaction energies array. FORCE_RESULT_E_ELEC  Flag for electrostatic interaction energies array. FORCE_RESULT_E_VDW  Flag for van der Waals interaction energies array. FORCE_RESULT_E_BRES  Flag for boundary restraint interaction energies array. FORCE_RESULT_E_EPOT  Flag for electrostatic potentials array.

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Function Documentation

void force_result_cleanup (  ForceResult *   )

Alternative destructor. Use this to destroy a preallocated ForceResult_t object. Frees internal memory buffer arrays.

ForceResult* force_result_create (  const ForceParam *  fprm, int32  alloc_flags )

Constructor. Parameters: [in]  fprm  Array lengths provided by topology data. [in]  alloc_flags  Flags tell which arrays to allocate. Creates dynamically allocated ForceResult_t container object that holds the arrays for the computed forces and energies. The memory buffer space is allocated based on the value of alloc_flags, set by bitwise ORing of ForceResultFlags_t, with the array lengths determined by topology data in ForceParam_t object. Returns: Pointer to ForceResult_t object or NULL if memory allocation fails.

void force_result_destroy (  ForceResult *   )

Destructor. Frees memory buffer arrays and destroys the dynamically allocated ForceResult_t object. Call when finished using object.

int force_result_initialize (  ForceResult *  , const ForceParam *  fprm, int32  alloc_flags )

Alternative constructor. Parameters: [in]  fprm  Array lengths provided by topology data. [in]  alloc_flags  Flags tell which arrays to allocate. Use this to construct a preallocated ForceResult_t object. The internal memory buffer space is allocated based on the value of alloc_flags, set by bitwise ORing of ForceResultFlags_t, with the array lengths determined by topology data in ForceParam_t object. Returns: 0 for success or FORCE_FAIL on failure.

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