#include "tf_port_c.h"
#include "tfCParticle.h"
#include "tfCPotential.h"

Include dependency graph for tfCBond.h:

This graph shows which files directly or indirectly include this file:

Data Structures
struct	tfBondHandleHandle
	Handle to a BondHandle instance. More...

struct	tfAngleHandleHandle
	Handle to a AngleHandle instance. More...

struct	tfDihedralHandleHandle
	Handle to a DihedralHandle instance. More...

Functions
HRESULT	tfBondHandle_init (struct tfBondHandleHandle *handle, unsigned int id)
	Construct a new bond handle from an existing bond id.

HRESULT	tfBondHandle_create (struct tfBondHandleHandle handle, struct tfPotentialHandle potential, struct tfParticleHandleHandle i, struct tfParticleHandleHandle j)
	Construct a new bond handle and underlying bond.

HRESULT	tfBondHandle_getId (struct tfBondHandleHandle handle, int id)
	Get the id. Returns -1 if the underlying bond is invalid.

HRESULT	tfBondHandle_str (struct tfBondHandleHandle handle, char str, unsigned int numChars)
	Get a summary string of the bond.

HRESULT	tfBondHandle_check (struct tfBondHandleHandle handle, bool flag)
	Check the validity of the handle.

HRESULT	tfBondHandle_destroy (struct tfBondHandleHandle *handle)
	Destroy the bond.

HRESULT	tfBondHandle_decays (struct tfBondHandleHandle handle, bool flag)
	Tests whether this bond decays.

HRESULT	tfBondHandle_hasPartId (struct tfBondHandleHandle handle, int pid, bool result)
	Test whether the bond has an id.

HRESULT	tfBondHandle_hasPart (struct tfBondHandleHandle handle, struct tfParticleHandleHandle part, bool *result)
	Test whether the bond has a particle.

HRESULT	tfBondHandle_getEnergy (struct tfBondHandleHandle handle, tfFloatP_t value)
	Get the current energy of the bond.

HRESULT	tfBondHandle_getParts (struct tfBondHandleHandle handle, int parti, int *partj)
	Get the ids of the particles of the bond.

HRESULT	tfBondHandle_getPartList (struct tfBondHandleHandle handle, struct tfParticleListHandle plist)
	Get a list of the particles of the bond.

HRESULT	tfBondHandle_getPotential (struct tfBondHandleHandle handle, struct tfPotentialHandle potential)
	Get the potential of the bond.

HRESULT	tfBondHandle_getDissociationEnergy (struct tfBondHandleHandle handle, tfFloatP_t value)
	Get the dissociation energy.

HRESULT	tfBondHandle_setDissociationEnergy (struct tfBondHandleHandle *handle, tfFloatP_t value)
	Set the dissociation energy.

HRESULT	tfBondHandle_getHalfLife (struct tfBondHandleHandle handle, tfFloatP_t value)
	Get the half life.

HRESULT	tfBondHandle_setHalfLife (struct tfBondHandleHandle *handle, tfFloatP_t value)
	Set the half life.

HRESULT	tfBondHandle_setActive (struct tfBondHandleHandle *handle, bool flag)
	Set whether a bond is active.

HRESULT	tfBondHandle_getStyle (struct tfBondHandleHandle handle, struct tfRenderingStyleHandle style)
	Get the bond style.

HRESULT	tfBondHandle_setStyle (struct tfBondHandleHandle handle, struct tfRenderingStyleHandle style)
	Set the bond style.

HRESULT	tfBondHandle_getStyleDef (struct tfRenderingStyleHandle *style)
	Get the default bond style.

HRESULT	tfBondHandle_getAge (struct tfBondHandleHandle handle, tfFloatP_t value)
	Get the age of the bond.

HRESULT	tfBondHandle_toString (struct tfBondHandleHandle handle, char str, unsigned int numChars)
	Get a JSON string representation.

HRESULT	tfBondHandle_fromString (struct tfBondHandleHandle handle, const char str)
	Create from a JSON string representation.

HRESULT	tfBondHandle_lt (struct tfBondHandleHandle lhs, struct tfBondHandleHandle rhs, bool *result)

HRESULT	tfBondHandle_gt (struct tfBondHandleHandle lhs, struct tfBondHandleHandle rhs, bool *result)

HRESULT	tfBondHandle_le (struct tfBondHandleHandle lhs, struct tfBondHandleHandle rhs, bool *result)

HRESULT	tfBondHandle_ge (struct tfBondHandleHandle lhs, struct tfBondHandleHandle rhs, bool *result)

HRESULT	tfBondHandle_eq (struct tfBondHandleHandle lhs, struct tfBondHandleHandle rhs, bool *result)

HRESULT	tfBondHandle_ne (struct tfBondHandleHandle lhs, struct tfBondHandleHandle rhs, bool *result)

HRESULT	tfAngleHandle_init (struct tfAngleHandleHandle *handle, unsigned int id)
	Construct a new angle handle from an existing angle id.

HRESULT	tfAngleHandle_create (struct tfAngleHandleHandle handle, struct tfPotentialHandle potential, struct tfParticleHandleHandle i, struct tfParticleHandleHandle j, struct tfParticleHandleHandle *k)
	Construct a new angle handle and underlying angle.

HRESULT	tfAngleHandle_str (struct tfAngleHandleHandle handle, char str, unsigned int numChars)
	Get a summary string of the angle.

HRESULT	tfAngleHandle_check (struct tfAngleHandleHandle handle, bool flag)
	Check the validity of the handle.

HRESULT	tfAngleHandle_destroy (struct tfAngleHandleHandle *handle)
	Destroy the angle.

HRESULT	tfAngleHandle_decays (struct tfAngleHandleHandle handle, bool flag)
	Tests whether this angle decays.

HRESULT	tfAngleHandle_hasPartId (struct tfAngleHandleHandle handle, int pid, bool result)
	Test whether the bond has an id.

HRESULT	tfAngleHandle_hasPart (struct tfAngleHandleHandle handle, struct tfParticleHandleHandle part, bool *result)
	Test whether the bond has a particle.

HRESULT	tfAngleHandle_getEnergy (struct tfAngleHandleHandle handle, tfFloatP_t value)
	Get the current energy of the angle.

HRESULT	tfAngleHandle_getParts (struct tfAngleHandleHandle handle, int parti, int *partj)
	Get the ids of the particles of the angle.

HRESULT	tfAngleHandle_getPartList (struct tfAngleHandleHandle handle, struct tfParticleListHandle plist)
	Get a list of the particles of the angle.

HRESULT	tfAngleHandle_getPotential (struct tfAngleHandleHandle handle, struct tfPotentialHandle potential)
	Get the potential of the angle.

HRESULT	tfAngleHandle_getDissociationEnergy (struct tfAngleHandleHandle handle, tfFloatP_t value)
	Get the dissociation energy.

HRESULT	tfAngleHandle_setDissociationEnergy (struct tfAngleHandleHandle *handle, tfFloatP_t value)
	Set the dissociation energy.

HRESULT	tfAngleHandle_getHalfLife (struct tfAngleHandleHandle handle, tfFloatP_t value)
	Get the half life.

HRESULT	tfAngleHandle_setHalfLife (struct tfAngleHandleHandle *handle, tfFloatP_t value)
	Set the half life.

HRESULT	tfAngleHandle_setActive (struct tfAngleHandleHandle *handle, bool flag)
	Set whether a angle is active.

HRESULT	tfAngleHandle_getStyle (struct tfAngleHandleHandle handle, struct tfRenderingStyleHandle style)
	Get the angle style.

HRESULT	tfAngleHandle_setStyle (struct tfAngleHandleHandle handle, struct tfRenderingStyleHandle style)
	Set the angle style.

HRESULT	tfAngleHandle_getStyleDef (struct tfRenderingStyleHandle *style)
	Get the angle style.

HRESULT	tfAngleHandle_getAge (struct tfAngleHandleHandle handle, tfFloatP_t value)
	Get the age of the angle.

HRESULT	tfAngleHandle_toString (struct tfAngleHandleHandle handle, char str, unsigned int numChars)
	Get a JSON string representation.

HRESULT	tfAngleHandle_fromString (struct tfAngleHandleHandle handle, const char str)
	Create from a JSON string representation.

HRESULT	tfAngleHandle_lt (struct tfAngleHandleHandle lhs, struct tfAngleHandleHandle rhs, bool *result)

HRESULT	tfAngleHandle_gt (struct tfAngleHandleHandle lhs, struct tfAngleHandleHandle rhs, bool *result)

HRESULT	tfAngleHandle_le (struct tfAngleHandleHandle lhs, struct tfAngleHandleHandle rhs, bool *result)

HRESULT	tfAngleHandle_ge (struct tfAngleHandleHandle lhs, struct tfAngleHandleHandle rhs, bool *result)

HRESULT	tfAngleHandle_eq (struct tfAngleHandleHandle lhs, struct tfAngleHandleHandle rhs, bool *result)

HRESULT	tfAngleHandle_ne (struct tfAngleHandleHandle lhs, struct tfAngleHandleHandle rhs, bool *result)

HRESULT	tfDihedralHandle_init (struct tfDihedralHandleHandle *handle, unsigned int id)
	Construct a new dihedral handle from an existing dihedral id.

HRESULT	tfDihedralHandle_create (struct tfDihedralHandleHandle handle, struct tfPotentialHandle potential, struct tfParticleHandleHandle i, struct tfParticleHandleHandle j, struct tfParticleHandleHandle k, struct tfParticleHandleHandle l)
	Construct a new dihedral handle and underlying dihedral.

HRESULT	tfDihedralHandle_str (struct tfDihedralHandleHandle handle, char str, unsigned int numChars)
	Get a summary string of the dihedral.

HRESULT	tfDihedralHandle_check (struct tfDihedralHandleHandle handle, bool flag)
	Check the validity of the handle.

HRESULT	tfDihedralHandle_destroy (struct tfDihedralHandleHandle *handle)
	Destroy the angle.

HRESULT	tfDihedralHandle_decays (struct tfDihedralHandleHandle handle, bool flag)
	Tests whether this dihedral decays.

HRESULT	tfDihedralHandle_hasPartId (struct tfDihedralHandleHandle handle, int pid, bool result)
	Test whether the bond has an id.

HRESULT	tfDihedralHandle_hasPart (struct tfDihedralHandleHandle handle, struct tfParticleHandleHandle part, bool *result)
	Test whether the bond has a particle.

HRESULT	tfDihedralHandle_getEnergy (struct tfDihedralHandleHandle handle, tfFloatP_t value)
	Get the current energy of the dihedral.

HRESULT	tfDihedralHandle_getParts (struct tfDihedralHandleHandle handle, int parti, int *partj)
	Get the ids of the particles of the dihedral.

HRESULT	tfDihedralHandle_getPartList (struct tfDihedralHandleHandle handle, struct tfParticleListHandle plist)
	Get a list of the particles of the dihedral.

HRESULT	tfDihedralHandle_getPotential (struct tfDihedralHandleHandle handle, struct tfPotentialHandle potential)
	Get the potential of the dihedral.

HRESULT	tfDihedralHandle_getDissociationEnergy (struct tfDihedralHandleHandle handle, tfFloatP_t value)
	Get the dissociation energy.

HRESULT	tfDihedralHandle_setDissociationEnergy (struct tfDihedralHandleHandle *handle, tfFloatP_t value)
	Set the dissociation energy.

HRESULT	tfDihedralHandle_getHalfLife (struct tfDihedralHandleHandle handle, tfFloatP_t value)
	Get the half life.

HRESULT	tfDihedralHandle_setHalfLife (struct tfDihedralHandleHandle *handle, tfFloatP_t value)
	Set the half life.

HRESULT	tfDihedralHandle_setActive (struct tfDihedralHandleHandle *handle, bool flag)
	Set whether a dihedral is active.

HRESULT	tfDihedralHandle_getStyle (struct tfDihedralHandleHandle handle, struct tfRenderingStyleHandle style)
	Get the dihedral style.

HRESULT	tfDihedralHandle_setStyle (struct tfDihedralHandleHandle handle, struct tfRenderingStyleHandle style)
	Set the dihedral style.

HRESULT	tfDihedralHandle_getStyleDef (struct tfRenderingStyleHandle *style)
	Get the dihedral style.

HRESULT	tfDihedralHandle_getAge (struct tfDihedralHandleHandle handle, tfFloatP_t value)
	Get the age of the dihedral.

HRESULT	tfDihedralHandle_toString (struct tfDihedralHandleHandle handle, char str, unsigned int numChars)
	Get a JSON string representation.

HRESULT	tfDihedralHandle_fromString (struct tfDihedralHandleHandle handle, const char str)
	Create from a JSON string representation.

HRESULT	tfDihedralHandle_lt (struct tfDihedralHandleHandle lhs, struct tfDihedralHandleHandle rhs, bool *result)

HRESULT	tfDihedralHandle_gt (struct tfDihedralHandleHandle lhs, struct tfDihedralHandleHandle rhs, bool *result)

HRESULT	tfDihedralHandle_le (struct tfDihedralHandleHandle lhs, struct tfDihedralHandleHandle rhs, bool *result)

HRESULT	tfDihedralHandle_ge (struct tfDihedralHandleHandle lhs, struct tfDihedralHandleHandle rhs, bool *result)

HRESULT	tfDihedralHandle_eq (struct tfDihedralHandleHandle lhs, struct tfDihedralHandleHandle rhs, bool *result)

HRESULT	tfDihedralHandle_ne (struct tfDihedralHandleHandle lhs, struct tfDihedralHandleHandle rhs, bool *result)

HRESULT	tfBondHandle_getAll (struct tfBondHandleHandle *handles, unsigned int numBonds)
	Gets all bonds in the universe.

HRESULT	tfBond_pairwise (struct tfPotentialHandle pot, struct tfParticleListHandle parts, tfFloatP_t cutoff, struct tfParticleTypeHandle ppairsA, struct tfParticleTypeHandle ppairsB, unsigned int numTypePairs, tfFloatP_t half_life, tfFloatP_t bond_energy, struct tfBondHandleHandle *bonds, unsigned int numBonds)
	Apply bonds to a list of particles.

HRESULT	tfBond_getIdsForParticle (unsigned int pid, unsigned int *bids, unsigned int numIds)
	Find all the bonds that interact with the given particle id.

HRESULT	tfBond_destroyAll ()
	Deletes all bonds in the universe.

HRESULT	tfAngleHandle_getAll (struct tfAngleHandleHandle *handles, unsigned int numBonds)
	Gets all bonds in the universe.

HRESULT	tfAngle_getIdsForParticle (unsigned int pid, unsigned int *bids, unsigned int numIds)
	Find all the bonds that interact with the given particle id.

HRESULT	tfAngle_destroyAll ()
	Deletes all bonds in the universe.

HRESULT	tfDihedralHandle_getAll (struct tfDihedralHandleHandle *handles, unsigned int numBonds)
	Gets all bonds in the universe.

HRESULT	tfDihedral_getIdsForParticle (unsigned int pid, unsigned int *bids, unsigned int numIds)
	Find all the bonds that interact with the given particle id.

HRESULT	tfDihedral_destroyAll ()
	Deletes all bonds in the universe.

Function Documentation

◆ tfAngle_destroyAll()

HRESULT tfAngle_destroyAll ( )

Deletes all bonds in the universe.

Automatically updates when running on a CUDA device.

Returns: S_OK on success

◆ tfAngle_getIdsForParticle()

HRESULT tfAngle_getIdsForParticle	(	unsigned int	pid,
		unsigned int **	bids,
		unsigned int *	numIds )

Find all the bonds that interact with the given particle id.

Parameters

pid	particle id
bids	bond ids
numIds	number of bonds

Returns: S_OK on success

◆ tfAngleHandle_check()

HRESULT tfAngleHandle_check	(	struct tfAngleHandleHandle *	handle,
		bool *	flag )

Check the validity of the handle.

Parameters

handle	populated handle
flag	true if OK

Returns: S_OK on success

◆ tfAngleHandle_create()

HRESULT tfAngleHandle_create	(	struct tfAngleHandleHandle *	handle,
		struct tfPotentialHandle *	potential,
		struct tfParticleHandleHandle *	i,
		struct tfParticleHandleHandle *	j,
		struct tfParticleHandleHandle *	k )

Construct a new angle handle and underlying angle.

Parameters

handle	handle to populate
potential	angle potential
i	ith particle
j	jth particle
k	kth particle

Returns: S_OK on success

◆ tfAngleHandle_decays()

HRESULT tfAngleHandle_decays	(	struct tfAngleHandleHandle *	handle,
		bool *	flag )

Tests whether this angle decays.

Parameters

handle	populated handle
flag	true when the angle should decay

Returns: S_OK on success

◆ tfAngleHandle_destroy()

HRESULT tfAngleHandle_destroy ( struct tfAngleHandleHandle * handle )

Destroy the angle.

Returns: S_OK on success

◆ tfAngleHandle_eq()

HRESULT tfAngleHandle_eq	(	struct tfAngleHandleHandle *	lhs,
		struct tfAngleHandleHandle *	rhs,
		bool *	result )

Test whether lhs == rhs

◆ tfAngleHandle_fromString()

HRESULT tfAngleHandle_fromString	(	struct tfAngleHandleHandle *	handle,
		const char *	str )

Create from a JSON string representation.

Returns: S_OK on success

◆ tfAngleHandle_ge()

HRESULT tfAngleHandle_ge	(	struct tfAngleHandleHandle *	lhs,
		struct tfAngleHandleHandle *	rhs,
		bool *	result )

Test whether lhs >= rhs

◆ tfAngleHandle_getAge()

HRESULT tfAngleHandle_getAge	(	struct tfAngleHandleHandle *	handle,
		tfFloatP_t *	value )

Get the age of the angle.

Parameters

handle	populated handle
value	angle age

Returns: S_OK on success

◆ tfAngleHandle_getAll()

HRESULT tfAngleHandle_getAll	(	struct tfAngleHandleHandle **	handles,
		unsigned int *	numBonds )

Gets all bonds in the universe.

Parameters

handles
numBonds	number of bonds

Returns: S_OK on success

◆ tfAngleHandle_getDissociationEnergy()

HRESULT tfAngleHandle_getDissociationEnergy	(	struct tfAngleHandleHandle *	handle,
		tfFloatP_t *	value )

Get the dissociation energy.

Parameters

handle	populated handle
value	dissociation energy; -1 if not defined

Returns: S_OK on success

◆ tfAngleHandle_getEnergy()

HRESULT tfAngleHandle_getEnergy	(	struct tfAngleHandleHandle *	handle,
		tfFloatP_t *	value )

Get the current energy of the angle.

Parameters

handle	populated handle
value	current energy

Returns: S_OK on success

◆ tfAngleHandle_getHalfLife()

HRESULT tfAngleHandle_getHalfLife	(	struct tfAngleHandleHandle *	handle,
		tfFloatP_t *	value )

Get the half life.

Parameters

handle	populated handle
value	half life; -1 if not defined

Returns: S_OK on success

◆ tfAngleHandle_getPartList()

HRESULT tfAngleHandle_getPartList	(	struct tfAngleHandleHandle *	handle,
		struct tfParticleListHandle *	plist )

Get a list of the particles of the angle.

Parameters

handle	populated handle
plist	handle to populate

Returns: S_OK on success

◆ tfAngleHandle_getParts()

HRESULT tfAngleHandle_getParts	(	struct tfAngleHandleHandle *	handle,
		int *	parti,
		int *	partj )

Get the ids of the particles of the angle.

Parameters

handle	populated handle
parti	ith particle; -1 if no particle
partj	jth particle; -1 if no particle

Returns: S_OK on success

◆ tfAngleHandle_getPotential()

HRESULT tfAngleHandle_getPotential	(	struct tfAngleHandleHandle *	handle,
		struct tfPotentialHandle *	potential )

Get the potential of the angle.

Parameters

handle	populated handle
potential	angle potential

Returns: S_OK on success

◆ tfAngleHandle_getStyle()

HRESULT tfAngleHandle_getStyle	(	struct tfAngleHandleHandle *	handle,
		struct tfRenderingStyleHandle *	style )

Get the angle style.

Parameters

handle	populated handle
style	angle style

Returns: S_OK on success

◆ tfAngleHandle_getStyleDef()

HRESULT tfAngleHandle_getStyleDef ( struct tfRenderingStyleHandle * style )

Get the angle style.

Parameters

style angle style

Returns: S_OK on success

◆ tfAngleHandle_gt()

HRESULT tfAngleHandle_gt	(	struct tfAngleHandleHandle *	lhs,
		struct tfAngleHandleHandle *	rhs,
		bool *	result )

Test whether lhs > rhs

◆ tfAngleHandle_hasPart()

HRESULT tfAngleHandle_hasPart	(	struct tfAngleHandleHandle *	handle,
		struct tfParticleHandleHandle *	part,
		bool *	result )

Test whether the bond has a particle.

Parameters

handle	populated handle
part	particle to test
result	result of test

Returns: S_OK on success

◆ tfAngleHandle_hasPartId()

HRESULT tfAngleHandle_hasPartId	(	struct tfAngleHandleHandle *	handle,
		int	pid,
		bool *	result )

Test whether the bond has an id.

Parameters

handle	populated handle
pid	id to test
result	result of test

Returns: S_OK on success

◆ tfAngleHandle_init()

HRESULT tfAngleHandle_init	(	struct tfAngleHandleHandle *	handle,
		unsigned int	id )

Construct a new angle handle from an existing angle id.

Parameters

handle	handle to populate
id	id of existing angle

Returns: S_OK on success

◆ tfAngleHandle_le()

HRESULT tfAngleHandle_le	(	struct tfAngleHandleHandle *	lhs,
		struct tfAngleHandleHandle *	rhs,
		bool *	result )

Test whether lhs <= rhs

◆ tfAngleHandle_lt()

HRESULT tfAngleHandle_lt	(	struct tfAngleHandleHandle *	lhs,
		struct tfAngleHandleHandle *	rhs,
		bool *	result )

Test whether lhs < rhs

◆ tfAngleHandle_ne()

HRESULT tfAngleHandle_ne	(	struct tfAngleHandleHandle *	lhs,
		struct tfAngleHandleHandle *	rhs,
		bool *	result )

Test whether lhs != rhs

◆ tfAngleHandle_setActive()

HRESULT tfAngleHandle_setActive	(	struct tfAngleHandleHandle *	handle,
		bool	flag )

Set whether a angle is active.

Parameters

handle	populated handle
flag	true when active

Returns: S_OK on success

◆ tfAngleHandle_setDissociationEnergy()

HRESULT tfAngleHandle_setDissociationEnergy	(	struct tfAngleHandleHandle *	handle,
		tfFloatP_t	value )

Set the dissociation energy.

Parameters

handle	populated handle
value	dissociation energy

Returns: S_OK on success

◆ tfAngleHandle_setHalfLife()

HRESULT tfAngleHandle_setHalfLife	(	struct tfAngleHandleHandle *	handle,
		tfFloatP_t	value )

Set the half life.

Parameters

handle	populated handle
value	half life

Returns: S_OK on success

◆ tfAngleHandle_setStyle()

HRESULT tfAngleHandle_setStyle	(	struct tfAngleHandleHandle *	handle,
		struct tfRenderingStyleHandle *	style )

Set the angle style.

Parameters

handle	populated handle
style	angle style

Returns: S_OK on success

◆ tfAngleHandle_str()

HRESULT tfAngleHandle_str	(	struct tfAngleHandleHandle *	handle,
		char **	str,
		unsigned int *	numChars )

Get a summary string of the angle.

Parameters

handle	populated handle
str	array to populate
numChars	number of array characters

Returns: S_OK on success

◆ tfAngleHandle_toString()

HRESULT tfAngleHandle_toString	(	struct tfAngleHandleHandle *	handle,
		char **	str,
		unsigned int *	numChars )

Get a JSON string representation.

Parameters

handle	populated handle
str	string representation
numChars	number of characters of string representation

Returns: S_OK on success

◆ tfBond_destroyAll()

HRESULT tfBond_destroyAll ( )

Deletes all bonds in the universe.

Automatically updates when running on a CUDA device.

Returns: S_OK on success

◆ tfBond_getIdsForParticle()

HRESULT tfBond_getIdsForParticle	(	unsigned int	pid,
		unsigned int **	bids,
		unsigned int *	numIds )

Find all the bonds that interact with the given particle id.

Parameters

pid	particle id
bids	bond ids
numIds	number of bonds

Returns: S_OK on success

◆ tfBond_pairwise()

HRESULT tfBond_pairwise	(	struct tfPotentialHandle *	pot,
		struct tfParticleListHandle *	parts,
		tfFloatP_t	cutoff,
		struct tfParticleTypeHandle *	ppairsA,
		struct tfParticleTypeHandle *	ppairsB,
		unsigned int	numTypePairs,
		tfFloatP_t *	half_life,
		tfFloatP_t *	bond_energy,
		struct tfBondHandleHandle **	bonds,
		unsigned int *	numBonds )

Apply bonds to a list of particles.

Parameters

pot	the potential of the created bonds
parts	list of particles
cutoff	cutoff distance of particles that are bonded
ppairsA	first elements of type pairs that are bonded
ppairsB	second elements of type pairs that are bonded
numTypePairs	number of type pairs
half_life	bond half life, optional
bond_energy	bond energy, optional
bonds	created bonds
numBonds	number of created bonds

Returns: S_OK on success

◆ tfBondHandle_check()

HRESULT tfBondHandle_check	(	struct tfBondHandleHandle *	handle,
		bool *	flag )

Check the validity of the handle.

Parameters

handle	populated handle
flag	true if OK

Returns: S_OK on success

◆ tfBondHandle_create()

HRESULT tfBondHandle_create	(	struct tfBondHandleHandle *	handle,
		struct tfPotentialHandle *	potential,
		struct tfParticleHandleHandle *	i,
		struct tfParticleHandleHandle *	j )

Construct a new bond handle and underlying bond.

Parameters

handle	handle to populate
potential	bond potential
i	ith particle
j	jth particle

Returns: S_OK on success

◆ tfBondHandle_decays()

HRESULT tfBondHandle_decays	(	struct tfBondHandleHandle *	handle,
		bool *	flag )

Tests whether this bond decays.

Parameters

handle	populated handle
flag	true when the bond should decay

Returns: S_OK on success

◆ tfBondHandle_destroy()

HRESULT tfBondHandle_destroy ( struct tfBondHandleHandle * handle )

Destroy the bond.

Parameters

handle populated handle

Returns: S_OK on success

◆ tfBondHandle_eq()

HRESULT tfBondHandle_eq	(	struct tfBondHandleHandle *	lhs,
		struct tfBondHandleHandle *	rhs,
		bool *	result )

Test whether lhs == rhs

◆ tfBondHandle_fromString()

HRESULT tfBondHandle_fromString	(	struct tfBondHandleHandle *	handle,
		const char *	str )

Create from a JSON string representation.

Returns: S_OK on success

◆ tfBondHandle_ge()

HRESULT tfBondHandle_ge	(	struct tfBondHandleHandle *	lhs,
		struct tfBondHandleHandle *	rhs,
		bool *	result )

Test whether lhs >= rhs

◆ tfBondHandle_getAge()

HRESULT tfBondHandle_getAge	(	struct tfBondHandleHandle *	handle,
		tfFloatP_t *	value )

Get the age of the bond.

Parameters

handle	populated handle
value	bond age

Returns: S_OK on success

◆ tfBondHandle_getAll()

HRESULT tfBondHandle_getAll	(	struct tfBondHandleHandle **	handles,
		unsigned int *	numBonds )

Gets all bonds in the universe.

Parameters

handles
numBonds	number of bonds

Returns: S_OK on success

◆ tfBondHandle_getDissociationEnergy()

HRESULT tfBondHandle_getDissociationEnergy	(	struct tfBondHandleHandle *	handle,
		tfFloatP_t *	value )

Get the dissociation energy.

Parameters

handle	populated handle
value	dissociation energy; -1 if not defined

Returns: S_OK on success

◆ tfBondHandle_getEnergy()

HRESULT tfBondHandle_getEnergy	(	struct tfBondHandleHandle *	handle,
		tfFloatP_t *	value )

Get the current energy of the bond.

Parameters

handle	populated handle
value	current energy

Returns: S_OK on success

◆ tfBondHandle_getHalfLife()

HRESULT tfBondHandle_getHalfLife	(	struct tfBondHandleHandle *	handle,
		tfFloatP_t *	value )

Get the half life.

Parameters

handle	populated handle
value	half life; -1 if not defined

Returns: S_OK on success

◆ tfBondHandle_getId()

HRESULT tfBondHandle_getId	(	struct tfBondHandleHandle *	handle,
		int *	id )

Get the id. Returns -1 if the underlying bond is invalid.

Parameters

handle	populated handle
id	bond id

Returns: S_OK on success

◆ tfBondHandle_getPartList()

HRESULT tfBondHandle_getPartList	(	struct tfBondHandleHandle *	handle,
		struct tfParticleListHandle *	plist )

Get a list of the particles of the bond.

Parameters

handle	populated handle
plist	handle to populate

Returns: S_OK on success

◆ tfBondHandle_getParts()

HRESULT tfBondHandle_getParts	(	struct tfBondHandleHandle *	handle,
		int *	parti,
		int *	partj )

Get the ids of the particles of the bond.

Parameters

handle	populated handle
parti	ith particle; -1 if no particle
partj	jth particle; -1 if no particle

Returns: S_OK on success

◆ tfBondHandle_getPotential()

HRESULT tfBondHandle_getPotential	(	struct tfBondHandleHandle *	handle,
		struct tfPotentialHandle *	potential )

Get the potential of the bond.

Parameters

handle	populated handle
potential	bond potential

Returns: S_OK on success

◆ tfBondHandle_getStyle()

HRESULT tfBondHandle_getStyle	(	struct tfBondHandleHandle *	handle,
		struct tfRenderingStyleHandle *	style )

Get the bond style.

Parameters

handle	populated handle
style	bond style

Returns: S_OK on success

◆ tfBondHandle_getStyleDef()

HRESULT tfBondHandle_getStyleDef ( struct tfRenderingStyleHandle * style )

Get the default bond style.

Parameters

style bond style

Returns: S_OK on success

◆ tfBondHandle_gt()

HRESULT tfBondHandle_gt	(	struct tfBondHandleHandle *	lhs,
		struct tfBondHandleHandle *	rhs,
		bool *	result )

Test whether lhs > rhs

◆ tfBondHandle_hasPart()

HRESULT tfBondHandle_hasPart	(	struct tfBondHandleHandle *	handle,
		struct tfParticleHandleHandle *	part,
		bool *	result )

Test whether the bond has a particle.

Parameters

handle	populated handle
part	particle to test
result	result of test

Returns: S_OK on success

◆ tfBondHandle_hasPartId()

HRESULT tfBondHandle_hasPartId	(	struct tfBondHandleHandle *	handle,
		int	pid,
		bool *	result )

Test whether the bond has an id.

Parameters

handle	populated handle
pid	id to test
result	result of test

Returns: S_OK on success

◆ tfBondHandle_init()

HRESULT tfBondHandle_init	(	struct tfBondHandleHandle *	handle,
		unsigned int	id )

Construct a new bond handle from an existing bond id.

Parameters

handle	handle to populate
id	id of existing bond

Returns: S_OK on success

◆ tfBondHandle_le()

HRESULT tfBondHandle_le	(	struct tfBondHandleHandle *	lhs,
		struct tfBondHandleHandle *	rhs,
		bool *	result )

Test whether lhs <= rhs

◆ tfBondHandle_lt()

HRESULT tfBondHandle_lt	(	struct tfBondHandleHandle *	lhs,
		struct tfBondHandleHandle *	rhs,
		bool *	result )

Test whether lhs < rhs

◆ tfBondHandle_ne()

HRESULT tfBondHandle_ne	(	struct tfBondHandleHandle *	lhs,
		struct tfBondHandleHandle *	rhs,
		bool *	result )

Test whether lhs != rhs

◆ tfBondHandle_setActive()

HRESULT tfBondHandle_setActive	(	struct tfBondHandleHandle *	handle,
		bool	flag )

Set whether a bond is active.

Parameters

handle	populated handle
flag	true when active

Returns: S_OK on success

◆ tfBondHandle_setDissociationEnergy()

HRESULT tfBondHandle_setDissociationEnergy	(	struct tfBondHandleHandle *	handle,
		tfFloatP_t	value )

Set the dissociation energy.

Parameters

handle	populated handle
value	dissociation energy

Returns: S_OK on success

◆ tfBondHandle_setHalfLife()

HRESULT tfBondHandle_setHalfLife	(	struct tfBondHandleHandle *	handle,
		tfFloatP_t	value )

Set the half life.

Parameters

handle	populated handle
value	half life

Returns: S_OK on success

◆ tfBondHandle_setStyle()

HRESULT tfBondHandle_setStyle	(	struct tfBondHandleHandle *	handle,
		struct tfRenderingStyleHandle *	style )

Set the bond style.

Parameters

handle	populated handle
style	bond style

Returns: S_OK on success

◆ tfBondHandle_str()

HRESULT tfBondHandle_str	(	struct tfBondHandleHandle *	handle,
		char **	str,
		unsigned int *	numChars )

Get a summary string of the bond.

Parameters

handle	populated handle
str	array to populate
numChars	number of array characters

Returns: S_OK on success

◆ tfBondHandle_toString()

HRESULT tfBondHandle_toString	(	struct tfBondHandleHandle *	handle,
		char **	str,
		unsigned int *	numChars )

Get a JSON string representation.

Parameters

handle	populated handle
str	string representation
numChars	number of characters of string representation

Returns: S_OK on success

◆ tfDihedral_destroyAll()

HRESULT tfDihedral_destroyAll ( )

Deletes all bonds in the universe.

Automatically updates when running on a CUDA device.

Returns: S_OK on success

◆ tfDihedral_getIdsForParticle()

HRESULT tfDihedral_getIdsForParticle	(	unsigned int	pid,
		unsigned int **	bids,
		unsigned int *	numIds )

Find all the bonds that interact with the given particle id.

Parameters

pid	particle id
bids	bond ids
numIds	number of bonds

Returns: S_OK on success

◆ tfDihedralHandle_check()

HRESULT tfDihedralHandle_check	(	struct tfDihedralHandleHandle *	handle,
		bool *	flag )

Check the validity of the handle.

Parameters

handle	populated handle
flag	true if OK

Returns: S_OK on success

◆ tfDihedralHandle_create()

HRESULT tfDihedralHandle_create	(	struct tfDihedralHandleHandle *	handle,
		struct tfPotentialHandle *	potential,
		struct tfParticleHandleHandle *	i,
		struct tfParticleHandleHandle *	j,
		struct tfParticleHandleHandle *	k,
		struct tfParticleHandleHandle *	l )

Construct a new dihedral handle and underlying dihedral.

Parameters

handle	handle to populate
potential	dihedral potential
i	ith particle
j	jth particle
k	kth particle
l	lth particle

Returns: S_OK on success

◆ tfDihedralHandle_decays()

HRESULT tfDihedralHandle_decays	(	struct tfDihedralHandleHandle *	handle,
		bool *	flag )

Tests whether this dihedral decays.

Parameters

handle	populated handle
flag	true when the dihedral should decay

Returns: S_OK on success

◆ tfDihedralHandle_destroy()

HRESULT tfDihedralHandle_destroy ( struct tfDihedralHandleHandle * handle )

Destroy the angle.

Returns: S_OK on success

◆ tfDihedralHandle_eq()

HRESULT tfDihedralHandle_eq	(	struct tfDihedralHandleHandle *	lhs,
		struct tfDihedralHandleHandle *	rhs,
		bool *	result )

Test whether lhs == rhs

◆ tfDihedralHandle_fromString()

HRESULT tfDihedralHandle_fromString	(	struct tfDihedralHandleHandle *	handle,
		const char *	str )

Create from a JSON string representation.

Returns: S_OK on success

◆ tfDihedralHandle_ge()

HRESULT tfDihedralHandle_ge	(	struct tfDihedralHandleHandle *	lhs,
		struct tfDihedralHandleHandle *	rhs,
		bool *	result )

Test whether lhs >= rhs

◆ tfDihedralHandle_getAge()

HRESULT tfDihedralHandle_getAge	(	struct tfDihedralHandleHandle *	handle,
		tfFloatP_t *	value )

Get the age of the dihedral.

Parameters

handle	populated handle
value	dihedral age

Returns: S_OK on success

◆ tfDihedralHandle_getAll()

HRESULT tfDihedralHandle_getAll	(	struct tfDihedralHandleHandle **	handles,
		unsigned int *	numBonds )

Gets all bonds in the universe.

Parameters

handles
numBonds	number of bonds

Returns: S_OK on success

◆ tfDihedralHandle_getDissociationEnergy()

HRESULT tfDihedralHandle_getDissociationEnergy	(	struct tfDihedralHandleHandle *	handle,
		tfFloatP_t *	value )

Get the dissociation energy.

Parameters

handle	populated handle
value	dissociation energy; -1 if not defined

Returns: S_OK on success

◆ tfDihedralHandle_getEnergy()

HRESULT tfDihedralHandle_getEnergy	(	struct tfDihedralHandleHandle *	handle,
		tfFloatP_t *	value )

Get the current energy of the dihedral.

Parameters

handle	populated handle
value	current energy

Returns: S_OK on success

◆ tfDihedralHandle_getHalfLife()

HRESULT tfDihedralHandle_getHalfLife	(	struct tfDihedralHandleHandle *	handle,
		tfFloatP_t *	value )

Get the half life.

Parameters

handle	populated handle
value	half life; -1 if not defined

Returns: S_OK on success

◆ tfDihedralHandle_getPartList()

HRESULT tfDihedralHandle_getPartList	(	struct tfDihedralHandleHandle *	handle,
		struct tfParticleListHandle *	plist )

Get a list of the particles of the dihedral.

Parameters

handle	populated handle
plist	handle to populate

Returns: S_OK on success

◆ tfDihedralHandle_getParts()

HRESULT tfDihedralHandle_getParts	(	struct tfDihedralHandleHandle *	handle,
		int *	parti,
		int *	partj )

Get the ids of the particles of the dihedral.

Parameters

handle	populated handle
parti	ith particle; -1 if no particle
partj	jth particle; -1 if no particle

Returns: S_OK on success

◆ tfDihedralHandle_getPotential()

HRESULT tfDihedralHandle_getPotential	(	struct tfDihedralHandleHandle *	handle,
		struct tfPotentialHandle *	potential )

Get the potential of the dihedral.

Parameters

handle	populated handle
potential	dihedral potential

Returns: S_OK on success

◆ tfDihedralHandle_getStyle()

HRESULT tfDihedralHandle_getStyle	(	struct tfDihedralHandleHandle *	handle,
		struct tfRenderingStyleHandle *	style )

Get the dihedral style.

Parameters

handle	populated handle
style	dihedral style

Returns: S_OK on success

◆ tfDihedralHandle_getStyleDef()

HRESULT tfDihedralHandle_getStyleDef ( struct tfRenderingStyleHandle * style )

Get the dihedral style.

Parameters

style dihedral style

Returns: S_OK on success

◆ tfDihedralHandle_gt()

HRESULT tfDihedralHandle_gt	(	struct tfDihedralHandleHandle *	lhs,
		struct tfDihedralHandleHandle *	rhs,
		bool *	result )

Test whether lhs > rhs

◆ tfDihedralHandle_hasPart()

HRESULT tfDihedralHandle_hasPart	(	struct tfDihedralHandleHandle *	handle,
		struct tfParticleHandleHandle *	part,
		bool *	result )

Test whether the bond has a particle.

Parameters

handle	populated handle
part	particle to test
result	result of test

Returns: S_OK on success

◆ tfDihedralHandle_hasPartId()

HRESULT tfDihedralHandle_hasPartId	(	struct tfDihedralHandleHandle *	handle,
		int	pid,
		bool *	result )

Test whether the bond has an id.

Parameters

handle	populated handle
pid	id to test
result	result of test

Returns: S_OK on success

◆ tfDihedralHandle_init()

HRESULT tfDihedralHandle_init	(	struct tfDihedralHandleHandle *	handle,
		unsigned int	id )

Construct a new dihedral handle from an existing dihedral id.

Parameters

handle	handle to populate
id	id of existing dihedral

Returns: S_OK on success

◆ tfDihedralHandle_le()

HRESULT tfDihedralHandle_le	(	struct tfDihedralHandleHandle *	lhs,
		struct tfDihedralHandleHandle *	rhs,
		bool *	result )

Test whether lhs <= rhs

◆ tfDihedralHandle_lt()

HRESULT tfDihedralHandle_lt	(	struct tfDihedralHandleHandle *	lhs,
		struct tfDihedralHandleHandle *	rhs,
		bool *	result )

Test whether lhs < rhs

◆ tfDihedralHandle_ne()

HRESULT tfDihedralHandle_ne	(	struct tfDihedralHandleHandle *	lhs,
		struct tfDihedralHandleHandle *	rhs,
		bool *	result )

Test whether lhs != rhs

◆ tfDihedralHandle_setActive()

HRESULT tfDihedralHandle_setActive	(	struct tfDihedralHandleHandle *	handle,
		bool	flag )

Set whether a dihedral is active.

Parameters

handle	populated handle
flag	true when active

Returns: S_OK on success

◆ tfDihedralHandle_setDissociationEnergy()

HRESULT tfDihedralHandle_setDissociationEnergy	(	struct tfDihedralHandleHandle *	handle,
		tfFloatP_t	value )

Set the dissociation energy.

Parameters

handle	populated handle
value	dissociation energy

Returns: S_OK on success

◆ tfDihedralHandle_setHalfLife()

HRESULT tfDihedralHandle_setHalfLife	(	struct tfDihedralHandleHandle *	handle,
		tfFloatP_t	value )

Set the half life.

Parameters

handle	populated handle
value	half life

Returns: S_OK on success

◆ tfDihedralHandle_setStyle()

HRESULT tfDihedralHandle_setStyle	(	struct tfDihedralHandleHandle *	handle,
		struct tfRenderingStyleHandle *	style )

Set the dihedral style.

Parameters

handle	populated handle
style	dihedral style

Returns: S_OK on success

◆ tfDihedralHandle_str()

HRESULT tfDihedralHandle_str	(	struct tfDihedralHandleHandle *	handle,
		char **	str,
		unsigned int *	numChars )

Get a summary string of the dihedral.

Parameters

handle	populated handle
str	array to populate
numChars	number of array characters

Returns: S_OK on success

◆ tfDihedralHandle_toString()

HRESULT tfDihedralHandle_toString	(	struct tfDihedralHandleHandle *	handle,
		char **	str,
		unsigned int *	numChars )

Get a JSON string representation.

Parameters

handle	populated handle
str	string representation
numChars	number of characters of string representation

Returns: S_OK on success

Data Structures

Functions

Function Documentation

◆ tfAngle_destroyAll()

◆ tfAngle_getIdsForParticle()

◆ tfAngleHandle_check()

◆ tfAngleHandle_create()

◆ tfAngleHandle_decays()

◆ tfAngleHandle_destroy()

◆ tfAngleHandle_eq()

◆ tfAngleHandle_fromString()

◆ tfAngleHandle_ge()

◆ tfAngleHandle_getAge()

◆ tfAngleHandle_getAll()

◆ tfAngleHandle_getDissociationEnergy()

◆ tfAngleHandle_getEnergy()

◆ tfAngleHandle_getHalfLife()

◆ tfAngleHandle_getPartList()

◆ tfAngleHandle_getParts()

◆ tfAngleHandle_getPotential()

◆ tfAngleHandle_getStyle()

◆ tfAngleHandle_getStyleDef()

◆ tfAngleHandle_gt()

◆ tfAngleHandle_hasPart()

◆ tfAngleHandle_hasPartId()

◆ tfAngleHandle_init()

◆ tfAngleHandle_le()

◆ tfAngleHandle_lt()

◆ tfAngleHandle_ne()

◆ tfAngleHandle_setActive()

◆ tfAngleHandle_setDissociationEnergy()

◆ tfAngleHandle_setHalfLife()

◆ tfAngleHandle_setStyle()

◆ tfAngleHandle_str()

◆ tfAngleHandle_toString()

◆ tfBond_destroyAll()

◆ tfBond_getIdsForParticle()

◆ tfBond_pairwise()

◆ tfBondHandle_check()

◆ tfBondHandle_create()

◆ tfBondHandle_decays()

◆ tfBondHandle_destroy()

◆ tfBondHandle_eq()

◆ tfBondHandle_fromString()

◆ tfBondHandle_ge()

◆ tfBondHandle_getAge()

◆ tfBondHandle_getAll()

◆ tfBondHandle_getDissociationEnergy()

◆ tfBondHandle_getEnergy()

◆ tfBondHandle_getHalfLife()

◆ tfBondHandle_getId()

◆ tfBondHandle_getPartList()

◆ tfBondHandle_getParts()

◆ tfBondHandle_getPotential()

◆ tfBondHandle_getStyle()

◆ tfBondHandle_getStyleDef()

◆ tfBondHandle_gt()

◆ tfBondHandle_hasPart()

◆ tfBondHandle_hasPartId()

◆ tfBondHandle_init()

◆ tfBondHandle_le()

◆ tfBondHandle_lt()

◆ tfBondHandle_ne()

◆ tfBondHandle_setActive()

◆ tfBondHandle_setDissociationEnergy()

◆ tfBondHandle_setHalfLife()

◆ tfBondHandle_setStyle()

◆ tfBondHandle_str()

◆ tfBondHandle_toString()

◆ tfDihedral_destroyAll()

◆ tfDihedral_getIdsForParticle()

◆ tfDihedralHandle_check()

◆ tfDihedralHandle_create()

◆ tfDihedralHandle_decays()

◆ tfDihedralHandle_destroy()

◆ tfDihedralHandle_eq()

◆ tfDihedralHandle_fromString()

◆ tfDihedralHandle_ge()

◆ tfDihedralHandle_getAge()

◆ tfDihedralHandle_getAll()