#include "tf_port_c.h"

Include dependency graph for tfCPotential.h:

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

Data Structures
struct	tfPotentialFlagsHandle

struct	tfPotentialKindHandle

struct	tfPotentialEval_ByParticleHandle
	Handle to a PotentialEval_ByParticle instance. More...

struct	tfPotentialEval_ByParticlesHandle
	Handle to a PotentialEval_ByParticles instance. More...

struct	tfPotentialEval_ByParticles3Handle
	Handle to a PotentialEval_ByParticles3 instance. More...

struct	tfPotentialEval_ByParticles4Handle
	Handle to a PotentialEval_ByParticles4 instance. More...

struct	tfPotentialClearHandle
	Handle to a PotentialClear instance. More...

struct	tfPotentialHandle
	Handle to a Potential instance. More...

Typedefs
typedef void(*	tfPotentialEval_ByParticleHandleFcn) (struct tfPotentialHandle p, struct tfParticleHandleHandle part_i, tfFloatP_t dx, tfFloatP_t r2, tfFloatP_t e, tfFloatP_t *f)

typedef void(*	tfPotentialEval_ByParticlesHandleFcn) (struct tfPotentialHandle p, struct tfParticleHandleHandle part_i, struct tfParticleHandleHandle part_j, tfFloatP_t dx, tfFloatP_t r2, tfFloatP_t e, tfFloatP_t f)

typedef void(*	tfPotentialEval_ByParticles3HandleFcn) (struct tfPotentialHandle p, struct tfParticleHandleHandle part_i, struct tfParticleHandleHandle part_j, struct tfParticleHandleHandle part_k, tfFloatP_t ctheta, tfFloatP_t e, tfFloatP_t fi, tfFloatP_t *fk)

typedef void(*	tfPotentialEval_ByParticles4HandleFcn) (struct tfPotentialHandle p, struct tfParticleHandleHandle part_i, struct tfParticleHandleHandle part_j, struct tfParticleHandleHandle part_k, struct tfParticleHandleHandle part_l, tfFloatP_t cphi, tfFloatP_t e, tfFloatP_t fi, tfFloatP_t fl)

typedef void(*	tfPotentialClearHandleFcn) (struct tfPotentialHandle *p)

Functions
HRESULT	tfPotentialFlags_init (struct tfPotentialFlagsHandle *handle)
	Initialize an instance.

HRESULT	tfPotentialKind_init (struct tfPotentialKindHandle *handle)
	Initialize an instance.

HRESULT	tfPotentialEval_ByParticle_init (struct tfPotentialEval_ByParticleHandle handle, tfPotentialEval_ByParticleHandleFcn fcn)
	Initialize an instance.

HRESULT	tfPotentialEval_ByParticle_destroy (struct tfPotentialEval_ByParticleHandle *handle)
	Destroy an instance.

HRESULT	tfPotentialEval_ByParticles_init (struct tfPotentialEval_ByParticlesHandle handle, tfPotentialEval_ByParticlesHandleFcn fcn)
	Initialize an instance.

HRESULT	tfPotentialEval_ByParticles_destroy (struct tfPotentialEval_ByParticlesHandle *handle)
	Destroy an instance.

HRESULT	tfPotentialEval_ByParticles3_init (struct tfPotentialEval_ByParticles3Handle handle, tfPotentialEval_ByParticles3HandleFcn fcn)
	Initialize an instance.

HRESULT	tfPotentialEval_ByParticles3_destroy (struct tfPotentialEval_ByParticles3Handle *handle)
	Destroy an instance.

HRESULT	tfPotentialEval_ByParticles4_init (struct tfPotentialEval_ByParticles4Handle handle, tfPotentialEval_ByParticles4HandleFcn fcn)
	Initialize an instance.

HRESULT	tfPotentialEval_ByParticles4_destroy (struct tfPotentialEval_ByParticles4Handle *handle)
	Destroy an instance.

HRESULT	tfPotentialClear_init (struct tfPotentialClearHandle handle, tfPotentialClearHandleFcn fcn)
	Initialize an instance.

HRESULT	tfPotentialClear_destroy (struct tfPotentialClearHandle *handle)
	Destroy an instance.

HRESULT	tfPotential_destroy (struct tfPotentialHandle *handle)
	Destroy an instance.

HRESULT	tfPotential_getName (struct tfPotentialHandle handle, char name, unsigned int numChars)
	Get the name of the potential.

HRESULT	tfPotential_setName (struct tfPotentialHandle handle, const char name)
	Set the name of the potential.

HRESULT	tfPotential_getFlags (struct tfPotentialHandle handle, unsigned int flags)
	Get the flags of the potential.

HRESULT	tfPotential_setFlags (struct tfPotentialHandle *handle, unsigned int flags)
	Set the flags of the potential.

HRESULT	tfPotential_getKind (struct tfPotentialHandle handle, unsigned int kind)
	Get the kind of the potential.

HRESULT	tfPotential_evalR (struct tfPotentialHandle handle, tfFloatP_t r, tfFloatP_t potE)
	Evaluate the potential.

HRESULT	tfPotential_evalR0 (struct tfPotentialHandle handle, tfFloatP_t r, tfFloatP_t r0, tfFloatP_t potE)
	Evaluate the potential for a given scaling distance.

HRESULT	tfPotential_evalPos (struct tfPotentialHandle handle, tfFloatP_t pos, tfFloatP_t *potE)
	Evaluate the potential for a given position.

HRESULT	tfPotential_evalPart (struct tfPotentialHandle handle, struct tfParticleHandleHandle partHandle, tfFloatP_t pos, tfFloatP_t potE)
	Evaluate the potential for a given particle and position.

HRESULT	tfPotential_evalParts2 (struct tfPotentialHandle handle, struct tfParticleHandleHandle phi, struct tfParticleHandleHandle phj, tfFloatP_t potE)
	Evalute the potential for two particles.

HRESULT	tfPotential_evalParts3 (struct tfPotentialHandle handle, struct tfParticleHandleHandle phi, struct tfParticleHandleHandle phj, struct tfParticleHandleHandle phk, tfFloatP_t *potE)
	Evalute the potential for three particles.

HRESULT	tfPotential_evalParts4 (struct tfPotentialHandle handle, struct tfParticleHandleHandle phi, struct tfParticleHandleHandle phj, struct tfParticleHandleHandle phk, struct tfParticleHandleHandle phl, tfFloatP_t potE)
	Evalute the potential for four particles.

HRESULT	tfPotential_fevalR (struct tfPotentialHandle handle, tfFloatP_t r, tfFloatP_t force)
	Evaluate the force.

HRESULT	tfPotential_fevalR0 (struct tfPotentialHandle handle, tfFloatP_t r, tfFloatP_t r0, tfFloatP_t force)
	Evaluate the force for a given scaling distance.

HRESULT	tfPotential_fevalPos (struct tfPotentialHandle handle, tfFloatP_t pos, tfFloatP_t **force)
	Evaluate the force for a given position.

HRESULT	tfPotential_fevalPart (struct tfPotentialHandle handle, struct tfParticleHandleHandle partHandle, tfFloatP_t pos, tfFloatP_t *force)
	Evaluate the force for a given particle and position.

HRESULT	tfPotential_fevalParts2 (struct tfPotentialHandle handle, struct tfParticleHandleHandle phi, struct tfParticleHandleHandle phj, tfFloatP_t *force)
	Evalute the force for two particles.

HRESULT	tfPotential_fevalParts3 (struct tfPotentialHandle handle, struct tfParticleHandleHandle phi, struct tfParticleHandleHandle phj, struct tfParticleHandleHandle phk, tfFloatP_t forcei, tfFloatP_t forcek)
	Evalute the forces for three particles.

HRESULT	tfPotential_fevalParts4 (struct tfPotentialHandle handle, struct tfParticleHandleHandle phi, struct tfParticleHandleHandle phj, struct tfParticleHandleHandle phk, struct tfParticleHandleHandle phl, tfFloatP_t forcei, tfFloatP_t *forcel)
	Evalute the forces for four particles.

HRESULT	tfPotential_getConstituents (struct tfPotentialHandle handle, struct tfPotentialHandle *chandles, unsigned int numPots)
	Get the constituent potentials.

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

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

HRESULT	tfPotential_setClearFcn (struct tfPotentialHandle handle, struct tfPotentialClearHandle fcn)
	Set the clear function.

HRESULT	tfPotential_removeClearFcn (struct tfPotentialHandle *handle)
	Remove the clear function.

HRESULT	tfPotential_hasClearFcn (struct tfPotentialHandle handle, bool hasClear)
	Test whether a potential has a clear function.

HRESULT	tfPotential_getMin (struct tfPotentialHandle handle, tfFloatP_t minR)
	Get the minimum distance for which a potential is evaluated.

HRESULT	tfPotential_getMax (struct tfPotentialHandle handle, tfFloatP_t maxR)
	Get the maximum distance for which a potential is evaluated.

HRESULT	tfPotential_getBound (struct tfPotentialHandle handle, bool bound)
	Get whether the potential is bound.

HRESULT	tfPotential_setBound (struct tfPotentialHandle *handle, bool bound)
	Set whether the potential is bound.

HRESULT	tfPotential_getR0 (struct tfPotentialHandle handle, tfFloatP_t r0)
	Get the equilibrium distance of the potential.

HRESULT	tfPotential_setR0 (struct tfPotentialHandle *handle, tfFloatP_t r0)
	Set the equilibrium distance of the potential.

HRESULT	tfPotential_getRSquare (struct tfPotentialHandle handle, tfFloatP_t r2)
	Get the equilibrium distance of the potential.

HRESULT	tfPotential_getShifted (struct tfPotentialHandle handle, bool shifted)
	Get whether the potential is shifted.

HRESULT	tfPotential_getPeriodic (struct tfPotentialHandle handle, bool periodic)
	Get whether the potential is periodic.

HRESULT	tfPotential_create_lennard_jones_12_6 (struct tfPotentialHandle handle, tfFloatP_t min, tfFloatP_t max, tfFloatP_t A, tfFloatP_t B, tfFloatP_t tol)
	Creates a 12-6 Lennard-Jones potential.

HRESULT	tfPotential_create_lennard_jones_12_6_coulomb (struct tfPotentialHandle handle, tfFloatP_t min, tfFloatP_t max, tfFloatP_t A, tfFloatP_t B, tfFloatP_t q, tfFloatP_t tol)
	Creates a potential of the sum of a 12-6 Lennard-Jones potential and a shifted Coulomb potential.

HRESULT	tfPotential_create_ewald (struct tfPotentialHandle handle, tfFloatP_t min, tfFloatP_t max, tfFloatP_t q, tfFloatP_t kappa, tfFloatP_t tol, unsigned int *periodicOrder)
	Creates a real-space Ewald potential.

HRESULT	tfPotential_create_coulomb (struct tfPotentialHandle handle, tfFloatP_t q, tfFloatP_t min, tfFloatP_t max, tfFloatP_t tol, unsigned int *periodicOrder)
	Creates a Coulomb potential.

HRESULT	tfPotential_create_coulombR (struct tfPotentialHandle handle, tfFloatP_t q, tfFloatP_t kappa, tfFloatP_t min, tfFloatP_t max, unsigned int modes)
	Creates a Coulomb reciprocal potential.

HRESULT	tfPotential_create_harmonic (struct tfPotentialHandle handle, tfFloatP_t k, tfFloatP_t r0, tfFloatP_t min, tfFloatP_t max, tfFloatP_t tol)
	Creates a harmonic bond potential.

HRESULT	tfPotential_create_linear (struct tfPotentialHandle handle, tfFloatP_t k, tfFloatP_t min, tfFloatP_t max, tfFloatP_t tol)
	Creates a linear potential.

HRESULT	tfPotential_create_harmonic_angle (struct tfPotentialHandle handle, tfFloatP_t k, tfFloatP_t theta0, tfFloatP_t min, tfFloatP_t max, tfFloatP_t tol)
	Creates a harmonic angle potential.

HRESULT	tfPotential_create_harmonic_dihedral (struct tfPotentialHandle handle, tfFloatP_t k, tfFloatP_t delta, tfFloatP_t min, tfFloatP_t max, tfFloatP_t tol)
	Creates a harmonic dihedral potential.

HRESULT	tfPotential_create_cosine_dihedral (struct tfPotentialHandle handle, tfFloatP_t k, int n, tfFloatP_t delta, tfFloatP_t tol)
	Creates a cosine dihedral potential.

HRESULT	tfPotential_create_well (struct tfPotentialHandle handle, tfFloatP_t k, tfFloatP_t n, tfFloatP_t r0, tfFloatP_t min, tfFloatP_t max, tfFloatP_t tol)
	Creates a well potential.

HRESULT	tfPotential_create_glj (struct tfPotentialHandle handle, tfFloatP_t e, tfFloatP_t m, tfFloatP_t n, tfFloatP_t k, tfFloatP_t r0, tfFloatP_t min, tfFloatP_t max, tfFloatP_t tol, bool *shifted)
	Creates a generalized Lennard-Jones potential.

HRESULT	tfPotential_create_morse (struct tfPotentialHandle handle, tfFloatP_t d, tfFloatP_t a, tfFloatP_t r0, tfFloatP_t min, tfFloatP_t max, tfFloatP_t *tol)
	Creates a Morse potential.

HRESULT	tfPotential_create_overlapping_sphere (struct tfPotentialHandle handle, tfFloatP_t mu, tfFloatP_t kc, tfFloatP_t kh, tfFloatP_t r0, tfFloatP_t min, tfFloatP_t max, tfFloatP_t tol)
	Creates an overlapping-sphere potential from :cite:`Osborne:2017hk`.

HRESULT	tfPotential_create_power (struct tfPotentialHandle handle, tfFloatP_t k, tfFloatP_t r0, tfFloatP_t alpha, tfFloatP_t min, tfFloatP_t max, tfFloatP_t *tol)
	Creates a power potential.

HRESULT	tfPotential_create_dpd (struct tfPotentialHandle handle, tfFloatP_t alpha, tfFloatP_t gamma, tfFloatP_t sigma, tfFloatP_t cutoff, bool shifted)
	Creates a Dissipative Particle Dynamics potential.

HRESULT	tfPotential_create_custom (struct tfPotentialHandle handle, tfFloatP_t min, tfFloatP_t max, tfFloatP_t(f)(tfFloatP_t), tfFloatP_t(fp)(tfFloatP_t), tfFloatP_t(f6p)(tfFloatP_t), tfFloatP_t tol, unsigned int flags)
	Creates a custom potential.

HRESULT	tfPotential_create_eval_ByParticle (struct tfPotentialHandle handle, struct tfPotentialEval_ByParticleHandle fcn)
	Create a potential that uses an evaluation function by particle.

HRESULT	tfPotential_create_eval_ByParticles (struct tfPotentialHandle handle, struct tfPotentialEval_ByParticlesHandle fcn)
	Create a potential that uses an evaluation function by two particles.

HRESULT	tfPotential_create_eval_ByParticles3 (struct tfPotentialHandle handle, struct tfPotentialEval_ByParticles3Handle fcn)
	Create a potential that uses an evaluation function by three particles.

HRESULT	tfPotential_create_eval_ByParticles4 (struct tfPotentialHandle handle, struct tfPotentialEval_ByParticles4Handle fcn)
	Create a potential that uses an evaluation function by four particles.

HRESULT	tfPotential_add (struct tfPotentialHandle handlei, struct tfPotentialHandle handlej, struct tfPotentialHandle *handleSum)
	Add two potentials.

Function Documentation

◆ tfPotential_add()

HRESULT tfPotential_add	(	struct tfPotentialHandle *	handlei,
		struct tfPotentialHandle *	handlej,
		struct tfPotentialHandle *	handleSum )

Add two potentials.

Parameters

handlei	first potential
handlej	second potential
handleSum	resulting potential

Returns: S_OK on success

◆ tfPotential_create_cosine_dihedral()

HRESULT tfPotential_create_cosine_dihedral	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	k,
		int	n,
		tfFloatP_t	delta,
		tfFloatP_t *	tol )

Creates a cosine dihedral potential.

The cosine dihedral potential has the form:

$k \left( 1 + \cos( n \theta-\delta ) \right)$

Parameters

handle	Handle to populate
k	energy of the dihedral.
n	multiplicity of the dihedral.
delta	minimum energy dihedral.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.01.

Returns: HRESULT

◆ tfPotential_create_coulomb()

HRESULT tfPotential_create_coulomb	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	q,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol,
		unsigned int *	periodicOrder )

Creates a Coulomb potential.

The Coulomb potential has the form:

$\frac{q}{r}$

Parameters

handle	Handle to populate
q	The charge scaling of the potential.
min	The smallest radius for which the potential will be constructed. Default is 0.01.
max	The largest radius for which the potential will be constructed. Default is 2.0.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.001 * (max - min).
periodicOrder	Order of lattice periodicity along all periodic dimensions. Defaults to 0.

Returns: HRESULT

◆ tfPotential_create_coulombR()

HRESULT tfPotential_create_coulombR	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	q,
		tfFloatP_t	kappa,
		tfFloatP_t	min,
		tfFloatP_t	max,
		unsigned int *	modes )

Creates a Coulomb reciprocal potential.

The Coulomb reciprocal potential has the form:

$\frac{\pi q}{V} \sum_{||\mathbf{m}|| \neq 0} \frac{1}{||\mathbf{m}||^2} \exp \left( \left( i \mathbf{r}_{jk} - \left( \frac{\pi}{\kappa} \right)^{2} \mathbf{m} \right) \cdot \mathbf{m} \right)$

Here $ V $ is the volume of the domain and $\mathbf{m}$ is a reciprocal vector of the domain.

Parameters

handle	Handle to populate
q	Charge scaling of the potential.
kappa	Screening distance.
min	Smallest radius for which the potential will be constructed.
max	Largest radius for which the potential will be constructed.
modes	Number of Fourier modes along each periodic dimension. Default is 1.

Returns: HRESULT

◆ tfPotential_create_custom()

HRESULT tfPotential_create_custom	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	min,
		tfFloatP_t	max,
		tfFloatP_t(*	f )(tfFloatP_t),
		tfFloatP_t(*	fp )(tfFloatP_t),
		tfFloatP_t(*	f6p )(tfFloatP_t),
		tfFloatP_t *	tol,
		unsigned int *	flags )

Creates a custom potential.

Parameters

handle	Handle to populate
min	The smallest radius for which the potential will be constructed.
max	The largest radius for which the potential will be constructed.
f	function returning the value of the potential
fp	function returning the value of first derivative of the potential
f6p	function returning the value of sixth derivative of the potential
tol	Tolerance, defaults to 0.001.
flags	potential flags

Returns: HRESULT

◆ tfPotential_create_dpd()

HRESULT tfPotential_create_dpd	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	alpha,
		tfFloatP_t *	gamma,
		tfFloatP_t *	sigma,
		tfFloatP_t *	cutoff,
		bool *	shifted )

Creates a Dissipative Particle Dynamics potential.

The Dissipative Particle Dynamics force has the form:

$\mathbf{F}_{ij} = \mathbf{F}^C_{ij} + \mathbf{F}^D_{ij} + \mathbf{F}^R_{ij}$

The conservative force is:

$\mathbf{F}^C_{ij} = \alpha \left(1 - \frac{r_{ij}}{r_c}\right) \mathbf{e}_{ij}$

The dissapative force is:

$\mathbf{F}^D_{ij} = -\gamma \left(1 - \frac{r_{ij}}{r_c}\right)^{2}(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij}) \mathbf{e}_{ij}$

The random force is:

$\mathbf{F}^R_{ij} = \sigma \left(1 - \frac{r_{ij}}{r_c}\right) \xi_{ij}\Delta t^{-1/2}\mathbf{e}_{ij}$

Parameters

handle	Handle to populate
alpha	interaction strength of the conservative force. Defaults to 1.0.
gamma	interaction strength of dissapative force. Defaults to 1.0.
sigma	strength of random force. Defaults to 1.0.
cutoff	cutoff distance. Defaults to 1.0.
shifted	Flag for whether using a shifted potential. Defaults to false.

Returns: HRESULT

◆ tfPotential_create_eval_ByParticle()

HRESULT tfPotential_create_eval_ByParticle	(	struct tfPotentialHandle *	handle,
		struct tfPotentialEval_ByParticleHandle *	fcn )

Create a potential that uses an evaluation function by particle.

Parameters

handle	Handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotential_create_eval_ByParticles()

HRESULT tfPotential_create_eval_ByParticles	(	struct tfPotentialHandle *	handle,
		struct tfPotentialEval_ByParticlesHandle *	fcn )

Create a potential that uses an evaluation function by two particles.

Parameters

handle	Handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotential_create_eval_ByParticles3()

HRESULT tfPotential_create_eval_ByParticles3	(	struct tfPotentialHandle *	handle,
		struct tfPotentialEval_ByParticles3Handle *	fcn )

Create a potential that uses an evaluation function by three particles.

Parameters

handle	Handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotential_create_eval_ByParticles4()

HRESULT tfPotential_create_eval_ByParticles4	(	struct tfPotentialHandle *	handle,
		struct tfPotentialEval_ByParticles4Handle *	fcn )

Create a potential that uses an evaluation function by four particles.

Parameters

handle	Handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotential_create_ewald()

HRESULT tfPotential_create_ewald	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	min,
		tfFloatP_t	max,
		tfFloatP_t	q,
		tfFloatP_t	kappa,
		tfFloatP_t *	tol,
		unsigned int *	periodicOrder )

Creates a real-space Ewald potential.

The Ewald potential has the form:

$q \frac{\mathrm{erfc}\, ( \kappa r)}{r}$

Parameters

handle	Handle to populate
min	The smallest radius for which the potential will be constructed.
max	The largest radius for which the potential will be constructed.
q	The charge scaling of the potential.
kappa	The screening distance of the Ewald potential.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.001 * (max - min).
periodicOrder	Order of lattice periodicity along all periodic dimensions. Defaults to 0.

Returns: HRESULT

◆ tfPotential_create_glj()

HRESULT tfPotential_create_glj	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	e,
		tfFloatP_t *	m,
		tfFloatP_t *	n,
		tfFloatP_t *	k,
		tfFloatP_t *	r0,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol,
		bool *	shifted )

Creates a generalized Lennard-Jones potential.

The generalized Lennard-Jones potential has the form:

$\frac{\epsilon}{n-m} \left[ m \left( \frac{r_0}{r} \right)^n - n \left( \frac{r_0}{r} \right)^m \right]$

Parameters

handle	Handle to populate
e	effective energy of the potential.
m	order of potential. Defaults to 3
n	order of potential. Defaults to 2*m.
k	mimumum of the potential. Defaults to 1.
r0	mimumum of the potential. Defaults to 1.
min	The smallest radius for which the potential will be constructed. Defaults to 0.05 * r0.
max	The largest radius for which the potential will be constructed. Defaults to 5 * r0.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.01.
shifted	Flag for whether using a shifted potential. Defaults to true.

Returns: HRESULT

◆ tfPotential_create_harmonic()

HRESULT tfPotential_create_harmonic	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	k,
		tfFloatP_t	r0,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol )

Creates a harmonic bond potential.

The harmonic potential has the form:

$k \left( r-r_0 \right)^2$

Parameters

handle	Handle to populate
k	The energy of the bond.
r0	The bond rest length.
min	The smallest radius for which the potential will be constructed. Defaults to .
max	The largest radius for which the potential will be constructed. Defaults to .
tol	The tolerance to which the interpolation should match the exact potential. Defaults to $0.01 \abs(max-min)$ .

Returns: HRESULT

◆ tfPotential_create_harmonic_angle()

HRESULT tfPotential_create_harmonic_angle	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	k,
		tfFloatP_t	theta0,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol )

Creates a harmonic angle potential.

The harmonic angle potential has the form:

$k \left(\theta-\theta_{0} \right)^2$

Parameters

handle	Handle to populate
k	The energy of the angle.
theta0	The minimum energy angle.
min	The smallest angle for which the potential will be constructed. Defaults to zero.
max	The largest angle for which the potential will be constructed. Defaults to PI.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.005 * (max - min).

Returns: HRESULT

◆ tfPotential_create_harmonic_dihedral()

HRESULT tfPotential_create_harmonic_dihedral	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	k,
		tfFloatP_t	delta,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol )

Creates a harmonic dihedral potential.

The harmonic dihedral potential has the form:

$k \left( \theta - \delta \right) ^2$

Parameters

handle	Handle to populate
k	energy of the dihedral.
delta	minimum energy dihedral.
min	The smallest angle for which the potential will be constructed. Defaults to zero.
max	The largest angle for which the potential will be constructed. Defaults to PI.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.005 * (max - min).

Returns: HRESULT

◆ tfPotential_create_lennard_jones_12_6()

HRESULT tfPotential_create_lennard_jones_12_6	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	min,
		tfFloatP_t	max,
		tfFloatP_t	A,
		tfFloatP_t	B,
		tfFloatP_t *	tol )

Creates a 12-6 Lennard-Jones potential.

The Lennard Jones potential has the form:

$\left( \frac{A}{r^{12}} - \frac{B}{r^6} \right)$

Parameters

handle	Handle to populate
min	The smallest radius for which the potential will be constructed.
max	The largest radius for which the potential will be constructed.
A	The first parameter of the Lennard-Jones potential.
B	The second parameter of the Lennard-Jones potential.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.001 * (max - min).

Returns: HRESULT

◆ tfPotential_create_lennard_jones_12_6_coulomb()

HRESULT tfPotential_create_lennard_jones_12_6_coulomb	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	min,
		tfFloatP_t	max,
		tfFloatP_t	A,
		tfFloatP_t	B,
		tfFloatP_t	q,
		tfFloatP_t *	tol )

Creates a potential of the sum of a 12-6 Lennard-Jones potential and a shifted Coulomb potential.

The 12-6 Lennard Jones - Coulomb potential has the form:

$\left( \frac{A}{r^{12}} - \frac{B}{r^6} \right) + q \left( \frac{1}{r} - \frac{1}{max} \right)$

Parameters

handle	Handle to populate
min	The smallest radius for which the potential will be constructed.
max	The largest radius for which the potential will be constructed.
A	The first parameter of the Lennard-Jones potential.
B	The second parameter of the Lennard-Jones potential.
q	The charge scaling of the potential.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.001 * (max - min).

Returns: HRESULT

◆ tfPotential_create_linear()

HRESULT tfPotential_create_linear	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	k,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol )

Creates a linear potential.

The linear potential has the form:

$k r$

Parameters

handle	Handle to populate
k	interaction strength; represents the potential energy peak value.
min	The smallest radius for which the potential will be constructed. Defaults to 0.0.
max	The largest radius for which the potential will be constructed. Defaults to 10.0.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.001.

Returns: HRESULT

◆ tfPotential_create_morse()

HRESULT tfPotential_create_morse	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	d,
		tfFloatP_t *	a,
		tfFloatP_t *	r0,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol )

Creates a Morse potential.

The Morse potential has the form:

$d \left(1 - e^{ -a \left(r - r_0 \right) } \right)$

Parameters

handle	Handle to populate
d	well depth. Defaults to 1.0.
a	potential width. Defaults to 6.0.
r0	equilibrium distance. Defaults to 0.0.
min	The smallest radius for which the potential will be constructed. Defaults to 0.0001.
max	The largest radius for which the potential will be constructed. Defaults to 3.0.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.001.

Returns: HRESULT

◆ tfPotential_create_overlapping_sphere()

HRESULT tfPotential_create_overlapping_sphere	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	mu,
		tfFloatP_t *	kc,
		tfFloatP_t *	kh,
		tfFloatP_t *	r0,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol )

Creates an overlapping-sphere potential from :cite:Osborne:2017hk.

The overlapping-sphere potential has the form:

$\mu_{ij} s_{ij}(t) \hat{\mathbf{r}}_{ij} \log \left( 1 + \frac{||\mathbf{r}_{ij}|| - s_{ij}(t)}{s_{ij}(t)} \right) \text{ if } ||\mathbf{r}_{ij}|| < s_{ij}(t) ,$

$\mu_{ij}\left(||\mathbf{r}_{ij}|| - s_{ij}(t)\right) \hat{\mathbf{r}}_{ij} \exp \left( -k_c \frac{||\mathbf{r}_{ij}|| - s_{ij}(t)}{s_{ij}(t)} \right) \text{ if } s_{ij}(t) \leq ||\mathbf{r}_{ij}|| \leq r_{max} ,$

$0 \text{ otherwise} .$

Osborne refers to $\mu_{ij}$ as a "spring constant", this controls the size of the force, and is the potential energy peak value. $\hat{\mathbf{r}}_{ij}$ is the unit vector from particle $ i $ center to particle $ j $ center, $ k_C $ is a parameter that defines decay of the attractive force. Larger values of $ k_C $ result in a shaper peaked attraction, and thus a shorter ranged force. $s_{ij}(t)$ is the is the sum of the radii of the two particles.

Parameters

handle	Handle to populate
mu	interaction strength, represents the potential energy peak value. Defaults to 1.0.
kc	decay strength of long range attraction. Larger values make a shorter ranged function. Defaults to 1.0.
kh	Optionally add a harmonic long-range attraction, same as :meth:`glj` function. Defaults to 0.0.
r0	Optional harmonic rest length, only used if `kh` is non-zero. Defaults to 0.0.
min	The smallest radius for which the potential will be constructed. Defaults to 0.001.
max	The largest radius for which the potential will be constructed. Defaults to 10.0.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.001.

Returns: HRESULT

◆ tfPotential_create_power()

HRESULT tfPotential_create_power	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	k,
		tfFloatP_t *	r0,
		tfFloatP_t *	alpha,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol )

Creates a power potential.

The power potential the general form of many of the potential functions, such as :meth:linear, etc. power has the form:

$k (r-r_0)^{\alpha}$

Parameters

handle	Handle to populate
k	interaction strength, represents the potential energy peak value. Defaults to 1
r0	potential rest length, zero of the potential, defaults to 0.
alpha	Exponent, defaults to 1.
min	minimal value potential is computed for, defaults to r0 / 2.
max	cutoff distance, defaults to 3 * r0.
tol	Tolerance, defaults to 0.01.

Returns: HRESULT

◆ tfPotential_create_well()

HRESULT tfPotential_create_well	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	k,
		tfFloatP_t	n,
		tfFloatP_t	r0,
		tfFloatP_t *	min,
		tfFloatP_t *	max,
		tfFloatP_t *	tol )

Creates a well potential.

Useful for binding a particle to a region.

The well potential has the form:

$\frac{k}{\left(r_0 - r\right)^{n}}$

Parameters

handle	Handle to populate
k	potential prefactor constant, should be decreased for larger n.
n	exponent of the potential, larger n makes a sharper potential.
r0	The extents of the potential, length units. Represents the maximum extents that a two objects connected with this potential should come apart.
min	The smallest radius for which the potential will be constructed. Defaults to zero.
max	The largest radius for which the potential will be constructed. Defaults to r0.
tol	The tolerance to which the interpolation should match the exact potential. Defaults to 0.01 * abs(min-max).

Returns: HRESULT

◆ tfPotential_destroy()

HRESULT tfPotential_destroy ( struct tfPotentialHandle * handle )

Destroy an instance.

Parameters

handle populated handle

Returns: S_OK on success

◆ tfPotential_evalPart()

HRESULT tfPotential_evalPart	(	struct tfPotentialHandle *	handle,
		struct tfParticleHandleHandle *	partHandle,
		tfFloatP_t *	pos,
		tfFloatP_t *	potE )

Evaluate the potential for a given particle and position.

Parameters

handle	populated handle
partHandle	particle
pos	position
potE	evaluated potential energy

Returns: S_OK on success

◆ tfPotential_evalParts2()

HRESULT tfPotential_evalParts2	(	struct tfPotentialHandle *	handle,
		struct tfParticleHandleHandle *	phi,
		struct tfParticleHandleHandle *	phj,
		tfFloatP_t *	potE )

Evalute the potential for two particles.

Parameters

handle	populated handle
phi	first particle
phj	second particle
potE	evaluated potential energy

Returns: S_OK on success

◆ tfPotential_evalParts3()

HRESULT tfPotential_evalParts3	(	struct tfPotentialHandle *	handle,
		struct tfParticleHandleHandle *	phi,
		struct tfParticleHandleHandle *	phj,
		struct tfParticleHandleHandle *	phk,
		tfFloatP_t *	potE )

Evalute the potential for three particles.

Parameters

handle	populated handle
phi	first particle
phj	second particle
phk	third particle
potE	evaluated potential energy

Returns: S_OK on success

◆ tfPotential_evalParts4()

HRESULT tfPotential_evalParts4	(	struct tfPotentialHandle *	handle,
		struct tfParticleHandleHandle *	phi,
		struct tfParticleHandleHandle *	phj,
		struct tfParticleHandleHandle *	phk,
		struct tfParticleHandleHandle *	phl,
		tfFloatP_t *	potE )

Evalute the potential for four particles.

Parameters

handle	populated handle
phi	first particle
phj	second particle
phk	third particle
phl	fourth particle
potE	evaluated potential energy

Returns: S_OK on success

◆ tfPotential_evalPos()

HRESULT tfPotential_evalPos	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	pos,
		tfFloatP_t *	potE )

Evaluate the potential for a given position.

Parameters

handle	populated handle
pos	position
potE	evaluated potential energy

Returns: S_OK on success

◆ tfPotential_evalR()

HRESULT tfPotential_evalR	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	r,
		tfFloatP_t *	potE )

Evaluate the potential.

Parameters

handle	populated handle
r	distance
potE	evaluated potential energy

Returns: S_OK on success

◆ tfPotential_evalR0()

HRESULT tfPotential_evalR0	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	r,
		tfFloatP_t	r0,
		tfFloatP_t *	potE )

Evaluate the potential for a given scaling distance.

Parameters

handle	populated handle
r	distance
r0	scaling distance
potE	evaluated potential energy

Returns: S_OK on success

◆ tfPotential_fevalPart()

HRESULT tfPotential_fevalPart	(	struct tfPotentialHandle *	handle,
		struct tfParticleHandleHandle *	partHandle,
		tfFloatP_t *	pos,
		tfFloatP_t **	force )

Evaluate the force for a given particle and position.

Parameters

handle	populated handle
partHandle	particle
pos	position
force	evaluated force

Returns: S_OK on success

◆ tfPotential_fevalParts2()

HRESULT tfPotential_fevalParts2	(	struct tfPotentialHandle *	handle,
		struct tfParticleHandleHandle *	phi,
		struct tfParticleHandleHandle *	phj,
		tfFloatP_t **	force )

Evalute the force for two particles.

Parameters

handle	populated handle
phi	first particle
phj	second particle
force	evaluated force

Returns: S_OK on success

◆ tfPotential_fevalParts3()

HRESULT tfPotential_fevalParts3	(	struct tfPotentialHandle *	handle,
		struct tfParticleHandleHandle *	phi,
		struct tfParticleHandleHandle *	phj,
		struct tfParticleHandleHandle *	phk,
		tfFloatP_t **	forcei,
		tfFloatP_t **	forcek )

Evalute the forces for three particles.

Parameters

handle	populated handle
phi	first particle
phj	second particle
phk	third particle
forcei	evaluated force on phi
forcek	evaluated force on phk

Returns: S_OK on success

◆ tfPotential_fevalParts4()

HRESULT tfPotential_fevalParts4	(	struct tfPotentialHandle *	handle,
		struct tfParticleHandleHandle *	phi,
		struct tfParticleHandleHandle *	phj,
		struct tfParticleHandleHandle *	phk,
		struct tfParticleHandleHandle *	phl,
		tfFloatP_t **	forcei,
		tfFloatP_t **	forcel )

Evalute the forces for four particles.

Parameters

handle	populated handle
phi	first particle
phj	second particle
phk	third particle
phl	fourth particle
forcei	evaluated force on phi
forcel	evaluated force on phl

Returns: S_OK on success

◆ tfPotential_fevalPos()

HRESULT tfPotential_fevalPos	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	pos,
		tfFloatP_t **	force )

Evaluate the force for a given position.

Parameters

handle	populated handle
pos	position
force	evaluated force

Returns: S_OK on success

◆ tfPotential_fevalR()

HRESULT tfPotential_fevalR	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	r,
		tfFloatP_t *	force )

Evaluate the force.

Parameters

handle	populated handle
r	distance
force	evaluated force

Returns: S_OK on success

◆ tfPotential_fevalR0()

HRESULT tfPotential_fevalR0	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	r,
		tfFloatP_t	r0,
		tfFloatP_t *	force )

Evaluate the force for a given scaling distance.

Parameters

handle	populated handle
r	distance
r0	scaling distance
force	evaluated force

Returns: S_OK on success

◆ tfPotential_fromString()

HRESULT tfPotential_fromString	(	struct tfPotentialHandle *	handle,
		const char *	str )

Create from a JSON string representation.

Returns: S_OK on success

◆ tfPotential_getBound()

HRESULT tfPotential_getBound	(	struct tfPotentialHandle *	handle,
		bool *	bound )

Get whether the potential is bound.

Parameters

handle	populated handle
bound	flag signifying whether the potential is bound

Returns: S_OK on success

◆ tfPotential_getConstituents()

HRESULT tfPotential_getConstituents	(	struct tfPotentialHandle *	handle,
		struct tfPotentialHandle ***	chandles,
		unsigned int *	numPots )

Get the constituent potentials.

Parameters

handle	populated handle
chandles	constituent potentials
numPots	number of constituent potentials

Returns: S_OK on success

◆ tfPotential_getFlags()

HRESULT tfPotential_getFlags	(	struct tfPotentialHandle *	handle,
		unsigned int *	flags )

Get the flags of the potential.

Parameters

handle	populated handle
flags	potential flags

Returns: S_OK on success

◆ tfPotential_getKind()

HRESULT tfPotential_getKind	(	struct tfPotentialHandle *	handle,
		unsigned int *	kind )

Get the kind of the potential.

Parameters

handle	populated handle
kind	potential kind enum

Returns: S_OK on success

◆ tfPotential_getMax()

HRESULT tfPotential_getMax	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	maxR )

Get the maximum distance for which a potential is evaluated.

Parameters

handle	populated handle
maxR	maximum distance

Returns: S_OK on success

◆ tfPotential_getMin()

HRESULT tfPotential_getMin	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	minR )

Get the minimum distance for which a potential is evaluated.

Parameters

handle	populated handle
minR	minimum distance

Returns: S_OK on success

◆ tfPotential_getName()

HRESULT tfPotential_getName	(	struct tfPotentialHandle *	handle,
		char **	name,
		unsigned int *	numChars )

Get the name of the potential.

Parameters

handle	populated handle
name	name
numChars	number of characters

Returns: S_OK on success

◆ tfPotential_getPeriodic()

HRESULT tfPotential_getPeriodic	(	struct tfPotentialHandle *	handle,
		bool *	periodic )

Get whether the potential is periodic.

Parameters

handle	populated handle
periodic	flag signifying whether the potential is periodic

Returns: S_OK on success

◆ tfPotential_getR0()

HRESULT tfPotential_getR0	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	r0 )

Get the equilibrium distance of the potential.

Parameters

handle	populated handle
r0	equilibrium distance

Returns: S_OK on success

◆ tfPotential_getRSquare()

HRESULT tfPotential_getRSquare	(	struct tfPotentialHandle *	handle,
		tfFloatP_t *	r2 )

Get the equilibrium distance of the potential.

Parameters

handle	populated handle
r2	squared equilibrium distance

Returns: S_OK on success

◆ tfPotential_getShifted()

HRESULT tfPotential_getShifted	(	struct tfPotentialHandle *	handle,
		bool *	shifted )

Get whether the potential is shifted.

Parameters

handle	populated handle
shifted	flag signifying whether the potential is shifted

Returns: S_OK on success

◆ tfPotential_hasClearFcn()

HRESULT tfPotential_hasClearFcn	(	struct tfPotentialHandle *	handle,
		bool *	hasClear )

Test whether a potential has a clear function.

Parameters

handle	populate handle
hasClear	flag signifying whether a potential has a clear function

Returns: S_OK on success

◆ tfPotential_removeClearFcn()

HRESULT tfPotential_removeClearFcn ( struct tfPotentialHandle * handle )

Remove the clear function.

Parameters

handle populate handle

Returns: S_OK on success

◆ tfPotential_setBound()

HRESULT tfPotential_setBound	(	struct tfPotentialHandle *	handle,
		bool	bound )

Set whether the potential is bound.

Parameters

handle	populated handle
bound	flag signifying whether the potential is bound

Returns: S_OK on success

◆ tfPotential_setClearFcn()

HRESULT tfPotential_setClearFcn	(	struct tfPotentialHandle *	handle,
		struct tfPotentialClearHandle *	fcn )

Set the clear function.

Parameters

handle	populated handle
fcn	clear function

Returns: S_OK on success

◆ tfPotential_setFlags()

HRESULT tfPotential_setFlags	(	struct tfPotentialHandle *	handle,
		unsigned int	flags )

Set the flags of the potential.

Parameters

handle	populated handle
flags	potential flags

Returns: S_OK on success

◆ tfPotential_setName()

HRESULT tfPotential_setName	(	struct tfPotentialHandle *	handle,
		const char *	name )

Set the name of the potential.

Parameters

handle	populated handle
name	name

Returns: S_OK on success

◆ tfPotential_setR0()

HRESULT tfPotential_setR0	(	struct tfPotentialHandle *	handle,
		tfFloatP_t	r0 )

Set the equilibrium distance of the potential.

Parameters

handle	populated handle
r0	equilibrium distance

Returns: S_OK on success

◆ tfPotential_toString()

HRESULT tfPotential_toString	(	struct tfPotentialHandle *	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

◆ tfPotentialClear_destroy()

HRESULT tfPotentialClear_destroy ( struct tfPotentialClearHandle * handle )

Destroy an instance.

Parameters

handle populated handle

Returns: S_OK on success

◆ tfPotentialClear_init()

HRESULT tfPotentialClear_init	(	struct tfPotentialClearHandle *	handle,
		tfPotentialClearHandleFcn *	fcn )

Initialize an instance.

Parameters

handle	handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotentialEval_ByParticle_destroy()

HRESULT tfPotentialEval_ByParticle_destroy ( struct tfPotentialEval_ByParticleHandle * handle )

Destroy an instance.

Parameters

handle populated handle

Returns: S_OK on success

◆ tfPotentialEval_ByParticle_init()

HRESULT tfPotentialEval_ByParticle_init	(	struct tfPotentialEval_ByParticleHandle *	handle,
		tfPotentialEval_ByParticleHandleFcn *	fcn )

Initialize an instance.

Parameters

handle	handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotentialEval_ByParticles3_destroy()

HRESULT tfPotentialEval_ByParticles3_destroy ( struct tfPotentialEval_ByParticles3Handle * handle )

Destroy an instance.

Parameters

handle populated handle

Returns: S_OK on success

◆ tfPotentialEval_ByParticles3_init()

HRESULT tfPotentialEval_ByParticles3_init	(	struct tfPotentialEval_ByParticles3Handle *	handle,
		tfPotentialEval_ByParticles3HandleFcn *	fcn )

Initialize an instance.

Parameters

handle	handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotentialEval_ByParticles4_destroy()

HRESULT tfPotentialEval_ByParticles4_destroy ( struct tfPotentialEval_ByParticles4Handle * handle )

Destroy an instance.

Parameters

handle populated handle

Returns: S_OK on success

◆ tfPotentialEval_ByParticles4_init()

HRESULT tfPotentialEval_ByParticles4_init	(	struct tfPotentialEval_ByParticles4Handle *	handle,
		tfPotentialEval_ByParticles4HandleFcn *	fcn )

Initialize an instance.

Parameters

handle	handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotentialEval_ByParticles_destroy()

HRESULT tfPotentialEval_ByParticles_destroy ( struct tfPotentialEval_ByParticlesHandle * handle )

Destroy an instance.

Parameters

handle populated handle

Returns: S_OK on success

◆ tfPotentialEval_ByParticles_init()

HRESULT tfPotentialEval_ByParticles_init	(	struct tfPotentialEval_ByParticlesHandle *	handle,
		tfPotentialEval_ByParticlesHandleFcn *	fcn )

Initialize an instance.

Parameters

handle	handle to populate
fcn	evaluation function

Returns: S_OK on success

◆ tfPotentialFlags_init()

HRESULT tfPotentialFlags_init ( struct tfPotentialFlagsHandle * handle )

Initialize an instance.

Parameters

handle handle to populate

Returns: S_OK on success

◆ tfPotentialKind_init()

HRESULT tfPotentialKind_init ( struct tfPotentialKindHandle * handle )

Initialize an instance.

Parameters

handle handle to populate

Returns: S_OK on success

Data Structures

Typedefs

Functions

Function Documentation

◆ tfPotential_add()

◆ tfPotential_create_cosine_dihedral()

◆ tfPotential_create_coulomb()

◆ tfPotential_create_coulombR()

◆ tfPotential_create_custom()

◆ tfPotential_create_dpd()

◆ tfPotential_create_eval_ByParticle()

◆ tfPotential_create_eval_ByParticles()

◆ tfPotential_create_eval_ByParticles3()

◆ tfPotential_create_eval_ByParticles4()

◆ tfPotential_create_ewald()

◆ tfPotential_create_glj()

◆ tfPotential_create_harmonic()

◆ tfPotential_create_harmonic_angle()

◆ tfPotential_create_harmonic_dihedral()

◆ tfPotential_create_lennard_jones_12_6()

◆ tfPotential_create_lennard_jones_12_6_coulomb()

◆ tfPotential_create_linear()

◆ tfPotential_create_morse()

◆ tfPotential_create_overlapping_sphere()

◆ tfPotential_create_power()

◆ tfPotential_create_well()

◆ tfPotential_destroy()

◆ tfPotential_evalPart()

◆ tfPotential_evalParts2()

◆ tfPotential_evalParts3()

◆ tfPotential_evalParts4()

◆ tfPotential_evalPos()

◆ tfPotential_evalR()

◆ tfPotential_evalR0()

◆ tfPotential_fevalPart()

◆ tfPotential_fevalParts2()

◆ tfPotential_fevalParts3()

◆ tfPotential_fevalParts4()

◆ tfPotential_fevalPos()

◆ tfPotential_fevalR()

◆ tfPotential_fevalR0()

◆ tfPotential_fromString()

◆ tfPotential_getBound()

◆ tfPotential_getConstituents()

◆ tfPotential_getFlags()

◆ tfPotential_getKind()

◆ tfPotential_getMax()

◆ tfPotential_getMin()

◆ tfPotential_getName()

◆ tfPotential_getPeriodic()

◆ tfPotential_getR0()

◆ tfPotential_getRSquare()

◆ tfPotential_getShifted()

◆ tfPotential_hasClearFcn()

◆ tfPotential_removeClearFcn()

◆ tfPotential_setBound()

◆ tfPotential_setClearFcn()

◆ tfPotential_setFlags()

◆ tfPotential_setName()

◆ tfPotential_setR0()

◆ tfPotential_toString()

◆ tfPotentialClear_destroy()

◆ tfPotentialClear_init()

◆ tfPotentialEval_ByParticle_destroy()

◆ tfPotentialEval_ByParticle_init()

◆ tfPotentialEval_ByParticles3_destroy()

◆ tfPotentialEval_ByParticles3_init()

◆ tfPotentialEval_ByParticles4_destroy()

◆ tfPotentialEval_ByParticles4_init()

◆ tfPotentialEval_ByParticles_destroy()

◆ tfPotentialEval_ByParticles_init()

◆ tfPotentialFlags_init()

◆ tfPotentialKind_init()