C Interface

Generic quantities
void	ddx_get_banner (char *banner, int maxlen)
int	ddx_supported_lebedev_grids (int maxlen, int *grids)
void	ddx_scaled_ylm (const void *ddx, int lmax, const double *x, int sphere, double *ylm)

Allocate and manage the ddX error object
void *	ddx_allocate_error ()
int	ddx_get_error_flag (const void *error)
void	ddx_get_error_message (const void *error, char *message, int maxlen)

Allocate and manage the ddX electrostatics object
void *	ddx_allocate_electrostatics (void *ddx, void *error)
void	ddx_multipole_electrostatics (void *ddx, int nsph, int nmultipoles, const double *multipoles, void *electrostatics, void *error)
void	ddx_deallocate_electrostatics (void *electrostatics, void *error)

Allocate and manage the ddx model object
void *	ddx_allocate_model (int model, int enable_force, double solvent_epsilon, double solvent_kappa, double eta, double shift, int lmax, int n_lebedev, int incore, int maxiter, int jacobi_n_diis, int enable_fmm, int fmm_multipole_lmax, int fmm_local_lmax, int n_proc, int n_spheres, const double *sphere_centres, const double *sphere_radii, int length_logfile, const char *logfile, void *error)
void	ddx_deallocate_model (void *ddx, void *error)

Getters for properties of the state object
void	ddx_get_logfile (const void *ddx, char *logfile, int maxlen)
int	ddx_get_enable_fmm (const void *ddx)
int	ddx_get_enable_force (const void *ddx)
int	ddx_get_jacobi_n_diis (const void *ddx)
int	ddx_get_lmax (const void *ddx)
int	ddx_get_incore (const void *ddx)
int	ddx_get_maxiter (const void *ddx)
int	ddx_get_model (const void *ddx)
int	ddx_get_n_lebedev (const void *ddx)
int	ddx_get_n_proc (const void *ddx)
int	ddx_get_n_spheres (const void *ddx)
int	ddx_get_fmm_local_lmax (const void *ddx)
int	ddx_get_fmm_multipole_lmax (const void *ddx)
double	ddx_get_solvent_epsilon (const void *ddx)
double	ddx_get_eta (const void *ddx)
double	ddx_get_solvent_kappa (const void *ddx)
double	ddx_get_shift (const void *ddx)
void	ddx_get_sphere_charges (const void *ddx, int nsph, double *c_charge)
void	ddx_get_sphere_centres (const void *ddx, int nsph, double *c_csph)
void	ddx_get_sphere_radii (const void *ddx, int nsph, double *c_rsph)
int	ddx_get_n_basis (const void *ddx)
int	ddx_get_n_cav (const void *ddx)
void	ddx_get_cavity (const void *ddx, int ncav, double *c_ccav)

Allocate and manage the state object
void *	ddx_allocate_state (const void *ddx, void *error)
void	ddx_deallocate_state (void *state, void *error)
void	ddx_get_x (const void *state, int nbasis, int nsph, double *x)
int	ddx_get_x_niter (const void *state)
void	ddx_get_s (const void *state, int nbasis, int nsph, double *s)
int	ddx_get_s_niter (const void *state)
void	ddx_get_xi (const void *state, const void *ddx, int ncav, double *xi)
void	ddx_get_zeta_dip (const void *state, const void *ddx, int ncav, double *zeta_dip)

Model nonspecific setup and solution routines
double	ddx_ddsolve (const void *ddx, void *state, const void *electrostatics, int nbasis, int nsph, const double *psi, double tol, double *forces, const int read_guess, void *error)
void	ddx_setup (const void *ddx, void *state, const void *electrostatics, int nbasis, int nsph, const double *psi, void *error)
void	ddx_fill_guess (const void *ddx, void *state, double tol, void *error)
void	ddx_fill_guess_adjoint (const void *ddx, void *state, double tol, void *error)
void	ddx_solve (const void *ddx, void *state, double tol, void *error)
void	ddx_solve_adjoint (const void *ddx, void *state, double tol, void *error)
double	ddx_energy (const void *ddx, void *state, void *error)
void	ddx_solvation_force_terms (const void *ddx, void *state, void *electrostatics, int nsph, double *forces, void *error)
double	ddx_ddrun (const void *ddx, void *state, void *electrostatics, int nbasis, int nsph, double *psi, const double tol, double *forces, int read_guess, void *error)

Problem setup and solution routines
void	ddx_cosmo_setup (const void *ddx, void *state, int ncav, int nbasis, int nsph, const double *psi, const double *phi_cav, void *error)
void	ddx_cosmo_guess (const void *ddx, void *state, void *error)
void	ddx_cosmo_guess_adjoint (const void *ddx, void *state, void *error)
void	ddx_cosmo_solve (const void *ddx, void *state, double tol, void *error)
void	ddx_cosmo_solve_adjoint (const void *ddx, void *state, double tol, void *error)
double	ddx_cosmo_energy (const void *ddx, void *state, void *error)
void	ddx_cosmo_solvation_force_terms (const void *ddx, void *state, int nsph, int ncav, const double *e_cav, double *forces, void *error)
void	ddx_pcm_setup (const void *ddx, void *state, int ncav, int nbasis, int nsph, const double *psi, const double *phi_cav, void *error)
void	ddx_pcm_guess (const void *ddx, void *state, void *error)
void	ddx_pcm_guess_adjoint (const void *ddx, void *state, void *error)
void	ddx_pcm_solve (const void *ddx, void *state, double tol, void *error)
void	ddx_pcm_solve_adjoint (const void *ddx, void *state, double tol, void *error)
double	ddx_pcm_energy (const void *ddx, void *state, void *error)
void	ddx_pcm_solvation_force_terms (const void *ddx, void *state, int nsph, int ncav, const double *e_cav, double *forces, void *error)
void	ddx_lpb_setup (const void *ddx, void *state, int ncav, int nbasis, int nsph, const double *psi, const double *phi_cav, const double *e_cav, void *error)
void	ddx_lpb_guess (const void *ddx, void *state, double tol, void *error)
void	ddx_lpb_guess_adjoint (const void *ddx, void *state, double tol, void *error)
void	ddx_lpb_solve (const void *ddx, void *state, double tol, void *error)
void	ddx_lpb_solve_adjoint (const void *ddx, void *state, double tol, void *error)
double	ddx_lpb_energy (const void *ddx, void *state, void *error)
void	ddx_lpb_solvation_force_terms (const void *ddx, void *state, int nsph, int ncav, const double *g_cav, double *forces, const void *error)

Multipolar solutes
void	ddx_multipole_electrostatics_0 (const void *ddx, int nsph, int ncav, int nmultipoles, const double *multipoles, double *phi_cav, void *error)
void	ddx_multipole_electrostatics_1 (const void *ddx, int nsph, int ncav, int nmultipoles, const double *multipoles, double *phi_cav, double *e_cav, void *error)
void	ddx_multipole_electrostatics_2 (const void *ddx, int nsph, int ncav, int nmultipoles, const double *multipoles, double *phi_cav, double *e_cav, double *g_cav, void *error)
void	ddx_multipole_psi (const void *ddx, int nbasis, int nsph, int nmultipoles, const double *multipoles, double *psi, void *error)
void	ddx_multipole_force_terms (const void *ddx, void *state, int nsph, int nmultipoles, const double *multipoles, double *forces, void *error)

Detailed Description

Header file defining the C interface of ddx.

Function Documentation

ddx_get_banner()

void ddx_get_banner	(	char *	banner,
		int	maxlen
	)

Fill the string banner with an informative header about ddx. At most maxlen characters will be copied, so use this to specify the number of characters the char array can hold.

ddx_supported_lebedev_grids()

int ddx_supported_lebedev_grids	(	int	maxlen,
		int *	grids
	)

Fill the grids array with the number of grid points of the supported lebedev grids. At most maxlen elements will be touched, so pass the size of the allocated integer array as maxlen. Returns the number of entries in grids actually altered. E.g. if the returned value is 5 the valid entries in the grid array after the call are grid[0], ..., grid[4].

ddx_scaled_ylm()

void ddx_scaled_ylm	(	const void *	ddx,
		int	lmax,
		const double *	x,
		int	sphere,
		double *	ylm
	)

With reference to a atomic sphere sphere of radius r centred at a compute:

  4π     |x - a|^l
------  ----------- Y_l^m(|x - a|)
2l + 1       r^l

where lmax should be identical to the value stored inside ddx or less.

ddx_allocate_error()

void * ddx_allocate_error

(

)

Allocate the ddX error.

ddx_get_error_flag()

int ddx_get_error_flag

(

const void *

error

)

Get the error flag stored inside the model (0 is no error). It is the responsibility of the user of DDX to regularly check for a non-zero error flag and take appropriate actions if an error is present.

ddx_get_error_message()

void ddx_get_error_message	(	const void *	error,
		char *	message,
		int	maxlen
	)

Store the error message corresponding to the most recent error inside the passed char array. at most maxlen characters are copied (so set this to the number of allocated characters in the passed array to avoid a buffer overflow.

ddx_allocate_electrostatics()

void * ddx_allocate_electrostatics	(	void *	ddx,
		void *	error
	)

Allocate the ddX electrostatics object.

ddx_multipole_electrostatics()

void ddx_multipole_electrostatics	(	void *	ddx,
		int	nsph,
		int	nmultipoles,
		const double *	multipoles,
		void *	electrostatics,
		void *	error
	)

Compute the electrostatic properties for a multipolar distribution

ddx_deallocate_electrostatics()

void ddx_deallocate_electrostatics	(	void *	electrostatics,
		void *	error
	)

Deallocate the ddX electrostatics object.

ddx_allocate_model()

void * ddx_allocate_model	(	int	model,
		int	enable_force,
		double	solvent_epsilon,
		double	solvent_kappa,
		double	eta,
		double	shift,
		int	lmax,
		int	n_lebedev,
		int	incore,
		int	maxiter,
		int	jacobi_n_diis,
		int	enable_fmm,
		int	fmm_multipole_lmax,
		int	fmm_local_lmax,
		int	n_proc,
		int	n_spheres,
		const double *	sphere_centres,
		const double *	sphere_radii,
		int	length_logfile,
		const char *	logfile,
		void *	error
	)

Allocate a ddx model object.

Parameters

model	Integer describing the model to use.
enable_force	If 1 enable force calculations
solvent_epsilon	Relative dielectric permittivity
solvent_kappa	Debye-Hückel parameter (inverse screening length)
eta	Regularization parameter for the regularised characteristic function chi_eta. Range [0,1]
shift	Shift for the regularized characteristic function chi_eta
lmax	Maximal degree of modelling spherical harmonics
n_lebedev	Number of Lebedev grid points to use
incore	If 1 store more large objects in memory
maxiter	Maximal number of iterations
jacobi_n_diis	Number of iterates stored in the DIIS space for acceleration
enable_fmm	If 1 enable the fast-multipole method for computations
fmm_multipole_lmax	Maximal degree of multipole spherical harmonics, ignored in case !enable_fmm. Value -1 means no far-field FFM interactions are computed.
fmm_local_lmax	Maximal degree of local spherical harmonics, ignored in case use_fmm=false. Value -1 means no local FFM interactions are computed.
n_proc	Number of processors to use
n_spheres	Number of cavity spheres
sphere_centres	The centres of the cavity spheres as a column-major (3, n_spheres) array.
sphere_radii	The radii of the spheres.
length_logfile	Length of the logfile name (0 if no log). Note that logs can be quite verbose for larger runs and should only be used for debugging.
logfile	The logfile name (empty if no log)
error	The ddX error object

ddx_deallocate_model()

void ddx_deallocate_model	(	void *	ddx,
		void *	error
	)

Deallocate the model object

ddx_get_logfile()

void ddx_get_logfile	(	const void *	ddx,
		char *	logfile,
		int	maxlen
	)

Copy the logfile used by the model to the passed logfile array. At most maxlen characters are copied.

ddx_get_enable_fmm()

int ddx_get_enable_fmm

(

const void *

ddx

)

Return the current value of enable_fmm stored in the model.

ddx_get_enable_force()

int ddx_get_enable_force

(

const void *

ddx

)

Return the current value of enable_force stored in the model.

ddx_get_jacobi_n_diis()

int ddx_get_jacobi_n_diis

(

const void *

ddx

)

Return the current value of jacobi_n_diis stored in the model.

ddx_get_lmax()

int ddx_get_lmax

(

const void *

ddx

)

Return the current value of lmax stored in the model.

ddx_get_incore()

int ddx_get_incore

(

const void *

ddx

)

Return the current value of incore stored in the model.

ddx_get_maxiter()

int ddx_get_maxiter

(

const void *

ddx

)

Return the current value of maxiter stored in the model.

ddx_get_model()

int ddx_get_model

(

const void *

ddx

)

Return the current value of model stored in the model.

ddx_get_n_lebedev()

int ddx_get_n_lebedev

(

const void *

ddx

)

Return the current value of n_lebedev stored in the model.

ddx_get_n_proc()

int ddx_get_n_proc

(

const void *

ddx

)

Return the current value of n_proc stored in the model.

ddx_get_n_spheres()

int ddx_get_n_spheres

(

const void *

ddx

)

Return the current value of n_spheres stored in the model.

ddx_get_fmm_local_lmax()

int ddx_get_fmm_local_lmax

(

const void *

ddx

)

Return the current value of fmm_local_lmax stored in the model.

ddx_get_fmm_multipole_lmax()

int ddx_get_fmm_multipole_lmax

(

const void *

ddx

)

Return the current value of fmm_multipole_lmax stored in the model.

ddx_get_solvent_epsilon()

double ddx_get_solvent_epsilon

(

const void *

ddx

)

Return the current value of solvent_epsilon stored in the model.

ddx_get_eta()

double ddx_get_eta

(

const void *

ddx

)

Return the current value of eta stored in the model.

ddx_get_solvent_kappa()

double ddx_get_solvent_kappa

(

const void *

ddx

)

Return the current value of solvent_kappa stored in the model.

ddx_get_shift()

double ddx_get_shift

(

const void *

ddx

)

Return the current value of shift stored in the model.

ddx_get_sphere_charges()

void ddx_get_sphere_charges	(	const void *	ddx,
		int	nsph,
		double *	c_charge
	)

Store the current values of sphere_charges into the passed pointer location. The pointer should refer to the memory location of an array of size (nsph). Data will be stored in column-major format.

ddx_get_sphere_centres()

void ddx_get_sphere_centres	(	const void *	ddx,
		int	nsph,
		double *	c_csph
	)

Store the current values of sphere_centres into the passed pointer location. The pointer should refer to the memory location of an array of size (nsph). Data will be stored in column-major format.

ddx_get_sphere_radii()

void ddx_get_sphere_radii	(	const void *	ddx,
		int	nsph,
		double *	c_rsph
	)

Store the current values of sphere_radii into the passed pointer location. The pointer should refer to the memory location of an array of size (nsph). Data will be stored in column-major format.

ddx_get_n_basis()

int ddx_get_n_basis

(

const void *

ddx

)

Return the current value of n_basis stored in the model.

ddx_get_n_cav()

int ddx_get_n_cav

(

const void *

ddx

)

Return the current value of n_cav stored in the model.

ddx_get_cavity()

void ddx_get_cavity	(	const void *	ddx,
		int	ncav,
		double *	c_ccav
	)

Store the current values of cavity into the passed pointer location. The pointer should refer to the memory location of an array of size (ncav). Data will be stored in column-major format.

ddx_allocate_state()

void * ddx_allocate_state	(	const void *	ddx,
		void *	error
	)

Allocate an empty state from a model

ddx_deallocate_state()

void ddx_deallocate_state	(	void *	state,
		void *	error
	)

Deallocate a state object

ddx_get_x()

void ddx_get_x	(	const void *	state,
		int	nbasis,
		int	nsph,
		double *	x
	)

Get the solution of the forward problem stored inside the state as a (nbasis, nsph) array in column-major ordering.

Parameters

state	DDX state
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
x	Output pointer

Note

This function just returns the data stored in the state, which only becomes valid once the appropriate ddx_cosmo_solve or ddx_pcm_solve have been called for the state.

ddx_get_x_niter()

int ddx_get_x_niter

(

const void *

state

)

Get the number of iterations which where needed to obtain the solution returned by ddx_get_x

ddx_get_s()

void ddx_get_s	(	const void *	state,
		int	nbasis,
		int	nsph,
		double *	s
	)

Get the solution of the adjoint problem stored inside the state as a (nbasis, nsph) array in column-major ordering.

Parameters

state	DDX state
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
s	Output pointer

Note

This function just returns the data stored in the state, which only becomes valid once the appropriate ddx_cosmo_solve_adjoint or ddx_pcm_solve_adjoint have been called for the state.

ddx_get_s_niter()

int ddx_get_s_niter

(

const void *

state

)

Get the number of iterations which where needed to obtain the adjoint solution returned by ddx_get_s

ddx_get_xi()

void ddx_get_xi	(	const void *	state,
		const void *	ddx,
		int	ncav,
		double *	xi
	)

Return the xi, the adjoint solution s projected onto the cavity points.

Parameters

state	DDX state
ddx	DDX model
ncav	Number of cavity points
xi	Array to be filled with ncav

ddx_get_zeta_dip()

void ddx_get_zeta_dip	(	const void *	state,
		const void *	ddx,
		int	ncav,
		double *	zeta_dip
	)

Return the zeta_dip, the dipolar contribution of the LPB adjoint solution, at the cavity points. The pointer should refer to the memory location of an array of size (3, ncav). Data will be stored in column-major format.

Parameters

state	DDX state
ddx	DDX model
ncav	Number of cavity points
zeta_dip	Array to be filled with ncav

ddx_ddsolve()

double ddx_ddsolve	(	const void *	ddx,
		void *	state,
		const void *	electrostatics,
		int	nbasis,
		int	nsph,
		const double *	psi,
		double	tol,
		double *	forces,
		const int	read_guess,
		void *	error
	)

Solve everything and return the energy.

Parameters

ddx	DDX model
state	DDX state
electrostatics	DDX electrostatic properties container
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
psi	Psi array (nbasis, nsph)-shaped array (in column-major ordering)
tol	Tolerance for the linear system solver
forces	Force array
read_guess	Flag for guess, if different from zero the guess is read from the state
error	DDX error

ddx_setup()

void ddx_setup	(	const void *	ddx,
		void *	state,
		const void *	electrostatics,
		int	nbasis,
		int	nsph,
		const double *	psi,
		void *	error
	)

In-place adjust the guess inside the state. Setup a problem in the passed state.

Parameters

ddx	DDX model
state	DDX state
electrostatics	DDX electrostatic properties container
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
psi	Psi array (nbasis, nsph)-shaped array (in column-major ordering)
error	DDX error

ddx_fill_guess()

void ddx_fill_guess	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

In-place adjust the guess inside the state. Avoid calling this step if you want to use the currently stored solution as an initial guess

ddx_fill_guess_adjoint()

void ddx_fill_guess_adjoint	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

In-place adjust the adjoint guess inside the state. problem. Avoid calling this step if you want to use the currently stored solution as an initial guess

ddx_solve()

void ddx_solve	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

Solve the forward problem.

Parameters

state	DDX state
ddx	DDX model
tol	Tolerance up to which the problem is solved
error	DDX error

ddx_solve_adjoint()

void ddx_solve_adjoint	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

Solve the adjoint COSMO problem.

Parameters

state	DDX state
ddx	DDX model
tol	Tolerance up to which the problem is solved
error	DDX error

ddx_energy()

double ddx_energy	(	const void *	ddx,
		void *	state,
		void *	error
	)

Compute the solvation energy.

Parameters

state	DDX state
ddx	DDX model
error	DDX ERROR

ddx_solvation_force_terms()

void ddx_solvation_force_terms	(	const void *	ddx,
		void *	state,
		void *	electrostatics,
		int	nsph,
		double *	forces,
		void *	error
	)

Compute the solvation force terms.

Parameters

ddx	DDX model
state	DDX state
electrostatics	DDX electrostatic properties container
nsph	Number of cavity spheres
forces	Output force array (3, nsph) in column-major order
error	DDX error

ddx_ddrun()

double ddx_ddrun	(	const void *	ddx,
		void *	state,
		void *	electrostatics,
		int	nbasis,
		int	nsph,
		double *	psi,
		const double	tol,
		double *	forces,
		int	read_guess,
		void *	error
	)

Run all the steps of a ddX calculation and return energy and, if requested, forces.

Parameters

ddx	DDX model
state	DDX state
electrostatics	DDX electrostatic properties container
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
psi	Psi array (nbasis, nsph)-shaped array (in column-major ordering)
tol	Tolerance up to which the problem is solved
forces	Output force array (3, nsph) in column-major order
read_guess	Guess control flag: 0 for default guess, 1 for using the content of DDX state for the guess.
error	DDX error

ddx_cosmo_setup()

void ddx_cosmo_setup	(	const void *	ddx,
		void *	state,
		int	ncav,
		int	nbasis,
		int	nsph,
		const double *	psi,
		const double *	phi_cav,
		void *	error
	)

Setup a COSMO problem in the passed state.

Parameters

ddx	DDX model
state	DDX state
ncav	Number of cavity points
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
psi	Psi array (nbasis, nsph)-shaped array (in column-major ordering)
phi_cav	Phi array adjoint (ncav, )-shaped array

ddx_cosmo_guess()

void ddx_cosmo_guess	(	const void *	ddx,
		void *	state,
		void *	error
	)

In-place adjust the guess inside the state, getting ready to solve a COSMO problem. Avoid calling this step if you want to use the currently stored solution as an initial guess

ddx_cosmo_guess_adjoint()

void ddx_cosmo_guess_adjoint	(	const void *	ddx,
		void *	state,
		void *	error
	)

In-place adjust the guess inside the state, getting ready to solve an adjoint COSMO problem. Avoid calling this step if you want to use the currently stored solution as an initial guess

ddx_cosmo_solve()

void ddx_cosmo_solve	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

Solve the COSMO problem.

Parameters

state	DDX state
ddx	DDX model
tol	Tolerance up to which the problem is solved
error	DDX error

ddx_cosmo_solve_adjoint()

void ddx_cosmo_solve_adjoint	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

Solve the adjoint COSMO problem.

Parameters

state	DDX state
ddx	DDX model
tol	Tolerance up to which the problem is solved
error	DDX error

ddx_cosmo_energy()

double ddx_cosmo_energy	(	const void *	ddx,
		void *	state,
		void *	error
	)

Compute COSMO energy (without any scaling by (epsilon - 1) / epsilon or similar).

Parameters

state	DDX state
ddx	DDX model
error	DDX ERROR

ddx_cosmo_solvation_force_terms()

void ddx_cosmo_solvation_force_terms	(	const void *	ddx,
		void *	state,
		int	nsph,
		int	ncav,
		const double *	e_cav,
		double *	forces,
		void *	error
	)

Compute the COSMO force terms.

Parameters

ddx	DDX model
state	DDX state
nsph	Number of cavity spheres
e_cav	Electric field
forces	Output force array (3, nsph) in column-major order
error	DDX error

ddx_pcm_setup()

void ddx_pcm_setup	(	const void *	ddx,
		void *	state,
		int	ncav,
		int	nbasis,
		int	nsph,
		const double *	psi,
		const double *	phi_cav,
		void *	error
	)

Setup a PCM problem in the passed state.

Parameters

ddx	DDX model
state	DDX state
ncav	Number of cavity points
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
psi	Psi array (nbasis, nsph)-shaped array (in column-major ordering)
phi_cav	Phi array (ncav, )-shaped array
error	DDX error

ddx_pcm_guess()

void ddx_pcm_guess	(	const void *	ddx,
		void *	state,
		void *	error
	)

In-place adjust the guess inside the state, getting ready to solve a PCM problem. Avoid calling this step if you want to use the currently stored solution as an initial guess

ddx_pcm_guess_adjoint()

void ddx_pcm_guess_adjoint	(	const void *	ddx,
		void *	state,
		void *	error
	)

In-place adjust the guess inside the state, getting ready to solve an adjoint PCM problem. Avoid calling this step if you want to use the currently stored solution as an initial guess

ddx_pcm_solve()

void ddx_pcm_solve	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

Solve the forward PCM problem.

Parameters

state	DDX state
ddx	DDX model
error	DDX error
tol	Tolerance up to which the problem is solved

ddx_pcm_solve_adjoint()

void ddx_pcm_solve_adjoint	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

Solve the adjoint PCM problem.

Parameters

state	DDX state
ddx	DDX model
error	DDX error
tol	Tolerance up to which the problem is solved

ddx_pcm_energy()

double ddx_pcm_energy	(	const void *	ddx,
		void *	state,
		void *	error
	)

Compute PCM energy

Parameters

state	DDX state
error	DDX error
ddx	DDX model

ddx_pcm_solvation_force_terms()

void ddx_pcm_solvation_force_terms	(	const void *	ddx,
		void *	state,
		int	nsph,
		int	ncav,
		const double *	e_cav,
		double *	forces,
		void *	error
	)

Compute the PCM force terms.

Parameters

ddx	DDX model
state	DDX state
nsph	Number of cavity spheres
e_cav	Electric field
forces	Output force array (3, nsph) in column-major order
error	DDX error

ddx_lpb_setup()

void ddx_lpb_setup	(	const void *	ddx,
		void *	state,
		int	ncav,
		int	nbasis,
		int	nsph,
		const double *	psi,
		const double *	phi_cav,
		const double *	e_cav,
		void *	error
	)

Setup a LPB problem in the passed state.

Parameters

ddx	DDX model
state	DDX state
ncav	Number of cavity points
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
psi	Psi array (nbasis, nsph)-shaped array (in column-major ordering)
phi_cav	Phi array (ncav, )-shaped array
e_cav	Electric field generated by multipoles: (3, ncav)-shaped array (column major)
error	DDX error

ddx_lpb_guess()

void ddx_lpb_guess	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

In-place adjust the guess inside the state, getting ready to solve a LPB problem. Avoid calling this step if you want to use the currently stored solution as an initial guess. tol is the tolerance for solving a simplified initial-guess problem. The same tolerance as for the ddx_lpb_solve call should be chosen.

ddx_lpb_guess_adjoint()

void ddx_lpb_guess_adjoint	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

In-place adjust the guess inside the state, getting ready to solve an adjoint LPB problem. Avoid calling this step if you want to use the currently stored solution as an initial guess. tol is the tolerance for solving a simplified initial-guess problem. The same tolerance as for the ddx_lpb_solve call should be chosen.

ddx_lpb_solve()

void ddx_lpb_solve	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

Solve the forward LPB problem.

Parameters

state	DDX state
ddx	DDX model
error	DDX error
tol	Tolerance up to which the problem is solved

ddx_lpb_solve_adjoint()

void ddx_lpb_solve_adjoint	(	const void *	ddx,
		void *	state,
		double	tol,
		void *	error
	)

Solve the adjoint LPB problem.

Parameters

state	DDX state
ddx	DDX model
error	DDX error
tol	Tolerance up to which the problem is solved

ddx_lpb_energy()

double ddx_lpb_energy	(	const void *	ddx,
		void *	state,
		void *	error
	)

Compute LPB energy

Parameters

state	DDX state
error	DDX error
ddx	DDX model

ddx_lpb_solvation_force_terms()

void ddx_lpb_solvation_force_terms	(	const void *	ddx,
		void *	state,
		int	nsph,
		int	ncav,
		const double *	g_cav,
		double *	forces,
		const void *	error
	)

Compute the LPB force terms.

Parameters

ddx	DDX model
state	DDX state
nsph	Number of cavity spheres
g_cav	Electric field gradient
forces	Output force array (3, nsph) in column-major order
error	DDX error

ddx_multipole_electrostatics_0()

void ddx_multipole_electrostatics_0	(	const void *	ddx,
		int	nsph,
		int	ncav,
		int	nmultipoles,
		const double *	multipoles,
		double *	phi_cav,
		void *	error
	)

Build potential generated by a multipolar charge distribution.

Parameters

ddx	DDX model
nsph	Number of cavity spheres
ncav	Number of cavity points
nmultipoles	Total number of multipoles. If multipoles up to mmax are used, this is (mmax+1)^2. E.g. for charges, dipoles and quadrupoles (mmax=2), this is 9.
multipoles	Multipoles (nmultipoles, nsph)-shaped array in column-major order.
phi_cav	Potential (phi) generated by multipoles: (ncav, )-shaped array
error	DDX error

ddx_multipole_electrostatics_1()

void ddx_multipole_electrostatics_1	(	const void *	ddx,
		int	nsph,
		int	ncav,
		int	nmultipoles,
		const double *	multipoles,
		double *	phi_cav,
		double *	e_cav,
		void *	error
	)

Build potential and electric field generated by a multipolar charge distribution.

Parameters

ddx	DDX model
nsph	Number of cavity spheres
ncav	Number of cavity points
nmultipoles	Total number of multipoles. If multipoles up to mmax are used, this is (mmax+1)^2. E.g. for charges, dipoles and quadrupoles (mmax=2), this is 9.
multipoles	Multipoles (nmultipoles, nsph)-shaped array in column-major order.
phi_cav	Potential (phi) generated by multipoles: (ncav, )-shaped array
e_cav	Electric field generated by multipoles: (3, ncav)-shaped array (column major)
error	DDX error

ddx_multipole_electrostatics_2()

void ddx_multipole_electrostatics_2	(	const void *	ddx,
		int	nsph,
		int	ncav,
		int	nmultipoles,
		const double *	multipoles,
		double *	phi_cav,
		double *	e_cav,
		double *	g_cav,
		void *	error
	)

Build potential, electric field and field gradient generated by a multipolar charge distribution.

Parameters

ddx	DDX model
nsph	Number of cavity spheres
ncav	Number of cavity points
nmultipoles	Total number of multipoles. If multipoles up to mmax are used, this is (mmax+1)^2. E.g. for charges, dipoles and quadrupoles (mmax=2), this is 9.
multipoles	Multipoles (nmultipoles, nsph)-shaped array in column-major order.
phi_cav	Potential (phi) generated by multipoles: (ncav, )-shaped array
e_cav	Electric field generated by multipoles: (3, ncav)-shaped array (column major)
g_cav	Electric field gradient gen. by multipoles: (3, 3, ncav)-shaped array (column major)
error	DDX error

ddx_multipole_psi()

void ddx_multipole_psi	(	const void *	ddx,
		int	nbasis,
		int	nsph,
		int	nmultipoles,
		const double *	multipoles,
		double *	psi,
		void *	error
	)

Build the Psi generated by a multipolar charge distribution

Parameters

ddx	DDX model
nbasis	Number of basis functions used by DDX
nsph	Number of cavity spheres
nmultipoles	Total number of multipoles. If multipoles up to mmax are used, this is (mmax+1)^2. E.g. for charges, dipoles and quadrupoles (mmax=2), this is 9.
multipoles	Multipoles (nmultipoles, nsph)-shaped array in column-major order.
psi	Psi array (nbasis, nsph)-shaped array (column major)
error	DDX error

ddx_multipole_force_terms()

void ddx_multipole_force_terms	(	const void *	ddx,
		void *	state,
		int	nsph,
		int	nmultipoles,
		const double *	multipoles,
		double *	forces,
		void *	error
	)

Compute the force terms generated by a multipolar charge distribution

Parameters

ddx	DDX model
state	DDX state
nsph	Number of cavity spheres
nmultipoles	Total number of multipoles. If multipoles up to mmax are used, this is (mmax+1)^2. E.g. for charges, dipoles and quadrupoles (mmax=2), this is 9.
multipoles	Multipoles (nmultipoles, nsph)-shaped array in column-major order.
forces	Output force array (3, nsph) in column-major order
error	DDX error