Functions
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

C header for interfacing with ddx.

Definition in file ddx.h.

Functions

Detailed Description