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cfreesasa.pxd
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cfreesasa.pxd
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from libc.stdio cimport FILE
cdef extern from "freesasa.h":
ctypedef enum freesasa_algorithm:
FREESASA_LEE_RICHARDS, FREESASA_SHRAKE_RUPLEY
ctypedef enum freesasa_verbosity:
FREESASA_V_NORMAL, FREESASA_V_NOWARNINGS, FREESASA_V_SILENT, FREESASA_V_DEBUG
ctypedef enum freesasa_atom_class:
FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_UNKNOWN
cdef int FREESASA_SUCCESS
cdef int FREESASA_FAIL
cdef int FREESASA_WARN
cdef int FREESASA_INCLUDE_HETATM
cdef int FREESASA_INCLUDE_HYDROGEN
cdef int FREESASA_SEPARATE_CHAINS
cdef int FREESASA_SEPARATE_MODELS
cdef int FREESASA_JOIN_MODELS
cdef int FREESASA_HALT_AT_UNKNOWN
cdef int FREESASA_SKIP_UNKNOWN
cdef int FREESASA_MAX_SELECTION_NAME
ctypedef struct freesasa_parameters:
freesasa_algorithm alg
double probe_radius
int shrake_rupley_n_points
int lee_richards_n_slices
int n_threads
ctypedef struct freesasa_result:
double total
double *sasa
int n_atoms
ctypedef struct freesasa_nodearea:
const char *name
double total
double main_chain
double side_chain
double polar
double apolar
double unknown
ctypedef struct freesasa_classifier:
pass
ctypedef struct freesasa_structure:
pass
ctypedef struct freesasa_selection:
pass
cdef extern const freesasa_parameters freesasa_default_parameters
cdef extern const freesasa_classifier freesasa_default_classifier
cdef extern const freesasa_classifier freesasa_residue_classifier
cdef extern const freesasa_classifier freesasa_naccess_classifier
cdef extern const freesasa_classifier freesasa_protor_classifier
cdef extern const freesasa_classifier freesasa_oons_classifier
freesasa_result* freesasa_calc_structure(const freesasa_structure *structure,
const freesasa_parameters *parameters)
freesasa_result* freesasa_calc_coord(const double *xyz,
const double *radii,
int n,
const freesasa_parameters *parameters)
void freesasa_result_free(freesasa_result *result)
freesasa_classifier* freesasa_classifier_from_file(FILE *file)
void freesasa_classifier_free(freesasa_classifier *classifier)
int freesasa_structure_chain_residues(const freesasa_structure *structure,
char chain,
int *first,
int *last)
double freesasa_classifier_radius(const freesasa_classifier *classifier,
const char *res_name,
const char *atom_name)
freesasa_atom_class freesasa_classifier_class(const freesasa_classifier *classifier,
const char *res_name,
const char *atom_name)
const char* freesasa_classifier_class2str(freesasa_atom_class the_class)
freesasa_selection * freesasa_selection_new(const char *command,
const freesasa_structure *structure,
const freesasa_result *result)
void freesasa_selection_free(freesasa_selection *selection)
const char * freesasa_selection_name(const freesasa_selection* selection)
const char * freesasa_selection_command(const freesasa_selection* selection)
double freesasa_selection_area(const freesasa_selection* selection)
int freesasa_selection_n_atoms(const freesasa_selection* selection)
int freesasa_write_pdb(FILE *output,
freesasa_result *result,
const freesasa_structure *structure)
int freesasa_per_residue_type(FILE *output,
freesasa_result *result,
const freesasa_structure *structure)
int freesasa_per_residue(FILE *output,
freesasa_result *result,
const freesasa_structure *structure)
int freesasa_set_verbosity(freesasa_verbosity v)
freesasa_verbosity freesasa_get_verbosity()
freesasa_structure* freesasa_structure_from_pdb(FILE *pdb,
const freesasa_classifier* classifier,
int options)
freesasa_structure** freesasa_structure_array(FILE *pdb,
int *n,
const freesasa_classifier* classifier,
int options)
freesasa_structure* freesasa_structure_new()
int freesasa_structure_n(freesasa_structure *structure)
void freesasa_structure_free(freesasa_structure* structure)
const double* freesasa_structure_radius(const freesasa_structure *structure)
void freesasa_structure_set_radius(freesasa_structure *structure,
const double *radii)
int freesasa_structure_add_atom(freesasa_structure *structure,
const char* atom_name,
const char* residue_name,
const char* residue_number,
char chain_label,
double x, double y, double z)
int freesasa_structure_add_atom_wopt(freesasa_structure *structure,
const char* atom_name,
const char* residue_name,
const char* residue_number,
char chain_label,
double x, double y, double z,
const freesasa_classifier *classifier,
int options)
const char* freesasa_structure_atom_name(const freesasa_structure *structure,
int i)
const char* freesasa_structure_atom_res_name(const freesasa_structure *structure,
int i)
const char* freesasa_structure_atom_res_number(const freesasa_structure *structure,
int i)
double freesasa_structure_atom_radius(const freesasa_structure *structure,
int i)
void freesasa_structure_atom_set_radius(const freesasa_structure *structure,
int i,
double radius)
char freesasa_structure_atom_chain(const freesasa_structure *structure, int i)
const double* freesasa_structure_coord_array(const freesasa_structure *structure)