/** * This source file contains everything that is in freesasa.h * interface and does not have a natural home in any of the other * source files. */ #if HAVE_CONFIG_H #include #endif #include #include #include #include "freesasa_internal.h" #ifdef PACKAGE_VERSION const char *freesasa_version = PACKAGE_VERSION; #else const char *freesasa_version = ""; #endif #ifdef PACKAGE_STRING const char *freesasa_string = PACKAGE_STRING; #else const char *freesasa_string = "FreeSASA"; #endif /* Allows compilation with different defaults depending on USE_THREADS. but still exposing the value in a header that doesn't depend on USE_THREADS */ #if USE_THREADS #define DEF_NUMBER_THREADS 2 #else #define DEF_NUMBER_THREADS 1 #endif const int FREESASA_DEF_NUMBER_THREADS = DEF_NUMBER_THREADS; const freesasa_parameters freesasa_default_parameters = { FREESASA_DEF_ALGORITHM, FREESASA_DEF_PROBE_RADIUS, FREESASA_DEF_SR_N, FREESASA_DEF_LR_N, DEF_NUMBER_THREADS}; static freesasa_result * result_new(int n) { freesasa_result *result = malloc(sizeof(freesasa_result)); if (result == NULL) { mem_fail(); return NULL; } result->sasa = malloc(sizeof(double) * n); if (result->sasa == NULL) { mem_fail(); freesasa_result_free(result); return NULL; } result->n_atoms = n; return result; } void freesasa_result_free(freesasa_result *r) { if (r) { free(r->sasa); free(r); } } freesasa_result * freesasa_calc(const coord_t *c, const double *radii, const freesasa_parameters *parameters) { freesasa_result *result; int ret = FREESASA_SUCCESS, i; assert(c); assert(radii); result = result_new(freesasa_coord_n(c)); if (result == NULL) { fail_msg(""); return NULL; } if (parameters == NULL) parameters = &freesasa_default_parameters; switch (parameters->alg) { case FREESASA_SHRAKE_RUPLEY: ret = freesasa_shrake_rupley(result->sasa, c, radii, parameters); break; case FREESASA_LEE_RICHARDS: ret = freesasa_lee_richards(result->sasa, c, radii, parameters); break; default: assert(0); /* should never get here */ break; } if (ret == FREESASA_FAIL) { freesasa_result_free(result); return NULL; } result->total = 0; for (i = 0; i < freesasa_coord_n(c); ++i) { result->total += result->sasa[i]; } result->parameters = *parameters; return result; } freesasa_result * freesasa_calc_coord(const double *xyz, const double *radii, int n, const freesasa_parameters *parameters) { coord_t *coord = NULL; freesasa_result *result = NULL; assert(xyz); assert(radii); assert(n > 0); coord = freesasa_coord_new_linked(xyz, n); if (coord != NULL) result = freesasa_calc(coord, radii, parameters); if (result == NULL) fail_msg(""); freesasa_coord_free(coord); return result; } freesasa_result * freesasa_calc_structure(const freesasa_structure *structure, const freesasa_parameters *parameters) { assert(structure); return freesasa_calc(freesasa_structure_xyz(structure), freesasa_structure_radius(structure), parameters); } freesasa_node * freesasa_calc_tree(const freesasa_structure *structure, const freesasa_parameters *parameters, const char *name) { freesasa_node *tree = NULL; freesasa_result *result; assert(structure); result = freesasa_calc(freesasa_structure_xyz(structure), freesasa_structure_radius(structure), parameters); if (result != NULL) { tree = freesasa_tree_init(result, structure, name); } else { fail_msg(""); } if (tree == NULL) { fail_msg(""); } freesasa_result_free(result); return tree; } static inline void count_err(int return_value, int *n_err) { if (return_value == FREESASA_FAIL) { (*n_err)++; } } int freesasa_tree_export(FILE *file, freesasa_node *root, int options) { int n_err = 0; assert(freesasa_node_type(root) == FREESASA_NODE_ROOT); if (options & FREESASA_LOG) { count_err(freesasa_write_log(file, root), &n_err); } if (options & FREESASA_RES) { count_err(freesasa_write_res(file, root), &n_err); } if (options & FREESASA_SEQ) { count_err(freesasa_write_seq(file, root), &n_err); } if (options & FREESASA_PDB) { count_err(freesasa_write_pdb(file, root), &n_err); } if (options & FREESASA_RSA) { count_err(freesasa_write_rsa(file, root, options), &n_err); } if (options & FREESASA_JSON) { #if USE_JSON count_err(freesasa_write_json(file, root, options), &n_err); #else return fail_msg("library was built without support for JSON output"); #endif } if (options & FREESASA_XML) { #if USE_XML count_err(freesasa_write_xml(file, root, options), &n_err); #else return fail_msg("library was built without support for XML output"); #endif } if (n_err > 0) { return fail_msg("there were errors when writing output"); } return FREESASA_SUCCESS; } freesasa_result * freesasa_result_clone(const freesasa_result *result) { freesasa_result *clone = result_new(result->n_atoms); if (clone == NULL) { fail_msg(""); return NULL; } clone->n_atoms = result->n_atoms; clone->total = result->total; clone->parameters = result->parameters; memcpy(clone->sasa, result->sasa, sizeof(double) * clone->n_atoms); return clone; } const char * freesasa_alg_name(freesasa_algorithm alg) { switch (alg) { case FREESASA_SHRAKE_RUPLEY: return "Shrake & Rupley"; case FREESASA_LEE_RICHARDS: return "Lee & Richards"; default: // This should never happen assert(0 && "Illegal algorithm"); return "Unknown algorithm"; } }