#if HAVE_CONFIG_H #include #endif #include #include #include #include "classifier.h" #include "freesasa_internal.h" struct atom_properties { int is_polar; int is_bb; double radius; char *pdb_line; char chain; char *res_number; char *res_name; }; struct residue_properties { int n_atoms; char *number; freesasa_nodearea *reference; }; struct chain_properties { int n_residues; }; struct structure_properties { int n_chains; int n_atoms; int model; char *chain_labels; size_t cif_ref; freesasa_result *result; freesasa_selection **selection; // NULL terminated array }; struct result_properties { char *classified_by; freesasa_parameters parameters; int n_structures; }; struct freesasa_node { char *name; freesasa_nodetype type; union properties { struct atom_properties atom; struct residue_properties residue; struct chain_properties chain; struct structure_properties structure; struct result_properties result; } properties; freesasa_nodearea *area; freesasa_node *parent; freesasa_node *children; freesasa_node *next; }; const freesasa_nodearea freesasa_nodearea_null = {NULL, 0, 0, 0, 0, 0, 0}; static freesasa_node * node_new(const char *name) { freesasa_node *node = malloc(sizeof(freesasa_node)); if (node == NULL) { goto memerr; } node->name = NULL; node->type = FREESASA_NODE_ATOM; node->area = NULL; node->parent = NULL; node->children = NULL; node->next = NULL; if (name) { node->name = strdup(name); if (node->name == NULL) { goto memerr; } } return node; memerr: free(node); mem_fail(); return NULL; } static void node_free(freesasa_node *node) { freesasa_node *current = NULL, *next = NULL; freesasa_selection **sel = NULL; if (node != NULL) { current = node->children; while (current) { next = current->next; node_free(current); current = next; } free(node->name); free(node->area); switch (node->type) { case FREESASA_NODE_ATOM: free(node->properties.atom.pdb_line); free(node->properties.atom.res_name); free(node->properties.atom.res_number); break; case FREESASA_NODE_RESIDUE: free(node->properties.residue.reference); free(node->properties.residue.number); break; case FREESASA_NODE_STRUCTURE: free(node->properties.structure.chain_labels); freesasa_result_free(node->properties.structure.result); sel = node->properties.structure.selection; if (sel) { while (*sel) { freesasa_selection_free(*sel); ++sel; } } free(node->properties.structure.selection); break; case FREESASA_NODE_RESULT: free(node->properties.result.classified_by); break; default: break; } free(node); } } typedef freesasa_node *(*node_generator)(const freesasa_structure *, const freesasa_result *, int index); static int node_add_area(freesasa_node *node, const freesasa_structure *structure, const freesasa_result *result) { freesasa_node *child = NULL; if (node->type == FREESASA_NODE_RESULT || node->type == FREESASA_NODE_ATOM) { return FREESASA_SUCCESS; } node->area = malloc(sizeof(freesasa_nodearea)); if (node->area == NULL) { return mem_fail(); } *node->area = freesasa_nodearea_null; node->area->name = node->name; child = node->children; while (child) { freesasa_add_nodearea(node->area, child->area); child = child->next; } return FREESASA_SUCCESS; } static freesasa_node * node_gen_children(freesasa_node *parent, const freesasa_structure *structure, const freesasa_result *result, int first, int last, node_generator ng) { int i; freesasa_node *child, *first_child; first_child = ng(structure, result, first); if (first_child == NULL) { fail_msg(""); return NULL; } first_child->parent = parent; child = parent->children = first_child; for (i = first + 1; i <= last; ++i) { child->next = ng(structure, result, i); if (child->next == NULL) { fail_msg(""); return NULL; } child = child->next; child->parent = parent; } child->next = NULL; node_add_area(parent, structure, result); return first_child; } static freesasa_node * node_atom(const freesasa_structure *structure, const freesasa_result *result, int atom_index) { freesasa_node *atom = node_new(freesasa_structure_atom_name(structure, atom_index)); const char *line; if (atom == NULL) { fail_msg(""); return NULL; } atom->type = FREESASA_NODE_ATOM; atom->properties.atom.pdb_line = NULL; atom->properties.atom.res_number = NULL; atom->properties.atom.res_name = NULL; atom->properties.atom.is_polar = freesasa_structure_atom_class(structure, atom_index) == FREESASA_ATOM_POLAR; atom->properties.atom.is_bb = freesasa_atom_is_backbone(atom->name); atom->properties.atom.radius = freesasa_structure_atom_radius(structure, atom_index); atom->properties.atom.chain = freesasa_structure_atom_chain(structure, atom_index); atom->properties.atom.res_number = strdup(freesasa_structure_atom_res_number(structure, atom_index)); if (atom->properties.atom.res_number == NULL) { mem_fail(); goto cleanup; } atom->properties.atom.res_name = strdup(freesasa_structure_atom_res_name(structure, atom_index)); if (atom->properties.atom.res_name == NULL) { mem_fail(); goto cleanup; } line = freesasa_structure_atom_pdb_line(structure, atom_index); if (line != NULL) { atom->properties.atom.pdb_line = strdup(line); if (atom->properties.atom.pdb_line == NULL) { mem_fail(); goto cleanup; } } atom->area = malloc(sizeof(freesasa_nodearea)); if (atom->area == NULL) { mem_fail(); goto cleanup; } atom->area->name = atom->name; freesasa_atom_nodearea(atom->area, structure, result, atom_index); return atom; cleanup: node_free(atom); return NULL; } static freesasa_node * node_residue(const freesasa_structure *structure, const freesasa_result *result, int residue_index) { freesasa_node *residue = NULL; const freesasa_nodearea *ref; int first, last; residue = node_new(freesasa_structure_residue_name(structure, residue_index)); if (residue == NULL) { fail_msg(""); return NULL; } residue->type = FREESASA_NODE_RESIDUE; freesasa_structure_residue_atoms(structure, residue_index, &first, &last); residue->properties.residue.n_atoms = last - first + 1; residue->properties.residue.reference = NULL; residue->properties.residue.number = strdup(freesasa_structure_residue_number(structure, residue_index)); if (residue->properties.residue.number == NULL) { mem_fail(); goto cleanup; } ref = freesasa_structure_residue_reference(structure, residue_index); if (ref != NULL) { residue->properties.residue.reference = malloc(sizeof(freesasa_nodearea)); if (residue->properties.residue.reference == NULL) { mem_fail(); goto cleanup; } // TODO copy name string too *residue->properties.residue.reference = *ref; } if (node_gen_children(residue, structure, result, first, last, node_atom) == NULL) { goto cleanup; } return residue; cleanup: node_free(residue); return NULL; } static freesasa_node * node_chain(const freesasa_structure *structure, const freesasa_result *result, int chain_index) { const char *chains = freesasa_structure_chain_labels(structure); char name[2] = {chains[chain_index], '\0'}; freesasa_node *chain = NULL; int first_atom, last_atom, first_residue, last_residue; assert(strlen(chains) > chain_index); freesasa_structure_chain_atoms(structure, chains[chain_index], &first_atom, &last_atom); chain = node_new(name); if (chain == NULL) { fail_msg(""); return NULL; } chain->type = FREESASA_NODE_CHAIN; freesasa_structure_chain_residues(structure, name[0], &first_residue, &last_residue); chain->properties.chain.n_residues = last_residue - first_residue + 1; if (node_gen_children(chain, structure, result, first_residue, last_residue, node_residue) == NULL) { fail_msg(""); node_free(chain); return NULL; } return chain; } static freesasa_node * node_structure(const freesasa_structure *structure, const freesasa_result *result, int dummy_index) { freesasa_node *node = NULL; node = node_new(freesasa_structure_chain_labels(structure)); if (node == NULL) { fail_msg(""); return NULL; } node->type = FREESASA_NODE_STRUCTURE; node->properties.structure.n_chains = freesasa_structure_n_chains(structure); node->properties.structure.n_atoms = freesasa_structure_n(structure); node->properties.structure.result = NULL; node->properties.structure.selection = NULL; node->properties.structure.chain_labels = strdup(freesasa_structure_chain_labels(structure)); node->properties.structure.model = freesasa_structure_model(structure); node->properties.structure.cif_ref = freesasa_structure_cif_ref(structure); if (node->properties.structure.chain_labels == NULL) { mem_fail(); goto cleanup; } node->properties.structure.result = freesasa_result_clone(result); if (node->properties.structure.result == NULL) { fail_msg(""); goto cleanup; } if (node_gen_children(node, structure, result, 0, freesasa_structure_n_chains(structure) - 1, node_chain) == NULL) { fail_msg(""); goto cleanup; } return node; cleanup: node_free(node); return NULL; } freesasa_node * freesasa_tree_new(void) { freesasa_node *tree = node_new(NULL); if (tree != NULL) { tree->type = FREESASA_NODE_ROOT; } return tree; } freesasa_node * freesasa_tree_init(const freesasa_result *result, const freesasa_structure *structure, const char *name) { freesasa_node *tree = node_new(NULL); tree->type = FREESASA_NODE_ROOT; if (tree == NULL) { fail_msg(""); } else if (freesasa_tree_add_result(tree, result, structure, name) == FREESASA_FAIL) { fail_msg(""); freesasa_node_free(tree); tree = NULL; } return tree; } int freesasa_tree_add_result(freesasa_node *tree, const freesasa_result *result, const freesasa_structure *structure, const char *name) { freesasa_node *node = node_new(name); if (node == NULL) { goto cleanup; } node->type = FREESASA_NODE_RESULT; node->properties.result.n_structures = 1; node->properties.result.parameters = result->parameters; node->properties.result.classified_by = strdup(freesasa_structure_classifier_name(structure)); if (node->properties.result.classified_by == NULL) { mem_fail(); goto cleanup; } if (node_gen_children(node, structure, result, 0, 0, node_structure) == NULL) { goto cleanup; } node->next = tree->children; tree->children = node; return FREESASA_SUCCESS; cleanup: node_free(node); fail_msg(""); return FREESASA_FAIL; } int freesasa_tree_join(freesasa_node *tree1, freesasa_node **tree2) { freesasa_node *child; assert(tree1); assert(tree2); assert(*tree2); assert(tree1->type == FREESASA_NODE_ROOT); assert((*tree2)->type == FREESASA_NODE_ROOT); child = tree1->children; if (child != NULL) { while (child->next) child = child->next; child->next = (*tree2)->children; } else { tree1->children = (*tree2)->children; } // tree1 takes over ownership, tree2 is invalidated. free(*tree2); *tree2 = NULL; return FREESASA_SUCCESS; } int freesasa_node_free(freesasa_node *root) { if (root) { if (root->parent) return fail_msg("can't free node that isn't the root of its tree"); node_free(root); } return FREESASA_SUCCESS; } const freesasa_nodearea * freesasa_node_area(const freesasa_node *node) { assert(node->type != FREESASA_NODE_ROOT); return node->area; } freesasa_node * freesasa_node_children(freesasa_node *node) { return node->children; } freesasa_node * freesasa_node_next(freesasa_node *node) { return node->next; } freesasa_node * freesasa_node_parent(freesasa_node *node) { return node->parent; } freesasa_nodetype freesasa_node_type(const freesasa_node *node) { return node->type; } const char * freesasa_node_name(const freesasa_node *node) { return node->name; } const char * freesasa_node_classified_by(const freesasa_node *node) { assert(node->type == FREESASA_NODE_RESULT); return node->properties.result.classified_by; } int freesasa_node_atom_is_polar(const freesasa_node *node) { assert(node->type == FREESASA_NODE_ATOM); return node->properties.atom.is_polar; } int freesasa_node_atom_is_mainchain(const freesasa_node *node) { assert(node->type == FREESASA_NODE_ATOM); return node->properties.atom.is_bb; } double freesasa_node_atom_radius(const freesasa_node *node) { assert(node->type == FREESASA_NODE_ATOM); return node->properties.atom.radius; } const char * freesasa_node_atom_pdb_line(const freesasa_node *node) { assert(node->type == FREESASA_NODE_ATOM); return node->properties.atom.pdb_line; } const char * freesasa_node_atom_residue_number(const freesasa_node *node) { assert(node->type == FREESASA_NODE_ATOM); return node->properties.atom.res_number; } const char * freesasa_node_atom_residue_name(const freesasa_node *node) { assert(node->type == FREESASA_NODE_ATOM); return node->properties.atom.res_name; } char freesasa_node_atom_chain(const freesasa_node *node) { assert(node->type == FREESASA_NODE_ATOM); return node->properties.atom.chain; } int freesasa_node_residue_n_atoms(const freesasa_node *node) { assert(node->type == FREESASA_NODE_RESIDUE); return node->properties.residue.n_atoms; } const char * freesasa_node_residue_number(const freesasa_node *node) { assert(node->type == FREESASA_NODE_RESIDUE); return node->properties.residue.number; } const freesasa_nodearea * freesasa_node_residue_reference(const freesasa_node *node) { assert(node->type == FREESASA_NODE_RESIDUE); return node->properties.residue.reference; } int freesasa_node_chain_n_residues(const freesasa_node *node) { assert(node->type == FREESASA_NODE_CHAIN); return node->properties.chain.n_residues; } int freesasa_node_structure_n_chains(const freesasa_node *node) { assert(node->type == FREESASA_NODE_STRUCTURE); return node->properties.structure.n_chains; } int freesasa_node_structure_n_atoms(const freesasa_node *node) { assert(node->type == FREESASA_NODE_STRUCTURE); return node->properties.structure.n_atoms; } int freesasa_node_structure_model(const freesasa_node *node) { assert(node->type == FREESASA_NODE_STRUCTURE); return node->properties.structure.model; } const char * freesasa_node_structure_chain_labels(const freesasa_node *node) { assert(node->type == FREESASA_NODE_STRUCTURE); return node->properties.structure.chain_labels; } const freesasa_result * freesasa_node_structure_result(const freesasa_node *node) { assert(node->type == FREESASA_NODE_STRUCTURE); return node->properties.structure.result; } size_t freesasa_node_structure_cif_ref(const freesasa_node *node) { assert(node->type == FREESASA_NODE_STRUCTURE); return node->properties.structure.cif_ref; } int freesasa_node_structure_add_selection(freesasa_node *node, const freesasa_selection *selection) { int n_selections = 0; freesasa_selection **sel, **sel2; assert(node->type == FREESASA_NODE_STRUCTURE); sel = node->properties.structure.selection; // count number of selections if (sel) { sel2 = sel; while (*sel2) { ++n_selections; ++sel2; } } sel = realloc(sel, sizeof(freesasa_selection *) * (n_selections + 2)); if (sel == NULL) { return mem_fail(); } sel[n_selections] = freesasa_selection_clone(selection); if (sel[n_selections] == NULL) { return fail_msg(""); } sel[n_selections + 1] = NULL; node->properties.structure.selection = sel; return FREESASA_SUCCESS; } const freesasa_selection ** freesasa_node_structure_selections(const freesasa_node *node) { assert(node->type == FREESASA_NODE_STRUCTURE); return (const freesasa_selection **)node->properties.structure.selection; } const freesasa_parameters * freesasa_node_result_parameters(const freesasa_node *node) { assert(node->type == FREESASA_NODE_RESULT); return &node->properties.result.parameters; } int freesasa_atom_nodearea(freesasa_nodearea *area, const freesasa_structure *structure, const freesasa_result *result, int atom_index) { double a = result->sasa[atom_index]; *area = freesasa_nodearea_null; area->total = a; if (freesasa_atom_is_backbone(freesasa_structure_atom_name(structure, atom_index))) area->main_chain = a; else area->side_chain = a; switch (freesasa_structure_atom_class(structure, atom_index)) { case FREESASA_ATOM_APOLAR: area->apolar = a; break; case FREESASA_ATOM_POLAR: area->polar = a; break; case FREESASA_ATOM_UNKNOWN: area->unknown = a; break; } return FREESASA_SUCCESS; } void freesasa_add_nodearea(freesasa_nodearea *sum, const freesasa_nodearea *term) { sum->total += term->total; sum->side_chain += term->side_chain; sum->main_chain += term->main_chain; sum->polar += term->polar; sum->apolar += term->apolar; sum->unknown += term->unknown; } void freesasa_range_nodearea(freesasa_nodearea *area, const freesasa_structure *structure, const freesasa_result *result, int first_atom, int last_atom) { int i; freesasa_nodearea term = freesasa_nodearea_null; assert(area); assert(structure); assert(result); assert(first_atom <= last_atom); for (i = first_atom; i <= last_atom; ++i) { freesasa_atom_nodearea(&term, structure, result, i); freesasa_add_nodearea(area, &term); } }