coho.h

/*
 * Copyright (c) 2017-2019 Ben Cornett <ben@lantern.is>
 *
 * Permission to use, copy, modify, and distribute this software for any
 * purpose with or without fee is hereby granted, provided that the above
 * copyright notice and this permission notice appear in all copies.
 *
 * THE SOFTWARE IS PROVIDED "AS IS" AND THE AUTHOR DISCLAIMS ALL WARRANTIES
 * WITH REGARD TO THIS SOFTWARE INCLUDING ALL IMPLIED WARRANTIES OF
 * MERCHANTABILITY AND FITNESS. IN NO EVENT SHALL THE AUTHOR BE LIABLE FOR
 * ANY SPECIAL, DIRECT, INDIRECT, OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES
 * WHATSOEVER RESULTING FROM LOSS OF USE, DATA OR PROFITS, WHETHER IN AN
 * ACTION OF CONTRACT, NEGLIGENCE OR OTHER TORTIOUS ACTION, ARISING OUT OF
 * OR IN CONNECTION WITH THE USE OR PERFORMANCE OF THIS SOFTWARE.
 */

enum coho_status {
	COHO_OK,
	COHO_ERROR,
	COHO_NOMEM,
};

/* Compatibility functions {{{
*/

#undef strlcpy
size_t strlcpy(char *, const char *, size_t);

#undef reallocarray
void *reallocarray(void *, size_t, size_t);

/* }}} */

/* SMILES parsing {{{
*/
enum {
	COHO_SMILES_BOND_UNSPECIFIED = 0,
	COHO_SMILES_BOND_SINGLE = 1,
	COHO_SMILES_BOND_DOUBLE = 2,
	COHO_SMILES_BOND_TRIPLE = 3,
	COHO_SMILES_BOND_QUAD = 4,
	COHO_SMILES_BOND_AROMATIC = 5,
};

enum {
	COHO_SMILES_BOND_STEREO_UNSPECIFIED,
	COHO_SMILES_BOND_STEREO_UP,
	COHO_SMILES_BOND_STEREO_DOWN,
};

struct coho_smiles_atom {
	int atomic_number;
	char symbol[4];
	int isotope;
	int charge;
	int hydrogen_count;
	int implicit_hydrogen_count;
	int is_bracket;
	int is_organic;
	int is_aromatic;
	char chirality[8];
	int atom_class;
	int position;
	int length;
};

struct coho_smiles_bond {
	int atom0;
	int atom1;
	int order;
	int stereo;
	int is_implicit;
	int is_ring;
	int position;
	int length;
};

struct coho_smiles_paren {
	int position;
	struct coho_smiles_bond bond;
};

struct coho_smiles {
	const char *smiles;
	int position;
	int end;
	char error[32];
	int error_position;

	int atom_count;
	int bond_count;

	struct coho_smiles_atom *atoms;
	size_t atoms_cap;

	struct coho_smiles_bond *bonds;
	size_t bonds_cap;

	struct coho_smiles_bond ring_bonds[100];
	size_t open_ring_closures;

	struct coho_smiles_paren *paren_stack;
	int paren_stack_count;
	size_t paren_stack_cap;
};

void coho_smiles_free(struct coho_smiles *);
void coho_smiles_init(struct coho_smiles *);
int coho_smiles_read(struct coho_smiles *, const char *, size_t);

/* }}} */