incomdef.h File Reference

#include "ichisize.h"
#include "mode.h"

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Macros
#define	MAX_SDF_HEADER   64 /* max length of the SDFile data header */
#define	MAX_SDF_VALUE   255 /* max lenght of the SDFile data value */
#define	ATOM_EL_LEN   6 /* length of atom name string including zero termination */
#define	ATOM_INFO_LEN   36 /* inf_ATOM output string ^123Al^+2H12..(+)/999/999/999/999: 32 chars */
#define	MAXVAL   20 /* max number of bonds per atom */
#define	MAX_STEREO_BONDS   3 /* max number of stereogenic bonds per atom */
#define	NUM_H_ISOTOPES   3 /* number of hydrogen isotopes: protium, deuterium, tritium */
#define	ATW_H   1 /* hydrogen atomic weight */
#define	MIN_INPUT_BOND_TYPE   1
#define	MAX_INPUT_BOND_TYPE   4
#define	BOND_TYPE_SINGLE   1
#define	BOND_TYPE_DOUBLE   2
#define	BOND_TYPE_TRIPLE   3
#define	BOND_TYPE_ALTERN   4
#define	STEREO_SNGL_UP   1
#define	STEREO_SNGL_EITHER   4
#define	STEREO_SNGL_DOWN   6
#define	STEREO_DBLE_EITHER   3
#define	INPUT_STEREO_SNGL_UP   1
#define	INPUT_STEREO_SNGL_EITHER   4
#define	INPUT_STEREO_SNGL_DOWN   6
#define	INPUT_STEREO_DBLE_EITHER   3
#define	BOND_MARK_PARITY   0x30
#define	BOND_MARK_HIGHLIGHT   0x40 /* highlight equivalent components */
#define	BOND_MARK_ODD   '-'
#define	BOND_MARK_EVEN   '+'
#define	BOND_MARK_UNDF   '?'
#define	BOND_MARK_UNKN   'u'
#define	BOND_MARK_ERR   '*'
#define	SALT_DONOR_H   1
#define	SALT_DONOR_Neg   2
#define	SALT_ACCEPTOR   4
#define	SALT_p_DONOR   8 /* >C-SH */
#define	SALT_p_ACCEPTOR   16 /* >C-S(-) */
#define	SALT_DONOR_ALL   (SALT_DONOR_Neg | SALT_DONOR_H | SALT_p_ACCEPTOR | SALT_p_DONOR)
#define	SALT_DONOR_Neg2   (SALT_DONOR_Neg | SALT_p_ACCEPTOR)
#define	SALT_DONOR_H2   (SALT_DONOR_H | SALT_p_DONOR)
#define	SALT_DONOR   (SALT_DONOR_Neg | SALT_DONOR_H)
#define	SALT_SELECTED   32
#define	RADICAL_SINGLET   1
#define	RADICAL_DOUBLET   2
#define	RADICAL_TRIPLET   3
#define	METAL   1 /* definition of an element: lowest valence */
#define	METAL2   3 /* definition of an element: lowest and next to it valence */
#define	IS_METAL   3 /* metal bitmap */
#define	ZERO_ATW_DIFF   127 /* mark mass of the most abundant isotope */
#define	UCINT   (int)(unsigned char)
#define	INCHI_US_CHAR_DEF
#define	INCHI_US_SHORT_DEF
#define	inchi_max(a, b)   (((a)>(b))?(a):(b))
#define	inchi_min(a, b)   (((a)<(b))?(a):(b))

Typedefs
typedef signed char	S_CHAR
typedef unsigned char	U_CHAR
typedef signed short	S_SHORT
typedef unsigned short	U_SHORT

Functions
void	inchi_swap (char *a, char *b, size_t width)
int	insertions_sort (void *pCG, void *base, size_t num, size_t width, int(*compare)(const void *e1, const void *e2, void *))
int	insertions_sort_AT_NUMBERS (void *pCG, AT_NUMB *base, int num, int(*compare)(const void *e1, const void *e2, void *))

Macro Definition Documentation

ATOM_EL_LEN

#define ATOM_EL_LEN   6 /* length of atom name string including zero termination */

ATOM_INFO_LEN

#define ATOM_INFO_LEN   36 /* inf_ATOM output string ^123Al^+2H12..(+)/999/999/999/999: 32 chars */

ATW_H

#define ATW_H   1 /* hydrogen atomic weight */

BOND_MARK_ERR

#define BOND_MARK_ERR   '*'

BOND_MARK_EVEN

#define BOND_MARK_EVEN   '+'

BOND_MARK_HIGHLIGHT

#define BOND_MARK_HIGHLIGHT   0x40 /* highlight equivalent components */

BOND_MARK_ODD

#define BOND_MARK_ODD   '-'

BOND_MARK_PARITY

#define BOND_MARK_PARITY   0x30

BOND_MARK_UNDF

#define BOND_MARK_UNDF   '?'

BOND_MARK_UNKN

#define BOND_MARK_UNKN   'u'

BOND_TYPE_ALTERN

#define BOND_TYPE_ALTERN   4

BOND_TYPE_DOUBLE

#define BOND_TYPE_DOUBLE   2

BOND_TYPE_SINGLE

#define BOND_TYPE_SINGLE   1

BOND_TYPE_TRIPLE

#define BOND_TYPE_TRIPLE   3

inchi_max

#define inchi_max	(		a,
			b
	)		(((a)>(b))?(a):(b))

inchi_min

#define inchi_min	(		a,
			b
	)		(((a)<(b))?(a):(b))

INCHI_US_CHAR_DEF

#define INCHI_US_CHAR_DEF

INCHI_US_SHORT_DEF

#define INCHI_US_SHORT_DEF

INPUT_STEREO_DBLE_EITHER

#define INPUT_STEREO_DBLE_EITHER   3

INPUT_STEREO_SNGL_DOWN

#define INPUT_STEREO_SNGL_DOWN   6

INPUT_STEREO_SNGL_EITHER

#define INPUT_STEREO_SNGL_EITHER   4

INPUT_STEREO_SNGL_UP

#define INPUT_STEREO_SNGL_UP   1

IS_METAL

#define IS_METAL   3 /* metal bitmap */

MAX_INPUT_BOND_TYPE

#define MAX_INPUT_BOND_TYPE   4

MAX_SDF_HEADER

#define MAX_SDF_HEADER   64 /* max length of the SDFile data header */

MAX_SDF_VALUE

#define MAX_SDF_VALUE   255 /* max lenght of the SDFile data value */

MAX_STEREO_BONDS

#define MAX_STEREO_BONDS   3 /* max number of stereogenic bonds per atom */

MAXVAL

#define MAXVAL   20 /* max number of bonds per atom */

METAL

#define METAL   1 /* definition of an element: lowest valence */

METAL2

#define METAL2   3 /* definition of an element: lowest and next to it valence */

MIN_INPUT_BOND_TYPE

#define MIN_INPUT_BOND_TYPE   1

NUM_H_ISOTOPES

#define NUM_H_ISOTOPES   3 /* number of hydrogen isotopes: protium, deuterium, tritium */

RADICAL_DOUBLET

#define RADICAL_DOUBLET   2

RADICAL_SINGLET

#define RADICAL_SINGLET   1

RADICAL_TRIPLET

#define RADICAL_TRIPLET   3

SALT_ACCEPTOR

#define SALT_ACCEPTOR   4

SALT_DONOR

#define SALT_DONOR   (SALT_DONOR_Neg | SALT_DONOR_H)

SALT_DONOR_ALL

#define SALT_DONOR_ALL   (SALT_DONOR_Neg | SALT_DONOR_H | SALT_p_ACCEPTOR | SALT_p_DONOR)

SALT_DONOR_H

#define SALT_DONOR_H   1

SALT_DONOR_H2

#define SALT_DONOR_H2   (SALT_DONOR_H | SALT_p_DONOR)

SALT_DONOR_Neg

#define SALT_DONOR_Neg   2

SALT_DONOR_Neg2

#define SALT_DONOR_Neg2   (SALT_DONOR_Neg | SALT_p_ACCEPTOR)

SALT_p_ACCEPTOR

#define SALT_p_ACCEPTOR   16 /* >C-S(-) */

SALT_p_DONOR

#define SALT_p_DONOR   8 /* >C-SH */

SALT_SELECTED

#define SALT_SELECTED   32

STEREO_DBLE_EITHER

#define STEREO_DBLE_EITHER   3

STEREO_SNGL_DOWN

#define STEREO_SNGL_DOWN   6

STEREO_SNGL_EITHER

#define STEREO_SNGL_EITHER   4

STEREO_SNGL_UP

#define STEREO_SNGL_UP   1

UCINT

#define UCINT   (int)(unsigned char)

ZERO_ATW_DIFF

#define ZERO_ATW_DIFF   127 /* mark mass of the most abundant isotope */

Typedef Documentation

S_CHAR

typedef signed char S_CHAR

S_SHORT

typedef signed short S_SHORT

U_CHAR

typedef unsigned char U_CHAR

U_SHORT

typedef unsigned short U_SHORT

Function Documentation

inchi_swap()

void inchi_swap	(	char *	a,
		char *	b,
		size_t	width
	)

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insertions_sort()

int insertions_sort	(	void *	pCG,
		void *	base,
		size_t	num,
		size_t	width,
		int(*)(const void *e1, const void *e2, void *)	compare
	)

insertions_sort_AT_NUMBERS()

int insertions_sort_AT_NUMBERS	(	void *	pCG,
		AT_NUMB *	base,
		int	num,
		int(*)(const void *e1, const void *e2, void *)	compare
	)

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