ichicant.h File Reference

#include "ichisize.h"
#include "ichinorm.h"

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Data Structures
union	tagSplitLong
struct	tagEQUIV_INFO
struct	tagAtData_dch
struct	tagAtomInvariantBytes
struct	tagAtomInvariant
struct	tagAtomInvariant2
struct	tagPartition
struct	tagFixHOrTautCanonNumbering
struct	tagBaseCanonNumbering
struct	tagCanonStat
struct	tagCANON_GLOBALS
struct	tagCanonData
struct	tagCanonCounts
struct	tagCurTree

Macros
#define	_HI   1 /* Intel platform */
#define	_LO   0
#define	NEIGH_LIST_LEN   4
#define	U_LONG_LEN   2
#define	defined_NEIGH_LIST
#define	MOL_PART_MASK   (~0x0U ^ 0x07U)
#define	MAXVAL   20 /* maximum valence */
#define	ATOM_EL_LEN   6

Typedefs
typedef union tagSplitLong	SU_LONG
typedef AT_RANK *	NEIGH_LIST
typedef struct tagEQUIV_INFO	EQUIV_INFO
typedef struct tagAtData_dch	AT_DATA
typedef struct tagAtomInvariantBytes	ATOM_INVARIANT_BYTES
typedef struct tagAtomInvariant	ATOM_INVARIANT
typedef enum tagAtInvariantIndexes	AT_INV_INDEXES
typedef struct tagAtomInvariant2	ATOM_INVARIANT2
typedef struct tagPartition	Partition
typedef struct tagFixHOrTautCanonNumbering	FTCN
typedef struct tagBaseCanonNumbering	BCN
typedef struct tagCanonStat	CANON_STAT
typedef struct tagCANON_GLOBALS	CANON_GLOBALS
typedef struct tagCanonData	CANON_DATA
typedef struct tagCanonCounts	CANON_COUNTS
typedef struct tagCurTree	CUR_TREE

Enumerations
enum	tagAtInvariantIndexes {   AT_INV_HILL_ORDER , AT_INV_NUM_CONNECTIONS , AT_INV_NUM_H , AT_INV_NUM_TG_ENDPOINTS ,   AT_INV_TG_NUMBERS , AT_INV_NUM_H_FIX = AT_INV_TG_NUMBERS + T_NUM_NO_ISOTOPIC , AT_INV_BREAK1 , AT_INV_TAUT_ISO = AT_INV_BREAK1 ,   AT_INV_LENGTH = AT_INV_TAUT_ISO + T_NUM_ISOTOPIC }

Functions
int	SetBitCreate (struct tagCANON_GLOBALS *pCG)
void	inchi_qsort (void *pParam, void *base, size_t num, size_t width, int(*comp)(const void *, const void *, void *))

Macro Definition Documentation

_HI

#define _HI   1 /* Intel platform */

_LO

#define _LO   0

ATOM_EL_LEN

#define ATOM_EL_LEN   6

defined_NEIGH_LIST

#define defined_NEIGH_LIST

MAXVAL

#define MAXVAL   20 /* maximum valence */

MOL_PART_MASK

#define MOL_PART_MASK   (~0x0U ^ 0x07U)

NEIGH_LIST_LEN

#define NEIGH_LIST_LEN   4

U_LONG_LEN

#define U_LONG_LEN   2

Typedef Documentation

AT_DATA

typedef struct tagAtData_dch AT_DATA

AT_INV_INDEXES

typedef enum tagAtInvariantIndexes AT_INV_INDEXES

ATOM_INVARIANT

typedef struct tagAtomInvariant ATOM_INVARIANT

ATOM_INVARIANT2

typedef struct tagAtomInvariant2 ATOM_INVARIANT2

ATOM_INVARIANT_BYTES

typedef struct tagAtomInvariantBytes ATOM_INVARIANT_BYTES

BCN

typedef struct tagBaseCanonNumbering BCN

CANON_COUNTS

typedef struct tagCanonCounts CANON_COUNTS

CANON_DATA

typedef struct tagCanonData CANON_DATA

CANON_GLOBALS

typedef struct tagCANON_GLOBALS CANON_GLOBALS

CANON_STAT

typedef struct tagCanonStat CANON_STAT

CUR_TREE

typedef struct tagCurTree CUR_TREE

EQUIV_INFO

typedef struct tagEQUIV_INFO EQUIV_INFO

FTCN

typedef struct tagFixHOrTautCanonNumbering FTCN

NEIGH_LIST

typedef AT_RANK* NEIGH_LIST

Partition

typedef struct tagPartition Partition

SU_LONG

typedef union tagSplitLong SU_LONG

Enumeration Type Documentation

tagAtInvariantIndexes

enum tagAtInvariantIndexes

Enumerator
AT_INV_HILL_ORDER
AT_INV_NUM_CONNECTIONS
AT_INV_NUM_H
AT_INV_NUM_TG_ENDPOINTS
AT_INV_TG_NUMBERS
AT_INV_NUM_H_FIX
AT_INV_BREAK1
AT_INV_TAUT_ISO
AT_INV_LENGTH

Function Documentation

inchi_qsort()

void inchi_qsort	(	void *	pParam,
		void *	base,
		size_t	num,
		size_t	width,
		int(*)(const void *, const void *, void *)	comp
	)

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SetBitCreate()

int SetBitCreate

(

struct tagCANON_GLOBALS *

pCG

)

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