ichiprt2.c File Reference

#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <limits.h>
#include "mode.h"
#include "ichimain.h"
#include "ichimake.h"
#include "ichi_io.h"
#include "bcf_s.h"

Include dependency graph for ichiprt2.c:

Macros
#define	INIT_MIN_NUM_H   (-4)
#define	INIT_MAX_NUM_H   16
#define	INIT_LEN_NUM_H   (INIT_MAX_NUM_H - INIT_MIN_NUM_H + 1)
#define	ALPHA_MINUS   '-'
#define	ALPHA_ZERO_VAL   '.'
#define	ALPHA_ONE   'a'
#define	ALPHA_ZERO   '@'
#define	__MYTOLOWER(c)   ( ((c) >= 'A') && ((c) <= 'Z') ? ((c) - 'A' + 'a') : (c) )
#define	DECIMAL_BASE   10
#define	DECIMAL_MINUS   '-'
#define	DECIMAL_ZERO_VAL   '0'
#define	DECIMAL_ONE   '1'
#define	DECIMAL_ZERO   '0'

Functions
int	Eql_INChI_Stereo (INChI_Stereo *s1, int eql1, INChI_Stereo *s2, int eql2, int bRelRac)
	Compares stereo information of two structures.
int	Eql_INChI_Isotopic (INChI *i1, INChI *i2)
	Compares isotopic information of two InChIs.
int	Eql_INChI_Aux_Equ (INChI_Aux *a1, int eql1, INChI_Aux *a2, int eql2)
	Compares two InChI AuxInfo objects.
int	Eql_INChI_Aux_Num (INChI_Aux *a1, int eql1, INChI_Aux *a2, int eql2)
	Compares two InChI AuxInfo objects in terms of numbering.
int	bHasOrigInfo (ORIG_INFO *OrigInfo, int num_atoms)
int	EqlOrigInfo (INChI_Aux *a1, INChI_Aux *a2)
int	bHasEquString (AT_NUMB *LinearCT, int nLenCT)
	Checks if a given array of equivalence numbers (LinearCT) contains any repetitions.
int	MakeMult (int mult, const char *szTailingDelim, INCHI_IOS_STRING *buf, int nCtMode, int *bOverflow)
int	MakeDelim (const char *szTailingDelim, INCHI_IOS_STRING *buf, int *bOverflow)
int	MakeEqStr (const char *szTailingDelim, int mult, INCHI_IOS_STRING *buf, int *bOverflow)
int	MakeCtStringNew (CANON_GLOBALS *pCG, AT_NUMB *LinearCT, int nLenCT, int bAddDelim, S_CHAR *nNum_H, int num_atoms, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeCtStringOld (AT_NUMB *LinearCT, int nLenCT, int bAddDelim, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeHString (int bAddDelim, S_CHAR *LinearCT, int nLenCT, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeCtString (CANON_GLOBALS *pCG, AT_NUMB *LinearCT, int nLenCT, int bAddDelim, S_CHAR *nNum_H, int num_atoms, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeTautString (AT_NUMB *LinearCT, int nLenCT, int bAddDelim, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeCRVString (ORIG_INFO *OrigInfo, int nLenCT, int bAddDelim, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeEquString (AT_NUMB *LinearCT, int nLenCT, int bAddDelim, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeIsoAtomString (INChI_IsotopicAtom *IsotopicAtom, int nNumberOfIsotopicAtoms, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeIsoTautString (INChI_IsotopicTGroup *IsotopicTGroup, int nNumberOfIsotopicTGroups, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeIsoHString (int num_iso_H[], INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeStereoString (AT_NUMB *at1, AT_NUMB *at2, S_CHAR *parity, int bAddDelim, int nLenCT, INCHI_IOS_STRING *strbuf, int nCtMode, int *bOverflow)
int	MakeAbcNumber (char *szString, int nStringLen, const char *szLeadingDelim, int nValue)
static long	abctol (const char *szString, char **q)
long	inchi_strtol (const char *str, const char **p, int base)
	Convert string to long integer.
double	inchi_strtod (const char *str, const char **p)
	Convert string to double.
int	MakeDecNumber (char *szString, int nStringLen, const char *szLeadingDelim, int nValue)
void	print_sequence_of_nums_compressing_ranges (int n, int *num, INCHI_IOS_STRING *strbuf)

Macro Definition Documentation

__MYTOLOWER

#define __MYTOLOWER

(

c

)

( ((c) >= 'A') && ((c) <= 'Z') ? ((c) - 'A' + 'a') : (c) )

ALPHA_MINUS

#define ALPHA_MINUS   '-'

ALPHA_ONE

#define ALPHA_ONE   'a'

ALPHA_ZERO

#define ALPHA_ZERO   '@'

ALPHA_ZERO_VAL

#define ALPHA_ZERO_VAL   '.'

DECIMAL_BASE

#define DECIMAL_BASE   10

DECIMAL_MINUS

#define DECIMAL_MINUS   '-'

DECIMAL_ONE

#define DECIMAL_ONE   '1'

DECIMAL_ZERO

#define DECIMAL_ZERO   '0'

DECIMAL_ZERO_VAL

#define DECIMAL_ZERO_VAL   '0'

INIT_LEN_NUM_H

#define INIT_LEN_NUM_H   (INIT_MAX_NUM_H - INIT_MIN_NUM_H + 1)

INIT_MAX_NUM_H

#define INIT_MAX_NUM_H   16

INIT_MIN_NUM_H

#define INIT_MIN_NUM_H   (-4)

Function Documentation

abctol()

long abctol ( const char *  szString, char **  q  )

static

Here is the caller graph for this function:

bHasEquString()

int bHasEquString	(	AT_NUMB *	LinearCT,
		int	nLenCT
	)

Checks if a given array of equivalence numbers (LinearCT) contains any repetitions.

Parameters

LinearCT	Pointer to equivalence numbers
nLenCT	Length of the array

Returns

int 1 if the array contains repetitions, 0 otherwise

Here is the caller graph for this function:

bHasOrigInfo()

int bHasOrigInfo	(	ORIG_INFO *	OrigInfo,
		int	num_atoms
	)

Here is the caller graph for this function:

Eql_INChI_Aux_Equ()

int Eql_INChI_Aux_Equ	(	INChI_Aux *	a1,
		int	eql1,
		INChI_Aux *	a2,
		int	eql2
	)

Compares two InChI AuxInfo objects.

Parameters

a1	Pointer to first AuxInfo
eql1	Flag to compare type 1
a2	Pointer to second AuxInfo
eql2	Flag to compare type 2

Returns

int 0 if unequal or empty, 1 if equal

Here is the call graph for this function:

Here is the caller graph for this function:

Eql_INChI_Aux_Num()

int Eql_INChI_Aux_Num	(	INChI_Aux *	a1,
		int	eql1,
		INChI_Aux *	a2,
		int	eql2
	)

Compares two InChI AuxInfo objects in terms of numbering.

Parameters

a1	Pointer to first AuxInfo
eql1	Flag to compare type 1
a2	Pointer to second AuxInfo
eql2	Flag to compare type 2

Returns

int 0 if unequal or empty, 1 if numbering matches

Here is the caller graph for this function:

Eql_INChI_Isotopic()

int Eql_INChI_Isotopic	(	INChI *	i1,
		INChI *	i2
	)

Compares isotopic information of two InChIs.

Parameters

i1	Pointer to first InChI
i2	Pointer to second InChI

Returns

int 0 if unequal, 1 if equal

Here is the caller graph for this function:

Eql_INChI_Stereo()

int Eql_INChI_Stereo	(	INChI_Stereo *	s1,
		int	eql1,
		INChI_Stereo *	s2,
		int	eql2,
		int	bRelRac
	)

Compares stereo information of two structures.

Parameters

s1	Pointer to stereo information of first structure
eql1	Flag for stereo information check
s2	Pointer to stereo information of second structure
eql2	Flag for stereo information check
bRelRac	Flag to compare racemic stereo information

Returns

int 0 if unequal, 1 if equal

Here is the caller graph for this function:

EqlOrigInfo()

int EqlOrigInfo	(	INChI_Aux *	a1,
		INChI_Aux *	a2
	)

Here is the call graph for this function:

Here is the caller graph for this function:

inchi_strtod()

double inchi_strtod	(	const char *	str,
		const char **	p
	)

Convert string to double.

Parameters

str	Pointer to the input string
p	Pointer to the position where conversion stopped

Returns

double Converted value

Here is the caller graph for this function:

inchi_strtol()

long inchi_strtol	(	const char *	str,
		const char **	p,
		int	base
	)

Convert string to long integer.

Parameters

str	Pointer to the input string
p	Pointer to the position where conversion stopped
base	Base for conversion

Returns

long Converted value

Here is the call graph for this function:

Here is the caller graph for this function:

MakeAbcNumber()

int MakeAbcNumber	(	char *	szString,
		int	nStringLen,
		const char *	szLeadingDelim,
		int	nValue
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeCRVString()

int MakeCRVString	(	ORIG_INFO *	OrigInfo,
		int	nLenCT,
		int	bAddDelim,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeCtString()

int MakeCtString	(	CANON_GLOBALS *	pCG,
		AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		S_CHAR *	nNum_H,
		int	num_atoms,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeCtStringNew()

int MakeCtStringNew	(	CANON_GLOBALS *	pCG,
		AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		S_CHAR *	nNum_H,
		int	num_atoms,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeCtStringOld()

int MakeCtStringOld	(	AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeDecNumber()

int MakeDecNumber	(	char *	szString,
		int	nStringLen,
		const char *	szLeadingDelim,
		int	nValue
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeDelim()

int MakeDelim	(	const char *	szTailingDelim,
		INCHI_IOS_STRING *	buf,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeEqStr()

int MakeEqStr	(	const char *	szTailingDelim,
		int	mult,
		INCHI_IOS_STRING *	buf,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeEquString()

int MakeEquString	(	AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeHString()

int MakeHString	(	int	bAddDelim,
		S_CHAR *	LinearCT,
		int	nLenCT,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeIsoAtomString()

int MakeIsoAtomString	(	INChI_IsotopicAtom *	IsotopicAtom,
		int	nNumberOfIsotopicAtoms,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeIsoHString()

int MakeIsoHString	(	int	num_iso_H[],
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeIsoTautString()

int MakeIsoTautString	(	INChI_IsotopicTGroup *	IsotopicTGroup,
		int	nNumberOfIsotopicTGroups,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeMult()

int MakeMult	(	int	mult,
		const char *	szTailingDelim,
		INCHI_IOS_STRING *	buf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeStereoString()

int MakeStereoString	(	AT_NUMB *	at1,
		AT_NUMB *	at2,
		S_CHAR *	parity,
		int	bAddDelim,
		int	nLenCT,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

MakeTautString()

int MakeTautString	(	AT_NUMB *	LinearCT,
		int	nLenCT,
		int	bAddDelim,
		INCHI_IOS_STRING *	strbuf,
		int	nCtMode,
		int *	bOverflow
	)

Here is the call graph for this function:

Here is the caller graph for this function:

print_sequence_of_nums_compressing_ranges()

void print_sequence_of_nums_compressing_ranges	(	int	n,
		int *	num,
		INCHI_IOS_STRING *	strbuf
	)

Here is the call graph for this function:

Here is the caller graph for this function: