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	MakeNumber_EnhStereo (int number, const char *szTailingDelim, INCHI_IOS_STRING *buf, int nCtMode, int *bOverflow)
	Adds the number to the string buffer.
int	MakeDelim (const char *szTailingDelim, INCHI_IOS_STRING *buf, int *bOverflow)
	Adds the delimiter to the string buffer if it is not empty and there is no overflow.
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	compare_ints (const void *a, const void *b)
	Compares two integers for qsort.
int	compare_third_value (const void *a, const void *b)
	Compares the third value of two integer arrays for qsort. Used to sort enhanced stereochemistry groups based on the canonical atom number of the first atom in the group.
int	MakeEnhStereoString (INChI_Aux *pAux, INCHI_IOS_STRING *strbuf, const char *conf_stereo_string, int **enh_stereo, int nof_stereo_groups, int nCtMode, int *bOverflow)
	Creates the enhanced stereochemistry string for the s - layer.
int	MakeSlayerString (ORIG_ATOM_DATA *orig_inp_data, INCHI_SORT *pINChISort, INCHI_IOS_STRING *strbuf, int bOutType, int num_components, int nCtMode, int *bOverflow)
	Creates the string for the s - layer based on the enhanced stereochemistry information.
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

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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

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bHasOrigInfo()

int bHasOrigInfo	(	ORIG_INFO *	OrigInfo,
		int	num_atoms
	)

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compare_ints()

int compare_ints	(	const void *	a,
		const void *	b
	)

Compares two integers for qsort.

Parameters

a	First integer pointer.
b	Second integer pointer.

Returns

Returns negative, zero, or positive value based on comparison.

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compare_third_value()

int compare_third_value	(	const void *	a,
		const void *	b
	)

Compares the third value of two integer arrays for qsort. Used to sort enhanced stereochemistry groups based on the canonical atom number of the first atom in the group.

Parameters

a	First integer array pointer.
b	Second integer array pointer.

Returns

Returns negative, zero, or positive value based on comparison.

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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

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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

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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

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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 (EQL_EXISTS, EQL_SP3, EQL_SP3_INV, EQL_SP2)
s2	Pointer to stereo information of second structure
eql2	Flag for stereo information check (EQL_EXISTS, EQL_SP3, EQL_SP3_INV, EQL_SP2)
bRelRac	Flag to compare racemic stereo information

Returns

int 0 if unequal, 1 if equal

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EqlOrigInfo()

int EqlOrigInfo	(	INChI_Aux *	a1,
		INChI_Aux *	a2
	)

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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

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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

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MakeAbcNumber()

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

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MakeCRVString()

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

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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
	)

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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
	)

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MakeCtStringOld()

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

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MakeDecNumber()

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

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MakeDelim()

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

Adds the delimiter to the string buffer if it is not empty and there is no overflow.

Parameters

szTailingDelim	Pointer to the trailing delimiter string
buf	Pointer to the output string buffer
bOverflow	Pointer to overflow flag

Returns

Returns the number of characters added to the buffer, or 0 if the delimiter is empty or there is an overflow

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MakeEnhStereoString()

int MakeEnhStereoString	(	INChI_Aux *	pAux,
		INCHI_IOS_STRING *	strbuf,
		const char *	conf_stereo_string,
		int **	enh_stereo,
		int	nof_stereo_groups,
		int	nCtMode,
		int *	bOverflow
	)

Creates the enhanced stereochemistry string for the s - layer.

Parameters

pAux	Pointer to the INCHI_AUX structure.
conf_stereo_string	Pointer to the configuration stereochemistry string (abs, rel, rac).
enh_stereo	Pointer to list of enhanced stereochemistry groups.
nof_stereo_groups	Number of enhanced stereochemistry groups.
strbuf	Pointer to the output string buffer.
nCtMode	Mode flag for string representation.
bOverflow	Pointer to overflow flag.

Returns

Returns the length of the created string.

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MakeEqStr()

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

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MakeEquString()

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

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MakeHString()

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

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MakeIsoAtomString()

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

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MakeIsoHString()

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

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MakeIsoTautString()

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

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MakeMult()

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

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MakeNumber_EnhStereo()

int MakeNumber_EnhStereo	(	int	number,
		const char *	szTailingDelim,
		INCHI_IOS_STRING *	buf,
		int	nCtMode,
		int *	bOverflow
	)

Adds the number to the string buffer.

Parameters

number	Input number to be added
szTailingDelim	Pointer to the trailing delimiter string
buf	Pointer to the output string buffer
nCtMode	Mode flag for string representation
bOverflow	Pointer to overflow flag

Returns

Returns the number of characters added to the buffer

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MakeSlayerString()

int MakeSlayerString	(	ORIG_ATOM_DATA *	orig_inp_data,
		INCHI_SORT *	pINChISort,
		INCHI_IOS_STRING *	strbuf,
		int	bOutType,
		int	num_components,
		int	nCtMode,
		int *	bOverflow
	)

Creates the string for the s - layer based on the enhanced stereochemistry information.

Parameters

orig_inp_data	Pointer to the original atom data.
pINChISort	Pointer to the INCHI_SORT structure.
bOutType	Output type flag.
num_components	Number of components in the molecule.
strbuf	Pointer to the output string buffer.
nCtMode	Mode flag for string representation.
bOverflow	Pointer to overflow flag.

Returns

Returns the length of the created string.

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MakeStereoString()

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

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MakeTautString()

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

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print_sequence_of_nums_compressing_ranges()

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

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