ichimake.c File Reference

#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <locale.h>
#include "mode.h"
#include "ichimake.h"
#include "inchi_api.h"
#include "ichimain.h"
#include "ichister.h"
#include "ichi_io.h"
#include "ichitime.h"
#include "ichi_bns.h"
#include "bcf_s.h"

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Data Structures
struct	tagOrderStruct

Macros
#define	nFirstFmlSegm   DIFS_f_FORMULA
#define	nFirstIsoSegm   DIFS_i_IATOMS

Typedefs
typedef enum tagSp3StereoTypeTmp	SP3_TYPE_TMP
typedef struct tagOrderStruct	OrderStruct

Enumerations
enum	tagSp3StereoTypeTmp {   SP3_NONE = 0 , SP3_ONLY = 1 , SP3_ABS = 2 , SP3_REL = 4 ,   SP3_RAC = 8 , SP3_TYPE = ( SP3_ABS | SP3_REL | SP3_RAC ) , SP3_ANY = ( SP3_ABS | SP3_REL | SP3_RAC | SP3_ONLY ) }

Functions
int	inp2spATOM (inp_ATOM *inp_at, int num_inp_at, sp_ATOM *at)
int	GetElementAndCount (const char **f, char *szEl, int *count)
int	CompareHillFormulas (const char *f1, const char *f2)
int	CompareInchiStereo (INChI_Stereo *Stereo1, INCHI_MODE nFlags1, INChI_Stereo *Stereo2, INCHI_MODE nFlags2)
int	CompareReversedStereoINChI (INChI_Stereo *s1, INChI_Stereo *s2)
int	GetAtomOrdNbrInCanonOrd (struct tagCANON_GLOBALS *pCG, inp_ATOM *norm_at, AT_NUMB *nAtomOrdNbr, AT_NUMB *nOrigAtNosInCanonOrd, int num_at)
int	FillOutCanonInfAtom (struct tagCANON_GLOBALS *pCG, inp_ATOM *norm_at, INF_ATOM_DATA *inf_norm_at_data, int init_num_at, int bIsotopic, INChI *pINChI, INChI_Aux *pINChI_Aux, int bAbcNumbers, INCHI_MODE nMode)
int	FillOutOneCanonInfAtom (struct tagCANON_GLOBALS *pCG, inp_ATOM *inp_norm_at, INF_ATOM_DATA *inf_norm_at_data, AT_NUMB *pStereoFlags, int init_num_at, int offset, int offset_H, int bIsotopic, INChI *pINChI, INChI_Aux *pINChI_Aux, int bAbcNumbers, INCHI_MODE nMode)
int	FillOutInputInfAtom (inp_ATOM *inp_at, INF_ATOM_DATA *inf_at_data, int init_num_at, int num_removed_H, int bAdd_DT_to_num_H, int nNumRemovedProtons, NUM_H *nNumRemovedProtonsIsotopic, int bIsotopic, int bAbcNumbers)
int	CheckCanonNumberingCorrectness (int num_atoms, int num_at_tg, sp_ATOM *at, CANON_STAT *pCS, CANON_GLOBALS *pCG, int bTautomeric, char *pStrErrStruct)
static int	CompareDfsDescendants4CT (const void *a1, const void *a2, void *)
int	GetSp3RelRacAbs (const INChI *pINChI, INChI_Stereo *Stereo)
int	CompareReversedStereoINChI2 (INChI_Stereo *s1, INChI_Stereo *s2, ICR *picr)
int	CompareHillFormulasNoH (const char *f1, const char *f2, int *num_H1, int *num_H2)
int	CompareTautNonIsoPartOfINChI (const INChI *i1, const INChI *i2)
int	CompINChITautVsNonTaut (const INCHI_SORT *p1, const INCHI_SORT *p2, int bCompareIsotopic)
int	CompINChILayers (const INCHI_SORT *p1, const INCHI_SORT *p2, char sDifSegs[][DIFS_LENGTH], int bFixTranspChargeBug)
int	INChI_SegmentAction (char cDifSegs)
int	MarkUnusedAndEmptyLayers (char sDifSegs[][DIFS_LENGTH])
int	CompINChI2 (const INCHI_SORT *p1, const INCHI_SORT *p2, int bTaut, int bCompareIsotopic)
int	CompINChINonTaut2 (const void *p1, const void *p2)
int	CompINChITaut2 (const void *p1, const void *p2)
void	mystrrev (char *p)
	Reverse a string in place.
AT_NUMB *	GetDfsOrder4CT (CANON_GLOBALS *pCG, AT_NUMB *LinearCT, int nLenCT, S_CHAR *nNum_H, int num_atoms, int nCtMode)
int	GetInpStructErrorType (INPUT_PARMS *ip, int err, char *pStrErrStruct, int num_inp_atoms)
int	ProcessStructError (INCHI_IOSTREAM *out_file, INCHI_IOSTREAM *log_file, char *pStrErrStruct, int nErrorType, long num_inp, INPUT_PARMS *ip)
int	CompareReversedINChI (INChI *i1, INChI *i2, INChI_Aux *a1, INChI_Aux *a2)
int	CompareIcr (ICR *picr1, ICR *picr2, INCHI_MODE *pin1, INCHI_MODE *pin2, INCHI_MODE mask)
INCHI_MODE	CompareReversedINChI2 (INChI *i1, INChI *i2, INChI_Aux *a1, INChI_Aux *a2, ICR *picr, int *err)
int	Create_INChI (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, INPUT_PARMS *ip, INChI **ppINChI, INChI_Aux **ppINChI_Aux, ORIG_ATOM_DATA *orig_inp_data, inp_ATOM *inp_at, INP_ATOM_DATA *out_norm_data[2], int num_inp_at, INCHI_MODE nUserMode, INCHI_MODE *pbTautFlags, INCHI_MODE *pbTautFlagsDone, struct tagInchiTime *ulMaxTime, T_GROUP_INFO *ti_out, char *pStrErrStruct)

Macro Definition Documentation

nFirstFmlSegm

#define nFirstFmlSegm   DIFS_f_FORMULA

nFirstIsoSegm

#define nFirstIsoSegm   DIFS_i_IATOMS

Typedef Documentation

OrderStruct

typedef struct tagOrderStruct OrderStruct

SP3_TYPE_TMP

typedef enum tagSp3StereoTypeTmp SP3_TYPE_TMP

Enumeration Type Documentation

tagSp3StereoTypeTmp

enum tagSp3StereoTypeTmp

Enumerator
SP3_NONE
SP3_ONLY
SP3_ABS
SP3_REL
SP3_RAC
SP3_TYPE
SP3_ANY

Function Documentation

CheckCanonNumberingCorrectness()

int CheckCanonNumberingCorrectness	(	int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		int	bTautomeric,
		char *	pStrErrStruct
	)

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CompareDfsDescendants4CT()

static int CompareDfsDescendants4CT ( const void *  a1, const void *  a2, void *  p  )

static

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CompareHillFormulas()

int CompareHillFormulas	(	const char *	f1,
		const char *	f2
	)

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CompareHillFormulasNoH()

int CompareHillFormulasNoH	(	const char *	f1,
		const char *	f2,
		int *	num_H1,
		int *	num_H2
	)

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CompareIcr()

int CompareIcr	(	ICR *	picr1,
		ICR *	picr2,
		INCHI_MODE *	pin1,
		INCHI_MODE *	pin2,
		INCHI_MODE	mask
	)

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CompareInchiStereo()

int CompareInchiStereo	(	INChI_Stereo *	Stereo1,
		INCHI_MODE	nFlags1,
		INChI_Stereo *	Stereo2,
		INCHI_MODE	nFlags2
	)

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CompareReversedINChI()

int CompareReversedINChI	(	INChI *	i1,
		INChI *	i2,
		INChI_Aux *	a1,
		INChI_Aux *	a2
	)

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CompareReversedINChI2()

INCHI_MODE CompareReversedINChI2	(	INChI *	i1,
		INChI *	i2,
		INChI_Aux *	a1,
		INChI_Aux *	a2,
		ICR *	picr,
		int *	err
	)

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CompareReversedStereoINChI()

int CompareReversedStereoINChI	(	INChI_Stereo *	s1,
		INChI_Stereo *	s2
	)

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CompareReversedStereoINChI2()

int CompareReversedStereoINChI2	(	INChI_Stereo *	s1,
		INChI_Stereo *	s2,
		ICR *	picr
	)

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CompareTautNonIsoPartOfINChI()

int CompareTautNonIsoPartOfINChI	(	const INChI *	i1,
		const INChI *	i2
	)

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CompINChI2()

int CompINChI2	(	const INCHI_SORT *	p1,
		const INCHI_SORT *	p2,
		int	bTaut,
		int	bCompareIsotopic
	)

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CompINChILayers()

int CompINChILayers	(	const INCHI_SORT *	p1,
		const INCHI_SORT *	p2,
		char	sDifSegs[][DIFS_LENGTH],
		int	bFixTranspChargeBug
	)

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CompINChINonTaut2()

int CompINChINonTaut2	(	const void *	p1,
		const void *	p2
	)

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CompINChITaut2()

int CompINChITaut2	(	const void *	p1,
		const void *	p2
	)

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CompINChITautVsNonTaut()

int CompINChITautVsNonTaut	(	const INCHI_SORT *	p1,
		const INCHI_SORT *	p2,
		int	bCompareIsotopic
	)

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Create_INChI()

int Create_INChI	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		INPUT_PARMS *	ip,
		INChI **	ppINChI,
		INChI_Aux **	ppINChI_Aux,
		ORIG_ATOM_DATA *	orig_inp_data,
		inp_ATOM *	inp_at,
		INP_ATOM_DATA *	out_norm_data[2],
		int	num_inp_at,
		INCHI_MODE	nUserMode,
		INCHI_MODE *	pbTautFlags,
		INCHI_MODE *	pbTautFlagsDone,
		struct tagInchiTime *	ulMaxTime,
		T_GROUP_INFO *	ti_out,
		char *	pStrErrStruct
	)

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FillOutCanonInfAtom()

int FillOutCanonInfAtom	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	norm_at,
		INF_ATOM_DATA *	inf_norm_at_data,
		int	init_num_at,
		int	bIsotopic,
		INChI *	pINChI,
		INChI_Aux *	pINChI_Aux,
		int	bAbcNumbers,
		INCHI_MODE	nMode
	)

FillOutInputInfAtom()

int FillOutInputInfAtom	(	inp_ATOM *	inp_at,
		INF_ATOM_DATA *	inf_at_data,
		int	init_num_at,
		int	num_removed_H,
		int	bAdd_DT_to_num_H,
		int	nNumRemovedProtons,
		NUM_H *	nNumRemovedProtonsIsotopic,
		int	bIsotopic,
		int	bAbcNumbers
	)

FillOutOneCanonInfAtom()

int FillOutOneCanonInfAtom	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	inp_norm_at,
		INF_ATOM_DATA *	inf_norm_at_data,
		AT_NUMB *	pStereoFlags,
		int	init_num_at,
		int	offset,
		int	offset_H,
		int	bIsotopic,
		INChI *	pINChI,
		INChI_Aux *	pINChI_Aux,
		int	bAbcNumbers,
		INCHI_MODE	nMode
	)

GetAtomOrdNbrInCanonOrd()

int GetAtomOrdNbrInCanonOrd	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	norm_at,
		AT_NUMB *	nAtomOrdNbr,
		AT_NUMB *	nOrigAtNosInCanonOrd,
		int	num_at
	)

GetDfsOrder4CT()

AT_NUMB * GetDfsOrder4CT	(	CANON_GLOBALS *	pCG,
		AT_NUMB *	LinearCT,
		int	nLenCT,
		S_CHAR *	nNum_H,
		int	num_atoms,
		int	nCtMode
	)

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GetElementAndCount()

int GetElementAndCount	(	const char **	f,
		char *	szEl,
		int *	count
	)

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GetInpStructErrorType()

int GetInpStructErrorType	(	INPUT_PARMS *	ip,
		int	err,
		char *	pStrErrStruct,
		int	num_inp_atoms
	)

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GetSp3RelRacAbs()

int GetSp3RelRacAbs	(	const INChI *	pINChI,
		INChI_Stereo *	Stereo
	)

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INChI_SegmentAction()

int INChI_SegmentAction

(

char

cDifSegs

)

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inp2spATOM()

int inp2spATOM	(	inp_ATOM *	inp_at,
		int	num_inp_at,
		sp_ATOM *	at
	)

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MarkUnusedAndEmptyLayers()

int MarkUnusedAndEmptyLayers

(

char

sDifSegs[][DIFS_LENGTH]

)

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mystrrev()

void mystrrev

(

char *

p

)

Reverse a string in place.

Parameters

p	Pointer to the string to reverse

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ProcessStructError()

int ProcessStructError	(	INCHI_IOSTREAM *	out_file,
		INCHI_IOSTREAM *	log_file,
		char *	pStrErrStruct,
		int	nErrorType,
		long	num_inp,
		INPUT_PARMS *	ip
	)

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