ichicano.c File Reference

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <time.h>
#include <sys/timeb.h>
#include <limits.h>
#include "mode.h"
#include "ichicano.h"
#include "ichitime.h"
#include "ichi.h"
#include "ichicomn.h"
#include "bcf_s.h"

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Macros
#define	tsort   insertions_sort
#define	INCHI_MSEC(X)   (long)((1000.0/(double)CLOCKS_PER_SEC)*(X))
#define	INCHI_CLOCK_T(X)   (clock_t)( (double)(X) / 1000.0 * (double)CLOCKS_PER_SEC )
#define	LOCAL_FREE(X)   do{if(X){inchi_free( X); X=NULL;}}while(0)
#define	pCS_CALLOC(PTR, TYPE, LEN)   (pCS->PTR=(TYPE*)inchi_calloc( (size_t)(LEN),sizeof(*pCS->PTR)))
#define	COMPARE_WITH_CT(CT, CTLEN, VALUE, CONDITION)
#define	COMPARE_WITH_CTVAL(CTVAL, VALUE, CONDITION)
#define	COMPARE_WITH_CT2(CT, CTLEN, VALUE, CONDITION, OPER)

Functions
void	FillOutAtomInvariant (sp_ATOM *at, int num_atoms, int num_at_tg, ATOM_INVARIANT *pAtomInvariant, CANON_STAT *pCS)
int	Canon_INChI1 (int num_atoms, int num_at_tg, sp_ATOM *at, CANON_STAT *pCS, INCHI_MODE nMode)
int	Canon_INChI2 (int num_atoms, int num_at_tg, sp_ATOM *at, CANON_STAT *pCS, INCHI_MODE nMode)
int	Canon_INChI3 (INCHI_CLOCK *ic, int num_atoms, int num_at_tg, sp_ATOM *at, CANON_STAT *pCS, CANON_GLOBALS *pCG, INCHI_MODE nMode, int bTautFtcn)
static clock_t	InchiClock (void)
static void	FillMaxMinClock (INCHI_CLOCK *ic)
void	InchiTimeGet (inchiTime *TickEnd)
long	InchiTimeMsecDiff (INCHI_CLOCK *ic, inchiTime *TickEnd, inchiTime *TickStart)
long	InchiTimeElapsed (INCHI_CLOCK *ic, inchiTime *TickStart)
void	InchiTimeAddMsec (INCHI_CLOCK *ic, inchiTime *TickEnd, unsigned long nNumMsec)
int	bInchiTimeIsOver (INCHI_CLOCK *ic, inchiTime *TickStart)
int	GetCanonLengths (int num_at, sp_ATOM *at, ATOM_SIZES *s, T_GROUP_INFO *t_group_info)
int	DeAllocateCS (CANON_STAT *pCS)
int	AllocateCS (CANON_STAT *pCS, int num_at, int num_at_tg, int nLenCT, int nLenCTAtOnly, int nLenLinearCTStereoDble, int nLenLinearCTIsotopicStereoDble, int nLenLinearCTStereoCarb, int nLenLinearCTIsotopicStereoCarb, int nLenLinearCTTautomer, int nLenLinearCTIsotopicTautomer, int nLenIsotopic, INCHI_MODE nMode, BCN *pBCN)
int	FillIsotopicAtLinearCT (int num_atoms, sp_ATOM *at, const AT_RANK *nAtomNumber, AT_ISOTOPIC *LinearCTIsotopic, int nMaxLenLinearCTIsotopic, int *pnLenLinearCTIsotopic)
int	FillTautLinearCT2 (CANON_GLOBALS *pCG, int num_atoms, int num_at_tg, int bIsoTaut, const AT_RANK *nRank, const AT_RANK *nAtomNumber, const AT_RANK *nSymmRank, const AT_RANK *nRankIso, const AT_RANK *nAtomNumberIso, const AT_RANK *nSymmRankIso, AT_TAUTOMER *LinearCTTautomer, int nMaxLenLinearCTTautomer, int *pnLenLinearCTTautomer, AT_ISO_TGROUP *LinearCTIsotopicTautomer, int nMaxLenLinearCTIsotopicTautomer, int *pnLenLinearCTIsotopicTautomer, T_GROUP_INFO *t_group_info)
int	UpdateFullLinearCT (int num_atoms, int num_at_tg, sp_ATOM *at, AT_RANK *nRank, AT_RANK *nAtomNumber, CANON_STAT *pCS, CANON_GLOBALS *pCG, int bFirstTime)
int	FixCanonEquivalenceInfo (CANON_GLOBALS *pCG, int num_at_tg, AT_RANK *nSymmRank, AT_RANK *nCurrRank, AT_RANK *nTempRank, AT_NUMB *nAtomNumber, int *bChanged)
int	Canon_INChI (INCHI_CLOCK *ic, int num_atoms, int num_at_tg, sp_ATOM *at, CANON_STAT *pCS, CANON_GLOBALS *pCG, INCHI_MODE nMode, int bTautFtcn)

Variables
const clock_t	FullMaxClock = (clock_t) ( -1 )
const clock_t	HalfMaxClock = (clock_t) ( -1 ) / 2

Macro Definition Documentation

COMPARE_WITH_CT

#define COMPARE_WITH_CT	(		CT,
			CTLEN,
			VALUE,
			CONDITION
	)

Value:

    if ( CONDITION ) { \
        if ( (VALUE) CT_GREATER_THAN (CT)[CTLEN] ) \
            return 1; /* not a minimal CT */ \
        (CONDITION) = (VALUE) == (CT)[CTLEN]; \
    } \
    (CT)[CTLEN] = VALUE; \
    (CTLEN)++

COMPARE_WITH_CT2

#define COMPARE_WITH_CT2	(		CT,
			CTLEN,
			VALUE,
			CONDITION,
			OPER
	)

Value:

    if ( CONDITION ) { \
        if ( (VALUE) CT_GREATER_THAN (CT)[CTLEN] ) { \
            (OPER); \
            return 1; /* not a minimal CT */ \
        } \
        (CONDITION) = (VALUE) == (CT)[CTLEN]; \
    } \
    (CT)[CTLEN] = VALUE; \
    (CTLEN)++

COMPARE_WITH_CTVAL

#define COMPARE_WITH_CTVAL	(		CTVAL,
			VALUE,
			CONDITION
	)

Value:

    if ( CONDITION ) { \
        if ( (VALUE) CT_GREATER_THAN (CTVAL) ) \
            return 1; /* not a minimal CT */ \
        (CONDITION) = (VALUE) == (CTVAL); \
    } \
    (CTVAL) = VALUE

INCHI_CLOCK_T

#define INCHI_CLOCK_T

(

X

)

(clock_t)( (double)(X) / 1000.0 * (double)CLOCKS_PER_SEC )

INCHI_MSEC

#define INCHI_MSEC

(

X

)

(long)((1000.0/(double)CLOCKS_PER_SEC)*(X))

LOCAL_FREE

#define LOCAL_FREE

(

X

)

do{if(X){inchi_free( X); X=NULL;}}while(0)

pCS_CALLOC

#define pCS_CALLOC	(		PTR,
			TYPE,
			LEN
	)		(pCS->PTR=(TYPE*)inchi_calloc( (size_t)(LEN),sizeof(*pCS->PTR)))

tsort

#define tsort   insertions_sort

Function Documentation

AllocateCS()

int AllocateCS	(	CANON_STAT *	pCS,
		int	num_at,
		int	num_at_tg,
		int	nLenCT,
		int	nLenCTAtOnly,
		int	nLenLinearCTStereoDble,
		int	nLenLinearCTIsotopicStereoDble,
		int	nLenLinearCTStereoCarb,
		int	nLenLinearCTIsotopicStereoCarb,
		int	nLenLinearCTTautomer,
		int	nLenLinearCTIsotopicTautomer,
		int	nLenIsotopic,
		INCHI_MODE	nMode,
		BCN *	pBCN
	)

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bInchiTimeIsOver()

int bInchiTimeIsOver	(	INCHI_CLOCK *	ic,
		inchiTime *	TickStart
	)

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Canon_INChI()

int Canon_INChI	(	INCHI_CLOCK *	ic,
		int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		INCHI_MODE	nMode,
		int	bTautFtcn
	)

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Canon_INChI1()

int Canon_INChI1	(	int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		CANON_STAT *	pCS,
		INCHI_MODE	nMode
	)

Canon_INChI2()

int Canon_INChI2	(	int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		CANON_STAT *	pCS,
		INCHI_MODE	nMode
	)

Canon_INChI3()

int Canon_INChI3	(	INCHI_CLOCK *	ic,
		int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		INCHI_MODE	nMode,
		int	bTautFtcn
	)

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DeAllocateCS()

int DeAllocateCS

(

CANON_STAT *

pCS

)

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FillIsotopicAtLinearCT()

int FillIsotopicAtLinearCT	(	int	num_atoms,
		sp_ATOM *	at,
		const AT_RANK *	nAtomNumber,
		AT_ISOTOPIC *	LinearCTIsotopic,
		int	nMaxLenLinearCTIsotopic,
		int *	pnLenLinearCTIsotopic
	)

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FillMaxMinClock()

static void FillMaxMinClock ( INCHI_CLOCK *  ic )

static

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FillOutAtomInvariant()

void FillOutAtomInvariant	(	sp_ATOM *	at,
		int	num_atoms,
		int	num_at_tg,
		ATOM_INVARIANT *	pAtomInvariant,
		CANON_STAT *	pCS
	)

FillTautLinearCT2()

int FillTautLinearCT2	(	CANON_GLOBALS *	pCG,
		int	num_atoms,
		int	num_at_tg,
		int	bIsoTaut,
		const AT_RANK *	nRank,
		const AT_RANK *	nAtomNumber,
		const AT_RANK *	nSymmRank,
		const AT_RANK *	nRankIso,
		const AT_RANK *	nAtomNumberIso,
		const AT_RANK *	nSymmRankIso,
		AT_TAUTOMER *	LinearCTTautomer,
		int	nMaxLenLinearCTTautomer,
		int *	pnLenLinearCTTautomer,
		AT_ISO_TGROUP *	LinearCTIsotopicTautomer,
		int	nMaxLenLinearCTIsotopicTautomer,
		int *	pnLenLinearCTIsotopicTautomer,
		T_GROUP_INFO *	t_group_info
	)

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FixCanonEquivalenceInfo()

int FixCanonEquivalenceInfo	(	CANON_GLOBALS *	pCG,
		int	num_at_tg,
		AT_RANK *	nSymmRank,
		AT_RANK *	nCurrRank,
		AT_RANK *	nTempRank,
		AT_NUMB *	nAtomNumber,
		int *	bChanged
	)

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GetCanonLengths()

int GetCanonLengths	(	int	num_at,
		sp_ATOM *	at,
		ATOM_SIZES *	s,
		T_GROUP_INFO *	t_group_info
	)

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InchiClock()

static clock_t InchiClock ( void  )

static

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InchiTimeAddMsec()

void InchiTimeAddMsec	(	INCHI_CLOCK *	ic,
		inchiTime *	TickEnd,
		unsigned long	nNumMsec
	)

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InchiTimeElapsed()

long InchiTimeElapsed	(	INCHI_CLOCK *	ic,
		inchiTime *	TickStart
	)

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InchiTimeGet()

void InchiTimeGet

(

inchiTime *

TickEnd

)

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InchiTimeMsecDiff()

long InchiTimeMsecDiff	(	INCHI_CLOCK *	ic,
		inchiTime *	TickEnd,
		inchiTime *	TickStart
	)

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UpdateFullLinearCT()

int UpdateFullLinearCT	(	int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		AT_RANK *	nRank,
		AT_RANK *	nAtomNumber,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		int	bFirstTime
	)

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Variable Documentation

FullMaxClock

const clock_t FullMaxClock = (clock_t) ( -1 )

HalfMaxClock

const clock_t HalfMaxClock = (clock_t) ( -1 ) / 2