ichicans.c File Reference

#include <stdlib.h>
#include <string.h>
#include "mode.h"
#include "ichicant.h"
#include "ichicomn.h"
#include "ichister.h"
#include "bcf_s.h"

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Data Structures
struct	tagStereoBondNeighbor

Typedefs
typedef struct tagStereoBondNeighbor	STEREO_BOND_NEIGH

Functions
int	SetHalfStereoBondIllDefPariy (sp_ATOM *at, int jn, int k1, int new_parity)
int	RemoveHalfStereoBond (sp_ATOM *at, int jn, int k1)
int	SetKnownStereoBondParities (CANON_GLOBALS *pCG, sp_ATOM *at, int num_atoms, const AT_RANK *nCanonRank, const AT_RANK *nRank, const AT_RANK *nAtomNumber)
int	MarkKnownEqualStereoBondParities (sp_ATOM *at, int num_atoms, const AT_RANK *nRank, const AT_RANK *nAtomNumber)
int	GetNextNeighborAndRank (sp_ATOM *at, AT_RANK cur, AT_RANK prev, AT_RANK *n, AT_RANK *cr, const AT_RANK *nCanonRank)
int	GetAndCheckNextNeighbors (sp_ATOM *at, AT_RANK cur1, AT_RANK prev1, AT_RANK cur2, AT_RANK prev2, AT_RANK *n1, AT_RANK *n2, AT_RANK *nVisited1, AT_RANK *nVisited2, const AT_RANK *nRank, const AT_RANK *nCanonRank)
AT_RANK	PathsHaveIdenticalKnownParities (sp_ATOM *at, AT_RANK prev1, AT_RANK cur1, AT_RANK prev2, AT_RANK cur2, AT_RANK *nVisited1, AT_RANK *nVisited2, const AT_RANK *nRank, const AT_RANK *nCanonRank, AT_RANK nLength)
int	RemoveKnownNonStereoBondParities (sp_ATOM *at, int num_atoms, const AT_RANK *nCanonRank, const AT_RANK *nRank, CANON_STAT *pCS)
int	SetKnownStereoCenterParities (CANON_GLOBALS *pCG, sp_ATOM *at, int num_atoms, const AT_RANK *nCanonRank, const AT_RANK *nRank, const AT_RANK *nAtomNumber)
int	RemoveKnownNonStereoCenterParities (CANON_GLOBALS *pCG, sp_ATOM *at, int num_atoms, const AT_RANK *nCanonRank, const AT_RANK *nRank, CANON_STAT *pCS)
int	MarkKnownEqualStereoCenterParities (sp_ATOM *at, int num_atoms, const AT_RANK *nRank, const AT_RANK *nAtomNumber)
int	find_atoms_with_parity (sp_ATOM *at, S_CHAR *visited, int from_atom, int cur_atom)
int	SetOneStereoBondIllDefParity (sp_ATOM *at, int jc, int k, int new_parity)
int	RemoveOneStereoBond (sp_ATOM *at, int jc, int k)
int	RemoveOneStereoCenter (sp_ATOM *at, int jc)
int	UnmarkNonStereo (CANON_GLOBALS *pCG, sp_ATOM *at, int num_atoms, const AT_RANK *nRank, const AT_RANK *nAtomNumber, int bIsotopic)
int	FillSingleStereoDescriptors (CANON_GLOBALS *pCG, sp_ATOM *at, int i, int num_trans, const AT_RANK *nRank, AT_STEREO_CARB *LinearCTStereoCarb, int *nStereoCarbLen, int nMaxStereoCarbLen, AT_STEREO_DBLE *LinearCTStereoDble, int *nStereoDbleLen, int nMaxStereoDbleLen, int bAllene)
void	SwitchAtomStereoAndIsotopicStereo (sp_ATOM *at, int num_atoms, int *bSwitched)
void	SetCtToIsotopicStereo (CANON_STAT *pCS, CANON_STAT *pCS2)
void	SetCtToNonIsotopicStereo (CANON_STAT *pCS, CANON_STAT *pCS2)
int	FillAllStereoDescriptors (CANON_GLOBALS *pCG, sp_ATOM *at, int num_atoms, const AT_RANK *nCanonRank, const AT_RANK *nAtomNumberCanon, CANON_STAT *pCS)
int	InvertStereo (sp_ATOM *at, int num_at_tg, AT_RANK *nCanonRank, AT_RANK *nAtomNumberCanon, CANON_STAT *pCS, int bInvertLinearCTStereo)
int	FillOutStereoParities (sp_ATOM *at, int num_atoms, const AT_RANK *nCanonRank, const AT_RANK *nAtomNumberCanon, const AT_RANK *nRank, const AT_RANK *nAtomNumber, CANON_STAT *pCS, CANON_GLOBALS *pCG, int bIsotopic)
int	GetStereoNeighborPos (sp_ATOM *at, int iAt1, int iAt2)
int	GetStereoBondParity (sp_ATOM *at, int i, int n, AT_RANK *nRank)
int	GetPermutationParity (CANON_GLOBALS *pCG, sp_ATOM *at, AT_RANK nAvoidNeighbor, AT_RANK *nCanonRank)
int	GetStereoCenterParity (CANON_GLOBALS *pCG, sp_ATOM *at, int i, AT_RANK *nRank)

Typedef Documentation

STEREO_BOND_NEIGH

typedef struct tagStereoBondNeighbor STEREO_BOND_NEIGH

Function Documentation

FillAllStereoDescriptors()

int FillAllStereoDescriptors	(	CANON_GLOBALS *	pCG,
		sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nCanonRank,
		const AT_RANK *	nAtomNumberCanon,
		CANON_STAT *	pCS
	)

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FillOutStereoParities()

int FillOutStereoParities	(	sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nCanonRank,
		const AT_RANK *	nAtomNumberCanon,
		const AT_RANK *	nRank,
		const AT_RANK *	nAtomNumber,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		int	bIsotopic
	)

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FillSingleStereoDescriptors()

int FillSingleStereoDescriptors	(	CANON_GLOBALS *	pCG,
		sp_ATOM *	at,
		int	i,
		int	num_trans,
		const AT_RANK *	nRank,
		AT_STEREO_CARB *	LinearCTStereoCarb,
		int *	nStereoCarbLen,
		int	nMaxStereoCarbLen,
		AT_STEREO_DBLE *	LinearCTStereoDble,
		int *	nStereoDbleLen,
		int	nMaxStereoDbleLen,
		int	bAllene
	)

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find_atoms_with_parity()

int find_atoms_with_parity	(	sp_ATOM *	at,
		S_CHAR *	visited,
		int	from_atom,
		int	cur_atom
	)

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GetAndCheckNextNeighbors()

int GetAndCheckNextNeighbors	(	sp_ATOM *	at,
		AT_RANK	cur1,
		AT_RANK	prev1,
		AT_RANK	cur2,
		AT_RANK	prev2,
		AT_RANK *	n1,
		AT_RANK *	n2,
		AT_RANK *	nVisited1,
		AT_RANK *	nVisited2,
		const AT_RANK *	nRank,
		const AT_RANK *	nCanonRank
	)

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GetNextNeighborAndRank()

int GetNextNeighborAndRank	(	sp_ATOM *	at,
		AT_RANK	cur,
		AT_RANK	prev,
		AT_RANK *	n,
		AT_RANK *	cr,
		const AT_RANK *	nCanonRank
	)

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GetPermutationParity()

int GetPermutationParity	(	CANON_GLOBALS *	pCG,
		sp_ATOM *	at,
		AT_RANK	nAvoidNeighbor,
		AT_RANK *	nCanonRank
	)

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GetStereoBondParity()

int GetStereoBondParity	(	sp_ATOM *	at,
		int	i,
		int	n,
		AT_RANK *	nRank
	)

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GetStereoCenterParity()

int GetStereoCenterParity	(	CANON_GLOBALS *	pCG,
		sp_ATOM *	at,
		int	i,
		AT_RANK *	nRank
	)

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GetStereoNeighborPos()

int GetStereoNeighborPos	(	sp_ATOM *	at,
		int	iAt1,
		int	iAt2
	)

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InvertStereo()

int InvertStereo	(	sp_ATOM *	at,
		int	num_at_tg,
		AT_RANK *	nCanonRank,
		AT_RANK *	nAtomNumberCanon,
		CANON_STAT *	pCS,
		int	bInvertLinearCTStereo
	)

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MarkKnownEqualStereoBondParities()

int MarkKnownEqualStereoBondParities	(	sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nRank,
		const AT_RANK *	nAtomNumber
	)

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MarkKnownEqualStereoCenterParities()

int MarkKnownEqualStereoCenterParities	(	sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nRank,
		const AT_RANK *	nAtomNumber
	)

PARITY_KNOWN(at[i].stereo_atom_parity) ||

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PathsHaveIdenticalKnownParities()

AT_RANK PathsHaveIdenticalKnownParities	(	sp_ATOM *	at,
		AT_RANK	prev1,
		AT_RANK	cur1,
		AT_RANK	prev2,
		AT_RANK	cur2,
		AT_RANK *	nVisited1,
		AT_RANK *	nVisited2,
		const AT_RANK *	nRank,
		const AT_RANK *	nCanonRank,
		AT_RANK	nLength
	)

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RemoveHalfStereoBond()

int RemoveHalfStereoBond	(	sp_ATOM *	at,
		int	jn,
		int	k1
	)

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RemoveKnownNonStereoBondParities()

int RemoveKnownNonStereoBondParities	(	sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nCanonRank,
		const AT_RANK *	nRank,
		CANON_STAT *	pCS
	)

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RemoveKnownNonStereoCenterParities()

int RemoveKnownNonStereoCenterParities	(	CANON_GLOBALS *	pCG,
		sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nCanonRank,
		const AT_RANK *	nRank,
		CANON_STAT *	pCS
	)

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RemoveOneStereoBond()

int RemoveOneStereoBond	(	sp_ATOM *	at,
		int	jc,
		int	k
	)

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RemoveOneStereoCenter()

int RemoveOneStereoCenter	(	sp_ATOM *	at,
		int	jc
	)

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SetCtToIsotopicStereo()

void SetCtToIsotopicStereo	(	CANON_STAT *	pCS,
		CANON_STAT *	pCS2
	)

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SetCtToNonIsotopicStereo()

void SetCtToNonIsotopicStereo	(	CANON_STAT *	pCS,
		CANON_STAT *	pCS2
	)

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SetHalfStereoBondIllDefPariy()

int SetHalfStereoBondIllDefPariy	(	sp_ATOM *	at,
		int	jn,
		int	k1,
		int	new_parity
	)

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SetKnownStereoBondParities()

int SetKnownStereoBondParities	(	CANON_GLOBALS *	pCG,
		sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nCanonRank,
		const AT_RANK *	nRank,
		const AT_RANK *	nAtomNumber
	)

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SetKnownStereoCenterParities()

int SetKnownStereoCenterParities	(	CANON_GLOBALS *	pCG,
		sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nCanonRank,
		const AT_RANK *	nRank,
		const AT_RANK *	nAtomNumber
	)

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SetOneStereoBondIllDefParity()

int SetOneStereoBondIllDefParity	(	sp_ATOM *	at,
		int	jc,
		int	k,
		int	new_parity
	)

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SwitchAtomStereoAndIsotopicStereo()

void SwitchAtomStereoAndIsotopicStereo	(	sp_ATOM *	at,
		int	num_atoms,
		int *	bSwitched
	)

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UnmarkNonStereo()

int UnmarkNonStereo	(	CANON_GLOBALS *	pCG,
		sp_ATOM *	at,
		int	num_atoms,
		const AT_RANK *	nRank,
		const AT_RANK *	nAtomNumber,
		int	bIsotopic
	)

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