ichimap1.c File Reference

#include <string.h>
#include "mode.h"
#include "ichicomn.h"
#include "bcf_s.h"

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Functions
int	All_SC_Same (AT_RANK canon_rank1, const ppAT_RANK pRankStack1, const ppAT_RANK pRankStack2, const AT_RANK *nAtomNumberCanonFrom, const sp_ATOM *at)
int	Next_SC_At_CanonRank2 (AT_RANK *canon_rank1, AT_RANK *canon_rank1_min, int *bFirstTime, S_CHAR *bAtomUsedForStereo, const ppAT_RANK pRankStack1, const ppAT_RANK pRankStack2, const AT_RANK *nAtomNumberCanonFrom, int num_atoms)
int	CompareLinCtStereoDble (AT_STEREO_DBLE *LinearCTStereoDble1, int nLenLinearCTStereoDble1, AT_STEREO_DBLE *LinearCTStereoDble2, int nLenLinearCTStereoDble2)
int	CompareLinCtStereoCarb (AT_STEREO_CARB *LinearCTStereoCarb1, int nLenLinearCTStereoCarb1, AT_STEREO_CARB *LinearCTStereoCarb2, int nLenLinearCTStereoCarb2)
int	CompareLinCtStereo (AT_STEREO_DBLE *LinearCTStereoDble1, int nLenLinearCTStereoDble1, AT_STEREO_CARB *LinearCTStereoCarb1, int nLenLinearCTStereoCarb1, AT_STEREO_DBLE *LinearCTStereoDble2, int nLenLinearCTStereoDble2, AT_STEREO_CARB *LinearCTStereoCarb2, int nLenLinearCTStereoCarb2)
int	CompareLinCtStereoAtomToValues (AT_STEREO_CARB *LinearCTStereoCarb, AT_RANK at_rank_canon1, U_CHAR parity)
int	bUniqueAtNbrFromMappingRank (AT_RANK **pRankStack, AT_RANK nAtRank, AT_NUMB *nAtNumber)
AT_RANK	nGetMcr (AT_RANK *nEqArray, AT_RANK n)
int	nJoin2Mcrs (AT_RANK *nEqArray, AT_RANK n1, AT_RANK n2)
int	All_SB_Same (AT_RANK canon_rank1, AT_RANK canon_rank2, const ppAT_RANK pRankStack1, const ppAT_RANK pRankStack2, const AT_RANK *nAtomNumberCanonFrom, sp_ATOM *at)
int	Next_SB_At_CanonRanks2 (AT_RANK *canon_rank1, AT_RANK *canon_rank2, AT_RANK *canon_rank1_min, AT_RANK *canon_rank2_min, int *bFirstTime, S_CHAR *bAtomUsedForStereo, const ppAT_RANK pRankStack1, const ppAT_RANK pRankStack2, const AT_RANK *nCanonRankFrom, const AT_RANK *nAtomNumberCanonFrom, const sp_ATOM *at, int num_atoms, int bAllene)
int	NextStereoParity2Test (int *stereo_bond_parity, int *sb_parity_calc, int nNumBest, int nNumWorse, int nNumUnkn, int nNumUndf, int nNumCalc, int vABParityUnknown)
int	CompareLinCtStereoDoubleToValues (AT_STEREO_DBLE *LinearCTStereoDble, AT_RANK at_rank_canon1, AT_RANK at_rank_canon2, U_CHAR bond_parity)
void	SetUseAtomForStereo (S_CHAR *bAtomUsedForStereo, sp_ATOM *at, int num_atoms)
int	CurTreeAlloc (CUR_TREE *cur_tree, int num_atoms)
int	CurTreeReAlloc (CUR_TREE *cur_tree)
void	CurTreeFree (CUR_TREE *cur_tree)
int	CurTreeAddRank (CUR_TREE *cur_tree, AT_NUMB rank)
int	CurTreeIsLastRank (CUR_TREE *cur_tree, AT_NUMB rank)
int	CurTreeRemoveLastRankIfNoAtoms (CUR_TREE *cur_tree)
int	CurTreeAddAtom (CUR_TREE *cur_tree, int at_no)
void	CurTreeKeepLastAtomsOnly (CUR_TREE *cur_tree, int tpos, int shift)
int	CurTreeRemoveIfLastAtom (CUR_TREE *cur_tree, int at_no)
int	CurTreeGetPos (CUR_TREE *cur_tree)
int	CurTreeSetPos (CUR_TREE *cur_tree, int len)
int	CurTreeRemoveLastRank (CUR_TREE *cur_tree)
int	CurTreeIsLastAtomEqu (CUR_TREE *cur_tree, int at_no, AT_NUMB *nSymmStereo)

Function Documentation

All_SB_Same()

int All_SB_Same	(	AT_RANK	canon_rank1,
		AT_RANK	canon_rank2,
		const ppAT_RANK	pRankStack1,
		const ppAT_RANK	pRankStack2,
		const AT_RANK *	nAtomNumberCanonFrom,
		sp_ATOM *	at
	)

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All_SC_Same()

int All_SC_Same	(	AT_RANK	canon_rank1,
		const ppAT_RANK	pRankStack1,
		const ppAT_RANK	pRankStack2,
		const AT_RANK *	nAtomNumberCanonFrom,
		const sp_ATOM *	at
	)

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bUniqueAtNbrFromMappingRank()

int bUniqueAtNbrFromMappingRank	(	AT_RANK **	pRankStack,
		AT_RANK	nAtRank,
		AT_NUMB *	nAtNumber
	)

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CompareLinCtStereo()

int CompareLinCtStereo	(	AT_STEREO_DBLE *	LinearCTStereoDble1,
		int	nLenLinearCTStereoDble1,
		AT_STEREO_CARB *	LinearCTStereoCarb1,
		int	nLenLinearCTStereoCarb1,
		AT_STEREO_DBLE *	LinearCTStereoDble2,
		int	nLenLinearCTStereoDble2,
		AT_STEREO_CARB *	LinearCTStereoCarb2,
		int	nLenLinearCTStereoCarb2
	)

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CompareLinCtStereoAtomToValues()

int CompareLinCtStereoAtomToValues	(	AT_STEREO_CARB *	LinearCTStereoCarb,
		AT_RANK	at_rank_canon1,
		U_CHAR	parity
	)

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CompareLinCtStereoCarb()

int CompareLinCtStereoCarb	(	AT_STEREO_CARB *	LinearCTStereoCarb1,
		int	nLenLinearCTStereoCarb1,
		AT_STEREO_CARB *	LinearCTStereoCarb2,
		int	nLenLinearCTStereoCarb2
	)

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CompareLinCtStereoDble()

int CompareLinCtStereoDble	(	AT_STEREO_DBLE *	LinearCTStereoDble1,
		int	nLenLinearCTStereoDble1,
		AT_STEREO_DBLE *	LinearCTStereoDble2,
		int	nLenLinearCTStereoDble2
	)

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CompareLinCtStereoDoubleToValues()

int CompareLinCtStereoDoubleToValues	(	AT_STEREO_DBLE *	LinearCTStereoDble,
		AT_RANK	at_rank_canon1,
		AT_RANK	at_rank_canon2,
		U_CHAR	bond_parity
	)

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CurTreeAddAtom()

int CurTreeAddAtom	(	CUR_TREE *	cur_tree,
		int	at_no
	)

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CurTreeAddRank()

int CurTreeAddRank	(	CUR_TREE *	cur_tree,
		AT_NUMB	rank
	)

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CurTreeAlloc()

int CurTreeAlloc	(	CUR_TREE *	cur_tree,
		int	num_atoms
	)

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CurTreeFree()

void CurTreeFree

(

CUR_TREE *

cur_tree

)

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CurTreeGetPos()

int CurTreeGetPos

(

CUR_TREE *

cur_tree

)

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CurTreeIsLastAtomEqu()

int CurTreeIsLastAtomEqu	(	CUR_TREE *	cur_tree,
		int	at_no,
		AT_NUMB *	nSymmStereo
	)

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CurTreeIsLastRank()

int CurTreeIsLastRank	(	CUR_TREE *	cur_tree,
		AT_NUMB	rank
	)

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CurTreeKeepLastAtomsOnly()

void CurTreeKeepLastAtomsOnly	(	CUR_TREE *	cur_tree,
		int	tpos,
		int	shift
	)

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CurTreeReAlloc()

int CurTreeReAlloc

(

CUR_TREE *

cur_tree

)

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CurTreeRemoveIfLastAtom()

int CurTreeRemoveIfLastAtom	(	CUR_TREE *	cur_tree,
		int	at_no
	)

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CurTreeRemoveLastRank()

int CurTreeRemoveLastRank

(

CUR_TREE *

cur_tree

)

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CurTreeRemoveLastRankIfNoAtoms()

int CurTreeRemoveLastRankIfNoAtoms

(

CUR_TREE *

cur_tree

)

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CurTreeSetPos()

int CurTreeSetPos	(	CUR_TREE *	cur_tree,
		int	len
	)

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Next_SB_At_CanonRanks2()

int Next_SB_At_CanonRanks2	(	AT_RANK *	canon_rank1,
		AT_RANK *	canon_rank2,
		AT_RANK *	canon_rank1_min,
		AT_RANK *	canon_rank2_min,
		int *	bFirstTime,
		S_CHAR *	bAtomUsedForStereo,
		const ppAT_RANK	pRankStack1,
		const ppAT_RANK	pRankStack2,
		const AT_RANK *	nCanonRankFrom,
		const AT_RANK *	nAtomNumberCanonFrom,
		const sp_ATOM *	at,
		int	num_atoms,
		int	bAllene
	)

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Next_SC_At_CanonRank2()

int Next_SC_At_CanonRank2	(	AT_RANK *	canon_rank1,
		AT_RANK *	canon_rank1_min,
		int *	bFirstTime,
		S_CHAR *	bAtomUsedForStereo,
		const ppAT_RANK	pRankStack1,
		const ppAT_RANK	pRankStack2,
		const AT_RANK *	nAtomNumberCanonFrom,
		int	num_atoms
	)

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NextStereoParity2Test()

int NextStereoParity2Test	(	int *	stereo_bond_parity,
		int *	sb_parity_calc,
		int	nNumBest,
		int	nNumWorse,
		int	nNumUnkn,
		int	nNumUndf,
		int	nNumCalc,
		int	vABParityUnknown
	)

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nGetMcr()

AT_RANK nGetMcr	(	AT_RANK *	nEqArray,
		AT_RANK	n
	)

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nJoin2Mcrs()

int nJoin2Mcrs	(	AT_RANK *	nEqArray,
		AT_RANK	n1,
		AT_RANK	n2
	)

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SetUseAtomForStereo()

void SetUseAtomForStereo	(	S_CHAR *	bAtomUsedForStereo,
		sp_ATOM *	at,
		int	num_atoms
	)

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