ichisort.c File Reference

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

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Macros
#define	STKSIZ   (8*sizeof(void*) - 2)

Functions
void	inchi_qsort (void *pParam, void *base, size_t num, size_t width, int(*comp)(const void *, const void *, void *))
void	inchi_swap (char *a, char *b, size_t width)
int	insertions_sort (void *pCG, void *base, size_t num, size_t width, int(*compare)(const void *, const void *, void *))
int	insertions_sort_AT_NUMBERS (void *pCG, AT_NUMB *base, int num, int(*compare)(const void *e1, const void *e2, void *))
void	insertions_sort_NeighList_AT_NUMBERS (NEIGH_LIST base, AT_RANK *nRank)
int	insertions_sort_AT_RANK (AT_RANK *base, int num)
int	insertions_sort_NeighList_AT_NUMBERS3 (NEIGH_LIST base, AT_RANK *nRank)
void	insertions_sort_NeighListBySymmAndCanonRank (NEIGH_LIST base, const AT_RANK *nSymmRank, const AT_RANK *nCanonRank)
int	CompNeighborsAT_NUMBER (const void *a1, const void *a2, void *p)
int	comp_AT_RANK (const void *a1, const void *a2, void *p)
int	CompRank (const void *a1, const void *a2, void *p)
int	CompRanksOrd (const void *a1, const void *a2, void *p)
int	CompAtomInvariants2Only (const void *a1, const void *a2, void *p)
int	CompAtomInvariants2 (const void *a1, const void *a2, void *p)
int	CompChemElemLex (const void *a1, const void *a2)
int	CompareNeighListLex (NEIGH_LIST pp1, NEIGH_LIST pp2, const AT_RANK *nRank)
int	CompareNeighListLexUpToMaxRank (NEIGH_LIST pp1, NEIGH_LIST pp2, const AT_RANK *nRank, AT_RANK nMaxAtNeighRank)
int	compare_NeighLists (const NEIGH_LIST *op1, const NEIGH_LIST *op2, void *p)
int	CompNeighListRanks (const void *a1, const void *a2, void *p)
int	CompNeighLists (const void *a1, const void *a2, void *p)
int	CompNeighListsUpToMaxRank (const void *a1, const void *a2, void *p)
int	CompNeighListRanksOrd (const void *a1, const void *a2, void *p)
int	CompRanksInvOrd (const void *a1, const void *a2, void *p)
int	CompNeighborsRanksCountEql (const void *a1, const void *a2, void *p)
NEIGH_LIST *	CreateNeighListFromLinearCT (AT_NUMB *LinearCT, int nLenCT, int num_atoms)
NEIGH_LIST *	CreateNeighList (int num_atoms, int num_at_tg, sp_ATOM *at, int bDoubleBondSquare, T_GROUP_INFO *t_group_info)
void	FreeNeighList (NEIGH_LIST *pp)
int	BreakAllTies (CANON_GLOBALS *pCG, int num_atoms, int num_max, AT_RANK **pRankStack, NEIGH_LIST *NeighList, AT_RANK *nTempRank, CANON_STAT *pCS)
int *	iisort (int *list, int num)

Macro Definition Documentation

STKSIZ

#define STKSIZ   (8*sizeof(void*) - 2)

Function Documentation

BreakAllTies()

int BreakAllTies	(	CANON_GLOBALS *	pCG,
		int	num_atoms,
		int	num_max,
		AT_RANK **	pRankStack,
		NEIGH_LIST *	NeighList,
		AT_RANK *	nTempRank,
		CANON_STAT *	pCS
	)

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comp_AT_RANK()

int comp_AT_RANK	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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compare_NeighLists()

int compare_NeighLists	(	const NEIGH_LIST *	op1,
		const NEIGH_LIST *	op2,
		void *	p
	)

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CompareNeighListLex()

int CompareNeighListLex	(	NEIGH_LIST	pp1,
		NEIGH_LIST	pp2,
		const AT_RANK *	nRank
	)

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CompareNeighListLexUpToMaxRank()

int CompareNeighListLexUpToMaxRank	(	NEIGH_LIST	pp1,
		NEIGH_LIST	pp2,
		const AT_RANK *	nRank,
		AT_RANK	nMaxAtNeighRank
	)

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CompAtomInvariants2()

int CompAtomInvariants2	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompAtomInvariants2Only()

int CompAtomInvariants2Only	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompChemElemLex()

int CompChemElemLex	(	const void *	a1,
		const void *	a2
	)

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CompNeighborsAT_NUMBER()

int CompNeighborsAT_NUMBER	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompNeighborsRanksCountEql()

int CompNeighborsRanksCountEql	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompNeighListRanks()

int CompNeighListRanks	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompNeighListRanksOrd()

int CompNeighListRanksOrd	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompNeighLists()

int CompNeighLists	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompNeighListsUpToMaxRank()

int CompNeighListsUpToMaxRank	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompRank()

int CompRank	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompRanksInvOrd()

int CompRanksInvOrd	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CompRanksOrd()

int CompRanksOrd	(	const void *	a1,
		const void *	a2,
		void *	p
	)

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CreateNeighList()

NEIGH_LIST * CreateNeighList	(	int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		int	bDoubleBondSquare,
		T_GROUP_INFO *	t_group_info
	)

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CreateNeighListFromLinearCT()

NEIGH_LIST * CreateNeighListFromLinearCT	(	AT_NUMB *	LinearCT,
		int	nLenCT,
		int	num_atoms
	)

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FreeNeighList()

void FreeNeighList

(

NEIGH_LIST *

pp

)

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iisort()

int * iisort	(	int *	list,
		int	num
	)

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inchi_qsort()

void inchi_qsort	(	void *	pParam,
		void *	base,
		size_t	num,
		size_t	width,
		int(*)(const void *, const void *, void *)	comp
	)

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inchi_swap()

void inchi_swap	(	char *	a,
		char *	b,
		size_t	width
	)

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insertions_sort()

int insertions_sort	(	void *	pCG,
		void *	base,
		size_t	num,
		size_t	width,
		int(*)(const void *, const void *, void *)	compare
	)

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insertions_sort_AT_NUMBERS()

int insertions_sort_AT_NUMBERS	(	void *	pCG,
		AT_NUMB *	base,
		int	num,
		int(*)(const void *e1, const void *e2, void *)	compare
	)

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insertions_sort_AT_RANK()

int insertions_sort_AT_RANK	(	AT_RANK *	base,
		int	num
	)

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insertions_sort_NeighList_AT_NUMBERS()

void insertions_sort_NeighList_AT_NUMBERS	(	NEIGH_LIST	base,
		AT_RANK *	nRank
	)

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insertions_sort_NeighList_AT_NUMBERS3()

int insertions_sort_NeighList_AT_NUMBERS3	(	NEIGH_LIST	base,
		AT_RANK *	nRank
	)

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insertions_sort_NeighListBySymmAndCanonRank()

void insertions_sort_NeighListBySymmAndCanonRank	(	NEIGH_LIST	base,
		const AT_RANK *	nSymmRank,
		const AT_RANK *	nCanonRank
	)

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