ichitaut.c File Reference

#include <stdlib.h>
#include <string.h>
#include "mode.h"
#include "ichitaut.h"
#include "ichicomn.h"
#include "ichitime.h"
#include "ichicant.h"
#include "util.h"
#include "bcf_s.h"

Include dependency graph for ichitaut.c:

Data Structures
struct	tagChargeType

Macros
#define	C_SUBTYPE_CHARGED   0
#define	C_SUBTYPE_p_DONOR   1 /* new */
#define	C_SUBTYPE_p_ACCEPT   2 /* new */
#define	C_SUBTYPE_H_ACCEPT   4
#define	C_SUBTYPE_H_DONOR   8
#define	C_SUBTYPE_NEUTRAL   16
#define	MAX_STACK_ARRAY_LEN   127
#define	MAX_TGROUP_ARRAY_LEN   127
#define	C_SUBTYPE_CHARGED   0
#define	C_SUBTYPE_p_DONOR   1 /* new */
#define	C_SUBTYPE_p_ACCEPT   2 /* new */
#define	C_SUBTYPE_H_ACCEPT   4
#define	C_SUBTYPE_H_DONOR   8
#define	C_SUBTYPE_NEUTRAL   16
#define	C_SUBTYPE_CHARGED_NON_TAUT   (C_SUBTYPE_CHARGED)
#define	C_SUBTYPE_CHARGED_p_DONOR   (C_SUBTYPE_CHARGED|C_SUBTYPE_p_DONOR)
#define	C_SUBTYPE_CHARGED_H_ACCEPT   (C_SUBTYPE_CHARGED|C_SUBTYPE_H_ACCEPT)
#define	C_SUBTYPE_CHARGED_H_ACCEPT_p_DONOR   (C_SUBTYPE_CHARGED|C_SUBTYPE_H_ACCEPT|C_SUBTYPE_p_DONOR)
#define	C_SUBTYPE_CHARGED_H_DONOR   (C_SUBTYPE_CHARGED|C_SUBTYPE_H_DONOR |C_SUBTYPE_p_DONOR)
#define	C_SUBTYPE_NEUTRAL_NON_TAUT   (C_SUBTYPE_NEUTRAL)
#define	C_SUBTYPE_NEUTRAL_H_ACCEPT   (C_SUBTYPE_NEUTRAL|C_SUBTYPE_H_ACCEPT)
#define	C_SUBTYPE_NEUTRAL_H_ACCEPT_p_ACCEPT   (C_SUBTYPE_NEUTRAL|C_SUBTYPE_H_ACCEPT|C_SUBTYPE_p_ACCEPT)
#define	C_SUBTYPE_NEUTRAL_H_DONOR   (C_SUBTYPE_NEUTRAL|C_SUBTYPE_H_DONOR)
#define	NUM_C_TYPES   (int)(sizeof( CType )/sizeof(CType[0]))
#define	ALT_PATH_FOUND   (MAX_ATOMS+1)
#define	NO_ENDPOINT   (MAX_ATOMS+2) /* the two defines must be different */
#define	DISABLE_CANDIDATE   10
#define	cPAIR(a, b)   cPair[a+b*nNumLeftCandidates]
#define	ACCEPTOR_PAIR   1
#define	DONOR_PAIR   2
#define	MAX_LOCAL_TGNUM   0 /* was 32; disable since it has not been used */
#define	ALLOWED_EDGE(PBNS, IAT, IBOND)   ( !(PBNS) || !(PBNS)->edge || !(PBNS)->vert || !(PBNS)->edge[(PBNS)->vert[IAT].iedge[IBOND]].forbidden)
#define	ACTUAL_ORDER(PBNS, IAT, IBOND, BTYPE)
#define	MAX_ALT_PATH_LEN   8

Typedefs
typedef struct tagChargeType	CHARGE_TYPE

Functions
int	SetTautomericBonds (inp_ATOM *at, int nNumBondPos, T_BONDPOS *BondPos)
int	CompRankTautomer (const void *a1, const void *a2, void *)
int	RegisterEndPoints (CANON_GLOBALS *pCG, T_GROUP_INFO *t_group_info, T_ENDPOINT *EndPoint, int nNumEndPoints, inp_ATOM *at, int num_atoms, C_GROUP_INFO *cgi, struct BalancedNetworkStructure *pBNS)
int	cmpTGroupNumber (const void *a1, const void *a2)
int	comp_candidates (const void *a1, const void *a2)
int	MoveEndpoint (inp_ATOM *at, S_CANDIDATE *s_candidate, AT_NUMB endpoint, AT_NUMB *nTGroupNewNumbers, AT_NUMB *nTGroupPosition, int nNewTGroupOrd, T_GROUP_INFO *t_group_info)
int	FindAccessibleEndPoints (CANON_GLOBALS *pCG, T_ENDPOINT *EndPoint, int *nNumEndPoints, T_BONDPOS *BondPos, int *nNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, inp_ATOM *at, int num_atoms, C_GROUP_INFO *cgi, int taut_mode)
int	GetChargeType (inp_ATOM *atom, int iat, S_CHAR *cChargeSubtype)
int	GetNeutralRepsIfNeeded (AT_NUMB *pri, AT_NUMB *prj, inp_ATOM *at, int num_atoms, T_ENDPOINT *EndPoint, int nNumEndPoints, C_GROUP_INFO *cgi)
int	bCanBeACPoint (inp_ATOM *at, S_CHAR cCharge, S_CHAR cChangeValence, S_CHAR neutral_bonds_valence, S_CHAR neutral_valence, S_CHAR nEndpointValence, S_CHAR *cChargeSubtype)
int	CmpCCandidates (const void *a1, const void *a2)
int	RegisterCPoints (C_GROUP *c_group, int *pnum_c, int max_num_c, T_GROUP_INFO *t_group_info, int point1, int point2, int ctype, inp_ATOM *at, int num_atoms)
int	GetSaltChargeType (inp_ATOM *at, int at_no, T_GROUP_INFO *t_group_info, int *s_subtype)
int	GetOtherSaltChargeType (inp_ATOM *at, int at_no, T_GROUP_INFO *t_group_info, int *s_subtype, int bAccept_O)
int	MergeSaltTautGroupsBlind (inp_ATOM *at, int s_type, int num_atoms, S_GROUP_INFO *s_group_info, int nNumCandidates, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS)
int	ConnectSaltTGroups2SuperTGroup (inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, int nNumCandidates, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS, int *nNewTGroupNumber, int *vertSuperTGroup)
int	bDoNotMergeNonTautAtom (inp_ATOM *at, int at_no)
int	GetOtherSaltType (inp_ATOM *at, int at_no, int *s_subtype)
int	is_centerpoint_elem (U_CHAR el_number)
int	is_centerpoint_elem_KET (U_CHAR el_number)
int	is_centerpoint_elem_strict (U_CHAR el_number)
int	AddAtom2num (AT_RANK num[], inp_ATOM *atom, int at_no, int bSubtract)
void	AddAtom2DA (AT_RANK num_DA[], inp_ATOM *atom, int at_no, int bSubtract)
int	AddEndPoint (T_ENDPOINT *pEndPoint, inp_ATOM *at, int iat)
int	nGetEndpointInfo (inp_ATOM *atom, int iat, ENDPOINT_INFO *eif)
int	nGetEndpointInfo_PT_22_00 (inp_ATOM *atom, int iat, ENDPOINT_INFO *eif)
int	nGetEndpointInfo_PT_16_00 (inp_ATOM *atom, int iat, ENDPOINT_INFO *eif)
int	nGetEndpointInfo_PT_06_00 (inp_ATOM *atom, int iat, ENDPOINT_INFO *eif)
int	nGetEndpointInfo_PT_39_00 (inp_ATOM *atom, int iat, ENDPOINT_INFO *eif)
int	nGetEndpointInfo_PT_13_00 (inp_ATOM *atom, int iat, ENDPOINT_INFO *eif)
int	nGetEndpointInfo_PT_18_00 (inp_ATOM *atom, int iat, ENDPOINT_INFO *eif)
int	nGetEndpointInfo_KET (inp_ATOM *atom, int iat, ENDPOINT_INFO *eif)
int	MarkChargeGroups (struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, C_GROUP_INFO *c_group_info, T_GROUP_INFO *t_group_info, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD)
int	MarkSaltChargeGroups2 (CANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD)
int	MarkSaltChargeGroups (CANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD)
int	MergeSaltTautGroups (CANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS)
int	MakeIsotopicHGroup (inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, T_GROUP_INFO *t_group_info)
int	MarkTautomerGroups (CANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD)
int	free_t_group_info (T_GROUP_INFO *t_group_info)
int	make_a_copy_of_t_group_info (T_GROUP_INFO *t_group_info, T_GROUP_INFO *t_group_info_orig)
int	set_tautomer_iso_sort_keys (T_GROUP_INFO *t_group_info)
int	CountTautomerGroups (sp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info)
int	SortTautomerGroupsAndEndpoints (CANON_GLOBALS *pCG, T_GROUP_INFO *t_group_info, int num_atoms, int num_at_tg, AT_RANK *nRank)

Variables
const CHARGE_TYPE	CType []

Macro Definition Documentation

ACCEPTOR_PAIR

#define ACCEPTOR_PAIR   1

ACTUAL_ORDER

#define ACTUAL_ORDER	(		PBNS,
			IAT,
			IBOND,
			BTYPE
	)

Value:

    ( ((PBNS) && (PBNS)->edge && (PBNS)->vert &&\
    ((BTYPE)==BOND_ALT_123 || (BTYPE)==BOND_ALT_13 || (BTYPE)==BOND_ALT_23))? (PBNS)->edge[(PBNS)->vert[IAT].iedge[IBOND]].flow+BOND_TYPE_SINGLE:(BTYPE))

ALLOWED_EDGE

#define ALLOWED_EDGE	(		PBNS,
			IAT,
			IBOND
	)		( !(PBNS) || !(PBNS)->edge || !(PBNS)->vert || !(PBNS)->edge[(PBNS)->vert[IAT].iedge[IBOND]].forbidden)

ALT_PATH_FOUND

#define ALT_PATH_FOUND   (MAX_ATOMS+1)

C_SUBTYPE_CHARGED [1/2]

#define C_SUBTYPE_CHARGED   0

C_SUBTYPE_CHARGED [2/2]

#define C_SUBTYPE_CHARGED   0

C_SUBTYPE_CHARGED_H_ACCEPT

#define C_SUBTYPE_CHARGED_H_ACCEPT   (C_SUBTYPE_CHARGED|C_SUBTYPE_H_ACCEPT)

C_SUBTYPE_CHARGED_H_ACCEPT_p_DONOR

#define C_SUBTYPE_CHARGED_H_ACCEPT_p_DONOR   (C_SUBTYPE_CHARGED|C_SUBTYPE_H_ACCEPT|C_SUBTYPE_p_DONOR)

C_SUBTYPE_CHARGED_H_DONOR

#define C_SUBTYPE_CHARGED_H_DONOR   (C_SUBTYPE_CHARGED|C_SUBTYPE_H_DONOR |C_SUBTYPE_p_DONOR)

C_SUBTYPE_CHARGED_NON_TAUT

#define C_SUBTYPE_CHARGED_NON_TAUT   (C_SUBTYPE_CHARGED)

C_SUBTYPE_CHARGED_p_DONOR

#define C_SUBTYPE_CHARGED_p_DONOR   (C_SUBTYPE_CHARGED|C_SUBTYPE_p_DONOR)

C_SUBTYPE_H_ACCEPT [1/2]

#define C_SUBTYPE_H_ACCEPT   4

C_SUBTYPE_H_ACCEPT [2/2]

#define C_SUBTYPE_H_ACCEPT   4

C_SUBTYPE_H_DONOR [1/2]

#define C_SUBTYPE_H_DONOR   8

C_SUBTYPE_H_DONOR [2/2]

#define C_SUBTYPE_H_DONOR   8

C_SUBTYPE_NEUTRAL [1/2]

#define C_SUBTYPE_NEUTRAL   16

C_SUBTYPE_NEUTRAL [2/2]

#define C_SUBTYPE_NEUTRAL   16

C_SUBTYPE_NEUTRAL_H_ACCEPT

#define C_SUBTYPE_NEUTRAL_H_ACCEPT   (C_SUBTYPE_NEUTRAL|C_SUBTYPE_H_ACCEPT)

C_SUBTYPE_NEUTRAL_H_ACCEPT_p_ACCEPT

#define C_SUBTYPE_NEUTRAL_H_ACCEPT_p_ACCEPT   (C_SUBTYPE_NEUTRAL|C_SUBTYPE_H_ACCEPT|C_SUBTYPE_p_ACCEPT)

C_SUBTYPE_NEUTRAL_H_DONOR

#define C_SUBTYPE_NEUTRAL_H_DONOR   (C_SUBTYPE_NEUTRAL|C_SUBTYPE_H_DONOR)

C_SUBTYPE_NEUTRAL_NON_TAUT

#define C_SUBTYPE_NEUTRAL_NON_TAUT   (C_SUBTYPE_NEUTRAL)

C_SUBTYPE_p_ACCEPT [1/2]

#define C_SUBTYPE_p_ACCEPT   2 /* new */

C_SUBTYPE_p_ACCEPT [2/2]

#define C_SUBTYPE_p_ACCEPT   2 /* new */

C_SUBTYPE_p_DONOR [1/2]

#define C_SUBTYPE_p_DONOR   1 /* new */

C_SUBTYPE_p_DONOR [2/2]

#define C_SUBTYPE_p_DONOR   1 /* new */

cPAIR

#define cPAIR	(		a,
			b
	)		cPair[a+b*nNumLeftCandidates]

DISABLE_CANDIDATE

#define DISABLE_CANDIDATE   10

DONOR_PAIR

#define DONOR_PAIR   2

MAX_ALT_PATH_LEN

#define MAX_ALT_PATH_LEN   8

MAX_LOCAL_TGNUM

#define MAX_LOCAL_TGNUM   0 /* was 32; disable since it has not been used */

MAX_STACK_ARRAY_LEN

#define MAX_STACK_ARRAY_LEN   127

MAX_TGROUP_ARRAY_LEN

#define MAX_TGROUP_ARRAY_LEN   127

NO_ENDPOINT

#define NO_ENDPOINT   (MAX_ATOMS+2) /* the two defines must be different */

NUM_C_TYPES

#define NUM_C_TYPES   (int)(sizeof( CType )/sizeof(CType[0]))

Typedef Documentation

CHARGE_TYPE

typedef struct tagChargeType CHARGE_TYPE

Function Documentation

AddAtom2DA()

void AddAtom2DA	(	AT_RANK	num_DA[],
		inp_ATOM *	atom,
		int	at_no,
		int	bSubtract
	)

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AddAtom2num()

int AddAtom2num	(	AT_RANK	num[],
		inp_ATOM *	atom,
		int	at_no,
		int	bSubtract
	)

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AddEndPoint()

int AddEndPoint	(	T_ENDPOINT *	pEndPoint,
		inp_ATOM *	at,
		int	iat
	)

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bCanBeACPoint()

int bCanBeACPoint	(	inp_ATOM *	at,
		S_CHAR	cCharge,
		S_CHAR	cChangeValence,
		S_CHAR	neutral_bonds_valence,
		S_CHAR	neutral_valence,
		S_CHAR	nEndpointValence,
		S_CHAR *	cChargeSubtype
	)

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bDoNotMergeNonTautAtom()

int bDoNotMergeNonTautAtom	(	inp_ATOM *	at,
		int	at_no
	)

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CmpCCandidates()

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

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cmpTGroupNumber()

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

comp_candidates()

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

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CompRankTautomer()

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

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ConnectSaltTGroups2SuperTGroup()

int ConnectSaltTGroups2SuperTGroup	(	inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		int	nNumCandidates,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS,
		int *	nNewTGroupNumber,
		int *	vertSuperTGroup
	)

CountTautomerGroups()

int CountTautomerGroups	(	sp_ATOM *	at,
		int	num_atoms,
		T_GROUP_INFO *	t_group_info
	)

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FindAccessibleEndPoints()

int FindAccessibleEndPoints	(	CANON_GLOBALS *	pCG,
		T_ENDPOINT *	EndPoint,
		int *	nNumEndPoints,
		T_BONDPOS *	BondPos,
		int *	nNumBondPos,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD,
		inp_ATOM *	at,
		int	num_atoms,
		C_GROUP_INFO *	cgi,
		int	taut_mode
	)

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free_t_group_info()

int free_t_group_info

(

T_GROUP_INFO *

t_group_info

)

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GetChargeType()

int GetChargeType	(	inp_ATOM *	atom,
		int	iat,
		S_CHAR *	cChargeSubtype
	)

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GetNeutralRepsIfNeeded()

int GetNeutralRepsIfNeeded	(	AT_NUMB *	pri,
		AT_NUMB *	prj,
		inp_ATOM *	at,
		int	num_atoms,
		T_ENDPOINT *	EndPoint,
		int	nNumEndPoints,
		C_GROUP_INFO *	cgi
	)

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GetOtherSaltChargeType()

int GetOtherSaltChargeType	(	inp_ATOM *	at,
		int	at_no,
		T_GROUP_INFO *	t_group_info,
		int *	s_subtype,
		int	bAccept_O
	)

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GetOtherSaltType()

int GetOtherSaltType	(	inp_ATOM *	at,
		int	at_no,
		int *	s_subtype
	)

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GetSaltChargeType()

int GetSaltChargeType	(	inp_ATOM *	at,
		int	at_no,
		T_GROUP_INFO *	t_group_info,
		int *	s_subtype
	)

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is_centerpoint_elem()

int is_centerpoint_elem

(

U_CHAR

el_number

)

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is_centerpoint_elem_KET()

int is_centerpoint_elem_KET

(

U_CHAR

el_number

)

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is_centerpoint_elem_strict()

int is_centerpoint_elem_strict

(

U_CHAR

el_number

)

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make_a_copy_of_t_group_info()

int make_a_copy_of_t_group_info	(	T_GROUP_INFO *	t_group_info,
		T_GROUP_INFO *	t_group_info_orig
	)

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MakeIsotopicHGroup()

int MakeIsotopicHGroup	(	inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		T_GROUP_INFO *	t_group_info
	)

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MarkChargeGroups()

int MarkChargeGroups	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		C_GROUP_INFO *	c_group_info,
		T_GROUP_INFO *	t_group_info,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD
	)

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MarkSaltChargeGroups()

int MarkSaltChargeGroups	(	CANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD
	)

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MarkSaltChargeGroups2()

int MarkSaltChargeGroups2	(	CANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD
	)

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MarkTautomerGroups()

int MarkTautomerGroups	(	CANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD
	)

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MergeSaltTautGroups()

int MergeSaltTautGroups	(	CANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS
	)

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MergeSaltTautGroupsBlind()

int MergeSaltTautGroupsBlind	(	inp_ATOM *	at,
		int	s_type,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		int	nNumCandidates,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS
	)

MoveEndpoint()

int MoveEndpoint	(	inp_ATOM *	at,
		S_CANDIDATE *	s_candidate,
		AT_NUMB	endpoint,
		AT_NUMB *	nTGroupNewNumbers,
		AT_NUMB *	nTGroupPosition,
		int	nNewTGroupOrd,
		T_GROUP_INFO *	t_group_info
	)

nGetEndpointInfo()

int nGetEndpointInfo	(	inp_ATOM *	atom,
		int	iat,
		ENDPOINT_INFO *	eif
	)

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nGetEndpointInfo_KET()

int nGetEndpointInfo_KET	(	inp_ATOM *	atom,
		int	iat,
		ENDPOINT_INFO *	eif
	)

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nGetEndpointInfo_PT_06_00()

int nGetEndpointInfo_PT_06_00	(	inp_ATOM *	atom,
		int	iat,
		ENDPOINT_INFO *	eif
	)

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nGetEndpointInfo_PT_13_00()

int nGetEndpointInfo_PT_13_00	(	inp_ATOM *	atom,
		int	iat,
		ENDPOINT_INFO *	eif
	)

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nGetEndpointInfo_PT_16_00()

int nGetEndpointInfo_PT_16_00	(	inp_ATOM *	atom,
		int	iat,
		ENDPOINT_INFO *	eif
	)

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nGetEndpointInfo_PT_18_00()

int nGetEndpointInfo_PT_18_00	(	inp_ATOM *	atom,
		int	iat,
		ENDPOINT_INFO *	eif
	)

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nGetEndpointInfo_PT_22_00()

int nGetEndpointInfo_PT_22_00	(	inp_ATOM *	atom,
		int	iat,
		ENDPOINT_INFO *	eif
	)

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nGetEndpointInfo_PT_39_00()

int nGetEndpointInfo_PT_39_00	(	inp_ATOM *	atom,
		int	iat,
		ENDPOINT_INFO *	eif
	)

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RegisterCPoints()

int RegisterCPoints	(	C_GROUP *	c_group,
		int *	pnum_c,
		int	max_num_c,
		T_GROUP_INFO *	t_group_info,
		int	point1,
		int	point2,
		int	ctype,
		inp_ATOM *	at,
		int	num_atoms
	)

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RegisterEndPoints()

int RegisterEndPoints	(	CANON_GLOBALS *	pCG,
		T_GROUP_INFO *	t_group_info,
		T_ENDPOINT *	EndPoint,
		int	nNumEndPoints,
		inp_ATOM *	at,
		int	num_atoms,
		C_GROUP_INFO *	cgi,
		struct BalancedNetworkStructure *	pBNS
	)

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set_tautomer_iso_sort_keys()

int set_tautomer_iso_sort_keys

(

T_GROUP_INFO *

t_group_info

)

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SetTautomericBonds()

int SetTautomericBonds	(	inp_ATOM *	at,
		int	nNumBondPos,
		T_BONDPOS *	BondPos
	)

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SortTautomerGroupsAndEndpoints()

int SortTautomerGroupsAndEndpoints	(	CANON_GLOBALS *	pCG,
		T_GROUP_INFO *	t_group_info,
		int	num_atoms,
		int	num_at_tg,
		AT_RANK *	nRank
	)

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Variable Documentation

CType

const CHARGE_TYPE CType[]

Initial value:

=
{
    { "N\0",  1, 3, 3, 1, 0, 0 },
    { "P\0",  1, 3, 3, 1, 1, 0 },
 
    { "O\0",  1, 2, 2, 1, 2, 2 }, 
    { "S\0",  1, 2, 2, 1, 3, 2 }, 
    { "Se",   1, 2, 2, 1, 4, 2 }, 
    { "Te",   1, 2, 2, 1, 5, 2 }, 
 
}