ichitaut.h File Reference

#include "ichi_bns.h"
#include "extr_ct.h"

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Data Structures
struct	tagIsotopicTautomerGroup
struct	tagTautomerGroup
struct	tagTautomerNormInfo
struct	tagTautomerGroupsInfo
struct	tagTautomerEndpoint
struct	tagTautomerBondLocation
struct	tagEndpointInfo
struct	tagChargeCandidate
struct	tagChargeGroup
struct	tagChargeGroupsInfo
struct	tagSaltChargeCandidate
struct	tagSaltGroupInfo
struct	tagAtomSizes
struct	tagDfsPath

Macros
#define	T_NUM_NO_ISOTOPIC   2
#define	T_NUM_ISOTOPIC   NUM_H_ISOTOPES /* was 2, now 3 */
#define	T_GROUP_HDR_LEN   (1+T_NUM_NO_ISOTOPIC /*+T_NUM_ISOTOPIC*/) /* LinearCTTautomer */
#define	T_GROUP_ISOWT_MULT   1024 /* (max. number of identical isotopic hydrogens in a taut. group) + 1 */
#define	TGSO_CURR_ORDER   0 /* tGroupNumber: current sorting order */
#define	TGSO_SYMM_RANK   1 /* tSymmRank: symmetry ranks (no isotopes) = min. ordering number > 0. */
#define	TGSO_SYMM_IORDER   2 /* tiGroupNumber: isotopic symmetry rank sorting order */
#define	TGSO_SYMM_IRANK   3 /* tiSymmRank: isotopic symmetry ranks */
#define	TGSO_TOTAL_LEN   4
#define	FLAG_PROTON_NPO_SIMPLE_REMOVED   0x0001
#define	FLAG_PROTON_NP_HARD_REMOVED   0x0002
#define	FLAG_PROTON_AC_SIMPLE_ADDED   0x0004
#define	FLAG_PROTON_AC_SIMPLE_REMOVED   0x0008
#define	FLAG_PROTON_AC_HARD_REMOVED   0x0010
#define	FLAG_PROTON_AC_HARD_ADDED   0x0020
#define	FLAG_PROTON_CHARGE_CANCEL   0x0040
#define	FLAG_PROTON_SINGLE_REMOVED   0x0080
#define	FLAG_NORM_CONSIDER_TAUT
#define	FLAG_FORCE_SALT_TAUT
#define	CANON_FLAG_NO_H_RECANON   0x0001 /* iOther: second canonicalization of the no H structure */
#define	CANON_FLAG_NO_TAUT_H_DIFF   0x0002 /* iOther: NoTautH eq. partition differs from NoH */
#define	CANON_FLAG_ISO_ONLY_NON_TAUT_DIFF   0x0004 /* iOther: eq. partition in isotopic only non-taut differs from non-isotopic */
#define	CANON_FLAG_ISO_TAUT_DIFF   0x0008 /* iBase: isotopic eq. partition in isotopic taut differs from non-isotopic taut */
#define	CANON_FLAG_ISO_FIXED_H_DIFF   0x0010 /* iOther: isotopic eq. partition in fixed H non-taut differs from non-isotopic fixed H */
#define	CHARGED_CPOINT(X, i)   ((X)[i].charge==1)

Typedefs
typedef AT_NUMB	AT_TAUTOMER
typedef AT_ISO_SORT_KEY	T_GROUP_ISOWT
typedef struct tagIsotopicTautomerGroup	AT_ISO_TGROUP
typedef enum tagTG_NumDA	TGNUMDA
typedef struct tagTautomerGroup	T_GROUP
typedef struct tagTautomerNormInfo	TNI
typedef struct tagTautomerGroupsInfo	T_GROUP_INFO
typedef struct tagTautomerEndpoint	T_ENDPOINT
typedef struct tagTautomerBondLocation	T_BONDPOS
typedef struct tagEndpointInfo	ENDPOINT_INFO
typedef struct tagChargeCandidate	C_CANDIDATE
typedef struct tagChargeGroup	C_GROUP
typedef struct tagChargeGroupsInfo	C_GROUP_INFO
typedef struct tagSaltChargeCandidate	S_CANDIDATE
typedef struct tagSaltGroupInfo	S_GROUP_INFO
typedef struct tagAtomSizes	ATOM_SIZES
typedef struct tagDfsPath	DFS_PATH

Enumerations
enum	tagTG_NumDA {   TG_Num_dH , TG_Num_dM , TG_Num_aH , TG_Num_aM ,   TG_Num_dO , TG_Num_aO , TG_NUM_DA }

Functions
int	is_centerpoint_elem (U_CHAR el_number)
int	is_centerpoint_elem_strict (U_CHAR el_number)
int	is_centerpoint_elem_KET (U_CHAR el_number)
int	bIsCenterPointStrict (inp_ATOM *atom, 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)
void	AddAtom2DA (AT_RANK num_DA[], inp_ATOM *atom, int at_no, int bSubtract)
int	AddAtom2num (AT_RANK num[], inp_ATOM *atom, int at_no, int bSubtract)
int	AddEndPoint (T_ENDPOINT *pEndPoint, inp_ATOM *at, int iat)
int	bHasAcidicHydrogen (inp_ATOM *at, int i)
int	bHasOtherExchangableH (inp_ATOM *at, int i)
int	bHasAcidicMinus (inp_ATOM *at, int i)
int	nGet15TautIn6MembAltRing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, int nStartAtom, AT_RANK *nBfsTreePos, DFS_PATH *DfsPath, int nMaxLenBfsTree, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
int	nGet12TautIn5MembAltRing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, int nStartAtom, int nStartAtomNeighbor, AT_RANK *nBfsTreePos, DFS_PATH *DfsPath, int nMaxLenBfsTree, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
int	nGet14TautIn7MembAltRing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, int nStartAtom, int nStartAtomNeighbor, int nStartAtomNeighborEndpoint, int nStartAtomNeighborNeighborEndpoint, AT_RANK *nDfsPathPos, DFS_PATH *DfsPath, int nMaxLenDfsPath, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
int	nGet14TautIn5MembAltRing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, int nStartAtom, int nStartAtomNeighbor, int nStartAtomNeighborEndpoint, int nStartAtomNeighborNeighborEndpoint, AT_RANK *nDfsPathPos, DFS_PATH *DfsPath, int nMaxLenDfsPath, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
int	nGet15TautInAltPath (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, int nStartAtom, AT_RANK *nDfsPathPos, DFS_PATH *DfsPath, int nMaxLenDfsPath, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)

Macro Definition Documentation

CANON_FLAG_ISO_FIXED_H_DIFF

#define CANON_FLAG_ISO_FIXED_H_DIFF   0x0010 /* iOther: isotopic eq. partition in fixed H non-taut differs from non-isotopic fixed H */

CANON_FLAG_ISO_ONLY_NON_TAUT_DIFF

#define CANON_FLAG_ISO_ONLY_NON_TAUT_DIFF   0x0004 /* iOther: eq. partition in isotopic only non-taut differs from non-isotopic */

CANON_FLAG_ISO_TAUT_DIFF

#define CANON_FLAG_ISO_TAUT_DIFF   0x0008 /* iBase: isotopic eq. partition in isotopic taut differs from non-isotopic taut */

CANON_FLAG_NO_H_RECANON

#define CANON_FLAG_NO_H_RECANON   0x0001 /* iOther: second canonicalization of the no H structure */

CANON_FLAG_NO_TAUT_H_DIFF

#define CANON_FLAG_NO_TAUT_H_DIFF   0x0002 /* iOther: NoTautH eq. partition differs from NoH */

CHARGED_CPOINT

#define CHARGED_CPOINT	(		X,
			i
	)		((X)[i].charge==1)

FLAG_FORCE_SALT_TAUT

#define FLAG_FORCE_SALT_TAUT

Value:

                                       ( FLAG_PROTON_NP_HARD_REMOVED  | \
                                       FLAG_PROTON_AC_HARD_REMOVED  | \
                                       FLAG_PROTON_AC_HARD_ADDED    )

FLAG_NORM_CONSIDER_TAUT

#define FLAG_NORM_CONSIDER_TAUT

Value:

                                       ( FLAG_PROTON_NPO_SIMPLE_REMOVED | \
                                       FLAG_PROTON_NP_HARD_REMOVED    | \
                                       FLAG_PROTON_AC_SIMPLE_ADDED    | \
                                       FLAG_PROTON_AC_SIMPLE_REMOVED  | \
                                       FLAG_PROTON_AC_HARD_REMOVED    | \
                                       FLAG_PROTON_AC_HARD_ADDED      | \
                                       FLAG_PROTON_SINGLE_REMOVED     | \
                                       FLAG_PROTON_CHARGE_CANCEL    )

FLAG_PROTON_AC_HARD_ADDED

#define FLAG_PROTON_AC_HARD_ADDED   0x0020

FLAG_PROTON_AC_HARD_REMOVED

#define FLAG_PROTON_AC_HARD_REMOVED   0x0010

FLAG_PROTON_AC_SIMPLE_ADDED

#define FLAG_PROTON_AC_SIMPLE_ADDED   0x0004

FLAG_PROTON_AC_SIMPLE_REMOVED

#define FLAG_PROTON_AC_SIMPLE_REMOVED   0x0008

FLAG_PROTON_CHARGE_CANCEL

#define FLAG_PROTON_CHARGE_CANCEL   0x0040

FLAG_PROTON_NP_HARD_REMOVED

#define FLAG_PROTON_NP_HARD_REMOVED   0x0002

FLAG_PROTON_NPO_SIMPLE_REMOVED

#define FLAG_PROTON_NPO_SIMPLE_REMOVED   0x0001

FLAG_PROTON_SINGLE_REMOVED

#define FLAG_PROTON_SINGLE_REMOVED   0x0080

T_GROUP_HDR_LEN

#define T_GROUP_HDR_LEN   (1+T_NUM_NO_ISOTOPIC /*+T_NUM_ISOTOPIC*/) /* LinearCTTautomer */

T_GROUP_ISOWT_MULT

#define T_GROUP_ISOWT_MULT   1024 /* (max. number of identical isotopic hydrogens in a taut. group) + 1 */

T_NUM_ISOTOPIC

#define T_NUM_ISOTOPIC   NUM_H_ISOTOPES /* was 2, now 3 */

T_NUM_NO_ISOTOPIC

#define T_NUM_NO_ISOTOPIC   2

TGSO_CURR_ORDER

#define TGSO_CURR_ORDER   0 /* tGroupNumber: current sorting order */

TGSO_SYMM_IORDER

#define TGSO_SYMM_IORDER   2 /* tiGroupNumber: isotopic symmetry rank sorting order */

TGSO_SYMM_IRANK

#define TGSO_SYMM_IRANK   3 /* tiSymmRank: isotopic symmetry ranks */

TGSO_SYMM_RANK

#define TGSO_SYMM_RANK   1 /* tSymmRank: symmetry ranks (no isotopes) = min. ordering number > 0. */

TGSO_TOTAL_LEN

#define TGSO_TOTAL_LEN   4

Typedef Documentation

AT_ISO_TGROUP

typedef struct tagIsotopicTautomerGroup AT_ISO_TGROUP

AT_TAUTOMER

typedef AT_NUMB AT_TAUTOMER

ATOM_SIZES

typedef struct tagAtomSizes ATOM_SIZES

C_CANDIDATE

typedef struct tagChargeCandidate C_CANDIDATE

C_GROUP

typedef struct tagChargeGroup C_GROUP

C_GROUP_INFO

typedef struct tagChargeGroupsInfo C_GROUP_INFO

DFS_PATH

typedef struct tagDfsPath DFS_PATH

ENDPOINT_INFO

typedef struct tagEndpointInfo ENDPOINT_INFO

S_CANDIDATE

typedef struct tagSaltChargeCandidate S_CANDIDATE

S_GROUP_INFO

typedef struct tagSaltGroupInfo S_GROUP_INFO

T_BONDPOS

typedef struct tagTautomerBondLocation T_BONDPOS

T_ENDPOINT

typedef struct tagTautomerEndpoint T_ENDPOINT

T_GROUP

typedef struct tagTautomerGroup T_GROUP

T_GROUP_INFO

typedef struct tagTautomerGroupsInfo T_GROUP_INFO

T_GROUP_ISOWT

typedef AT_ISO_SORT_KEY T_GROUP_ISOWT

TGNUMDA

typedef enum tagTG_NumDA TGNUMDA

TNI

typedef struct tagTautomerNormInfo TNI

Enumeration Type Documentation

tagTG_NumDA

enum tagTG_NumDA

Enumerator
TG_Num_dH
TG_Num_dM
TG_Num_aH
TG_Num_aM
TG_Num_dO
TG_Num_aO
TG_NUM_DA

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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bHasAcidicHydrogen()

int bHasAcidicHydrogen	(	inp_ATOM *	at,
		int	i
	)

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bHasAcidicMinus()

int bHasAcidicMinus	(	inp_ATOM *	at,
		int	i
	)

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bHasOtherExchangableH()

int bHasOtherExchangableH	(	inp_ATOM *	at,
		int	i
	)

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bIsCenterPointStrict()

int bIsCenterPointStrict	(	inp_ATOM *	atom,
		int	iat
	)

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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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nGet12TautIn5MembAltRing()

int nGet12TautIn5MembAltRing	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	atom,
		int	nStartAtom,
		int	nStartAtomNeighbor,
		AT_RANK *	nBfsTreePos,
		DFS_PATH *	DfsPath,
		int	nMaxLenBfsTree,
		T_ENDPOINT *	EndPoint,
		int	nMaxNumEndPoint,
		T_BONDPOS *	BondPos,
		int	nMaxNumBondPos,
		int *	pnNumEndPoint,
		int *	pnNumBondPos,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD,
		int	num_atoms
	)

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nGet14TautIn5MembAltRing()

int nGet14TautIn5MembAltRing	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	atom,
		int	nStartAtom,
		int	nStartAtomNeighbor,
		int	nStartAtomNeighborEndpoint,
		int	nStartAtomNeighborNeighborEndpoint,
		AT_RANK *	nDfsPathPos,
		DFS_PATH *	DfsPath,
		int	nMaxLenDfsPath,
		T_ENDPOINT *	EndPoint,
		int	nMaxNumEndPoint,
		T_BONDPOS *	BondPos,
		int	nMaxNumBondPos,
		int *	pnNumEndPoint,
		int *	pnNumBondPos,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD,
		int	num_atoms
	)

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nGet14TautIn7MembAltRing()

int nGet14TautIn7MembAltRing	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	atom,
		int	nStartAtom,
		int	nStartAtomNeighbor,
		int	nStartAtomNeighborEndpoint,
		int	nStartAtomNeighborNeighborEndpoint,
		AT_RANK *	nDfsPathPos,
		DFS_PATH *	DfsPath,
		int	nMaxLenDfsPath,
		T_ENDPOINT *	EndPoint,
		int	nMaxNumEndPoint,
		T_BONDPOS *	BondPos,
		int	nMaxNumBondPos,
		int *	pnNumEndPoint,
		int *	pnNumBondPos,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD,
		int	num_atoms
	)

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nGet15TautIn6MembAltRing()

int nGet15TautIn6MembAltRing	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	atom,
		int	nStartAtom,
		AT_RANK *	nBfsTreePos,
		DFS_PATH *	DfsPath,
		int	nMaxLenBfsTree,
		T_ENDPOINT *	EndPoint,
		int	nMaxNumEndPoint,
		T_BONDPOS *	BondPos,
		int	nMaxNumBondPos,
		int *	pnNumEndPoint,
		int *	pnNumBondPos,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD,
		int	num_atoms
	)

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nGet15TautInAltPath()

int nGet15TautInAltPath	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	atom,
		int	nStartAtom,
		AT_RANK *	nDfsPathPos,
		DFS_PATH *	DfsPath,
		int	nMaxLenDfsPath,
		T_ENDPOINT *	EndPoint,
		int	nMaxNumEndPoint,
		T_BONDPOS *	BondPos,
		int	nMaxNumBondPos,
		int *	pnNumEndPoint,
		int *	pnNumBondPos,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD,
		int	num_atoms
	)

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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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