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Macros | Typedefs | Functions | Variables
ichiqueu.c File Reference
#include <string.h>
#include "mode.h"
#include "ichitaut.h"
#include "bcf_s.h"
+ Include dependency graph for ichiqueu.c:

Macros

#define BOND_WRONG   64
 
#define IS_ALT_OR_DBLBOND(X)
 
#define REPLACE_THE_BOND(X)   ( (X) == BOND_SINGLE || (X) == BOND_DOUBLE || (X) == BOND_ALTERN || (X) == BOND_ALT12NS )
 
#define MAX_DFS_DEPTH   16
 
#define PATH_LEN   8
 
#define PATH_LEN   4
 
#define PATH_LEN   4
 
#define PATH_LEN   4
 

Typedefs

typedef int CHECK_DFS_RING(struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 
typedef int CHECK_CENTERPOINT(inp_ATOM *atom, int iat)
 
typedef int CHECK_DFS_PATH(struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int jNxtNeigh, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 
typedef int CHECK_DFS_CENTERPOINT(inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int jNxtNeigh, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 

Functions

int are_alt_bonds (U_CHAR *bonds, int len)
 
int AddBondsPos (inp_ATOM *atom, T_BONDPOS *BondPosTmp, int nNumBondPosTmp, T_BONDPOS *BondPos, int nMaxNumBondPos, int nNumBondPos)
 
int AddEndPoints (T_ENDPOINT *EndPointTmp, int nNumNewEndPoint, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, int nNumEndPoint)
 
int DFS_FindTautAltPath (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, int nStartAtom, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, int nCycleLen, AT_RANK *nDfsPathPos, DFS_PATH *DfsPath, CHECK_DFS_PATH *CheckDfsPath, CHECK_DFS_CENTERPOINT *CheckCenterPoint, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 
int DFS_FindTautInARing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, int nStartAtom, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, int nCycleLen, AT_RANK *nDfsPathPos, DFS_PATH *DfsPath, CHECK_DFS_RING *CheckDfsRing, CHECK_CENTERPOINT *CheckCenterPoint, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 
int bIsCenterPointStrict (inp_ATOM *atom, int iat)
 
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 nGet12TautIn5MembAltRing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, int nStartAtom, int nStartAtomNeighbor, 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 nGet15TautIn6MembAltRing (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)
 
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)
 
int Check7MembTautRing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 
int Check6MembTautRing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 
int Check15TautPathCenterpoint (inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int jNxtNeigh, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 
int Check15TautPath (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int jNxtNeigh, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 
int Check5MembTautRing (struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)
 

Variables

const int NONE = (AT_RANK) ~0
 
CHECK_DFS_RING Check7MembTautRing
 
CHECK_DFS_RING Check6MembTautRing
 
CHECK_DFS_RING Check5MembTautRing
 
CHECK_DFS_PATH Check15TautPath
 
CHECK_DFS_CENTERPOINT Check15TautPathCenterpoint
 

Macro Definition Documentation

◆ BOND_WRONG

#define BOND_WRONG   64

◆ IS_ALT_OR_DBLBOND

#define IS_ALT_OR_DBLBOND (   X)
Value:
(((X) == BOND_SINGLE || (X) == BOND_DOUBLE)? (X) : \
((X) == BOND_ALTERN || (X) == BOND_TAUTOM || (X) == BOND_ALT12NS)? BOND_ALTERN : \
BOND_WRONG);
BOND_ALT12NS
#define BOND_ALT12NS
Definition extr_ct.h:221
BOND_SINGLE
#define BOND_SINGLE
Definition extr_ct.h:212
BOND_TAUTOM
#define BOND_TAUTOM
Definition extr_ct.h:220
BOND_DOUBLE
#define BOND_DOUBLE
Definition extr_ct.h:213
BOND_ALTERN
#define BOND_ALTERN
Definition extr_ct.h:215
BOND_WRONG
#define BOND_WRONG
Definition ichiqueu.c:179

◆ MAX_DFS_DEPTH

#define MAX_DFS_DEPTH   16

◆ PATH_LEN [1/4]

#define PATH_LEN   8

◆ PATH_LEN [2/4]

#define PATH_LEN   4

◆ PATH_LEN [3/4]

#define PATH_LEN   4

◆ PATH_LEN [4/4]

#define PATH_LEN   4

◆ REPLACE_THE_BOND

#define REPLACE_THE_BOND (   X)    ( (X) == BOND_SINGLE || (X) == BOND_DOUBLE || (X) == BOND_ALTERN || (X) == BOND_ALT12NS )

Typedef Documentation

◆ CHECK_CENTERPOINT

typedef int CHECK_CENTERPOINT(inp_ATOM *atom, int iat)

◆ CHECK_DFS_CENTERPOINT

typedef int CHECK_DFS_CENTERPOINT(inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int jNxtNeigh, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)

◆ CHECK_DFS_PATH

typedef int CHECK_DFS_PATH(struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int jNxtNeigh, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)

◆ CHECK_DFS_RING

typedef int CHECK_DFS_RING(struct tagCANON_GLOBALS *pCG, inp_ATOM *atom, DFS_PATH *DfsPath, int nLenDfsPath, int nStartAtomNeighbor, int nStartAtomNeighbor2, int nStartAtomNeighborNeighbor, T_ENDPOINT *EndPoint, int nMaxNumEndPoint, T_BONDPOS *BondPos, int nMaxNumBondPos, int *pnNumEndPoint, int *pnNumBondPos, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD, int num_atoms)

Function Documentation

◆ AddBondsPos()

int AddBondsPos ( inp_ATOM *  atom,
T_BONDPOS *  BondPosTmp,
int  nNumBondPosTmp,
T_BONDPOS *  BondPos,
int  nMaxNumBondPos,
int  nNumBondPos 
)
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◆ AddEndPoints()

int AddEndPoints ( T_ENDPOINT *  EndPointTmp,
int  nNumNewEndPoint,
T_ENDPOINT *  EndPoint,
int  nMaxNumEndPoint,
int  nNumEndPoint 
)
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◆ are_alt_bonds()

int are_alt_bonds ( U_CHAR *  bonds,
int  len 
)
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◆ bIsCenterPointStrict()

int bIsCenterPointStrict ( inp_ATOM *  atom,
int  iat 
)
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◆ Check15TautPath()

int Check15TautPath ( struct tagCANON_GLOBALS *  pCG,
inp_ATOM *  atom,
DFS_PATH *  DfsPath,
int  nLenDfsPath,
int  jNxtNeigh,
int  nStartAtomNeighbor,
int  nStartAtomNeighbor2,
int  nStartAtomNeighborNeighbor,
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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◆ Check15TautPathCenterpoint()

int Check15TautPathCenterpoint ( inp_ATOM *  atom,
DFS_PATH *  DfsPath,
int  nLenDfsPath,
int  jNxtNeigh,
struct BalancedNetworkStructure *  pBNS,
struct BalancedNetworkData *  pBD,
int  num_atoms 
)
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◆ Check5MembTautRing()

int Check5MembTautRing ( struct tagCANON_GLOBALS *  pCG,
inp_ATOM *  atom,
DFS_PATH *  DfsPath,
int  nLenDfsPath,
int  nStartAtomNeighbor,
int  nStartAtomNeighbor2,
int  nStartAtomNeighborNeighbor,
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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◆ Check6MembTautRing()

int Check6MembTautRing ( struct tagCANON_GLOBALS *  pCG,
inp_ATOM *  atom,
DFS_PATH *  DfsPath,
int  nLenDfsPath,
int  nStartAtomNeighbor,
int  nStartAtomNeighbor2,
int  nStartAtomNeighborNeighbor,
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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◆ Check7MembTautRing()

int Check7MembTautRing ( struct tagCANON_GLOBALS *  pCG,
inp_ATOM *  atom,
DFS_PATH *  DfsPath,
int  nLenDfsPath,
int  nStartAtomNeighbor,
int  nStartAtomNeighbor2,
int  nStartAtomNeighborNeighbor,
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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◆ DFS_FindTautAltPath()

int DFS_FindTautAltPath ( struct tagCANON_GLOBALS *  pCG,
inp_ATOM *  atom,
int  nStartAtom,
int  nStartAtomNeighbor,
int  nStartAtomNeighbor2,
int  nStartAtomNeighborNeighbor,
int  nCycleLen,
AT_RANK *  nDfsPathPos,
DFS_PATH *  DfsPath,
CHECK_DFS_PATH *  CheckDfsPath,
CHECK_DFS_CENTERPOINT *  CheckCenterPoint,
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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◆ DFS_FindTautInARing()

int DFS_FindTautInARing ( struct tagCANON_GLOBALS *  pCG,
inp_ATOM *  atom,
int  nStartAtom,
int  nStartAtomNeighbor,
int  nStartAtomNeighbor2,
int  nStartAtomNeighborNeighbor,
int  nCycleLen,
AT_RANK *  nDfsPathPos,
DFS_PATH *  DfsPath,
CHECK_DFS_RING *  CheckDfsRing,
CHECK_CENTERPOINT *  CheckCenterPoint,
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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◆ nGet12TautIn5MembAltRing()

int nGet12TautIn5MembAltRing ( struct tagCANON_GLOBALS *  pCG,
inp_ATOM *  atom,
int  nStartAtom,
int  nStartAtomNeighbor,
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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◆ 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 *  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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◆ 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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Variable Documentation

◆ Check15TautPath

CHECK_DFS_PATH Check15TautPath

◆ Check15TautPathCenterpoint

CHECK_DFS_CENTERPOINT Check15TautPathCenterpoint

◆ Check5MembTautRing

CHECK_DFS_RING Check5MembTautRing

◆ Check6MembTautRing

CHECK_DFS_RING Check6MembTautRing

◆ Check7MembTautRing

CHECK_DFS_RING Check7MembTautRing

◆ NONE

const int NONE = (AT_RANK) ~0