#include <stdlib.h>
#include <string.h>
#include <stdint.h>
#include "mode.h"
#include "ichitime.h"
#include "ichicant.h"
#include "ichierr.h"
#include "ichitaut.h"
#include "ichinorm.h"
#include "util.h"
#include "ichister.h"
#include "ichi_bns.h"
#include "bcf_s.h"
#include "logging.h"

Include dependency graph for ichi_bns.c:

Data Structures
struct	tagProtonRemovalMaskAndType

struct	tagAltPathChanges

Macros
#define	BNS_MARK_ONLY_BLOCKS 1 /* 1 => find only blocks, do not search for ring systems */

#define	ALLOW_ONLY_SIMPLE_ALT_PATH 0 /* 0 => allow alt. path to contain same bond 2 times (in opposite directions) */

#define	CHECK_TG_ALT_PATH

#define	FIX_CPOINT_BOND_CAP 1 /* 1=> fix bug in case of double bond from neutral cpoint */

#define	RESET_EDGE_FORBIDDEN_MASK 1 /* 1: previous; 0: do not apply "edge->forbidden &= pBNS->edge_forbidden_mask" */

#define	IS_FORBIDDEN(EDGE_FORBIDDEN, PBNS) (EDGE_FORBIDDEN)

#define	ATBIT_NP_Plus (1 << ATTOT_NUM_NP_Plus)

#define	ATBIT_NP_Proton (1 << ATTOT_NUM_NP_Proton)

#define	ATBIT_NP_H (1 << ATTOT_NUM_NP_H)

#define	ATBIT_N_Minus (1 << ATTOT_NUM_N_Minus)

#define	ATBIT_NP (1 << ATTOT_NUM_NP)

#define	ATBIT_ON (1 << ATTOT_NUM_ON)

#define	ATBIT_COH (1 << ATTOT_NUM_COH)

#define	ATBIT_CSH (1 << ATTOT_NUM_CSH)

#define	ATBIT_ZOH (1 << ATTOT_NUM_ZOH)

#define	ATBIT_OOH (1 << ATTOT_NUM_OOH)

#define	ATBIT_ZOOH (1 << ATTOT_NUM_ZOOH)

#define	ATBIT_NOH (1 << ATTOT_NUM_NOH)

#define	ATBIT_N_OH (1 << ATTOT_NUM_N_OH)

#define	ATBIT_CO (1 << ATTOT_NUM_CO)

#define	ATBIT_ZO (1 << ATTOT_NUM_ZO)

#define	ATBIT_NO (1 << ATTOT_NUM_NO)

#define	ATBIT_N_O (1 << ATTOT_NUM_N_O)

#define	ATBIT_CO_Minus (1 << ATTOT_NUM_CO_Minus)

#define	ATBIT_CS_Minus (1 << ATTOT_NUM_CS_Minus)

#define	ATBIT_ZO_Minus (1 << ATTOT_NUM_ZO_Minus)

#define	ATBIT_OO_Minus (1 << ATTOT_NUM_OO_Minus)

#define	ATBIT_ZOO_Minus (1 << ATTOT_NUM_ZOO_Minus)

#define	ATBIT_NO_Minus (1 << ATTOT_NUM_NO_Minus)

#define	ATBIT_N_O_Minus (1 << ATTOT_NUM_N_O_Minus)

#define	ATBIT_O_Minus (1 << ATTOT_NUM_O_Minus)

#define	ATBIT_OH_Plus (1 << ATTOT_NUM_OH_Plus)

#define	ATBIT_O_Plus (1 << ATTOT_NUM_O_Plus)

#define	ATBIT_Proton (1 << ATTOT_NUM_Proton)

#define	ATBIT_HalAnion (1 << ATTOT_NUM_HalAnion)

#define	ATBIT_HalAcid (1 << ATTOT_NUM_HalAcid)

#define	ATBIT_Errors (1 << ATTOT_NUM_Errors)

#define	PR_SIMPLE_MSK (ATBIT_NP_Proton \| ATBIT_OH_Plus)

#define	PR_SIMPLE_TYP (ATT_ATOM_N \| ATT_ATOM_P \| ATT_O_PLUS)

#define	ATBIT_MSK_NP (ATBIT_NP_Plus \| ATBIT_NP_Proton \| ATBIT_NP_H \| ATBIT_N_Minus \| ATBIT_NP)

#define	KNOWN_ACIDIC_TYPE (ATT_ACIDIC_CO \| ATT_ACIDIC_S \| ATT_OO \| ATT_ZOO \| ATT_NO)

#define	ATBIT_MSK_OS

#define	ATBIT_MSK_H

#define	ATTYP_OS (ATT_ACIDIC_CO \| ATT_ACIDIC_S \| ATT_OO \| ATT_ZOO \| ATT_NO /\| ATT_OTHER_NEG_O/ \| ATT_OTHER_ZO)

#define	ATTYP_NP (ATT_ATOM_N \| ATT_ATOM_P)

#define	ATTYP_N (ATT_ATOM_N)

#define	ATTYP_P (ATT_ATOM_P)

#define	AR_ANY_OH 0 /* 1 => create unknown to be acidic anions */

#define	AR_SIMPLE_STEPS 3

#define	AR_SIMPLE_MSK1 (ATBIT_COH \| ATBIT_CSH \| ATBIT_OOH \| ATBIT_ZOOH \| ATBIT_NOH \| ATBIT_HalAcid)

#define	AR_SIMPLE_TYP1 (ATT_ACIDIC_CO \| ATT_ACIDIC_S \| ATT_OO \| ATT_ZOO \| ATT_NO \| ATT_HalAcid)

#define	AR_SIMPLE_MSK2 (AR_ANY_OH? (ATBIT_N_OH) :0)

#define	AR_SIMPLE_TYP2 (AR_ANY_OH? (ATT_N_O) :0)

#define	AR_SIMPLE_MSK3 (AR_ANY_OH? (ATBIT_ZOH) :0)

#define	AR_SIMPLE_TYP3 (AR_ANY_OH? (ATT_OTHER_ZO):0)

#define	AA_ANY_O_Minus 0 /* 1 => neutralize unknown to be acidic anions */

#define	AA_SIMPLE_STEPS 3

#define	AA_SIMPLE_MSK1 (ATBIT_CO_Minus \| ATBIT_CS_Minus \| ATBIT_OO_Minus \| ATBIT_ZOO_Minus \| ATBIT_NO_Minus \| ATBIT_O_Minus \| ATBIT_HalAnion)

#define	AA_SIMPLE_TYP1 (ATT_ACIDIC_CO \| ATT_ACIDIC_S \| ATT_OO \| ATT_ZOO \| ATT_NO \| ATT_OH_MINUS \| ATT_HalAnion )

#define	AA_SIMPLE_MSK2 (AA_ANY_O_Minus? (ATBIT_N_O_Minus) :0)

#define	AA_SIMPLE_TYP2 (AA_ANY_O_Minus? (ATT_N_O) :0)

#define	AA_SIMPLE_MSK3 (AA_ANY_O_Minus? (ATBIT_ZO_Minus \| ATBIT_O_Minus):0)

#define	AA_SIMPLE_TYP3 (AA_ANY_O_Minus? (ATT_OTHER_ZO) :0)

#define	AA_SIMPLE_STEPS 4

#define	AA_SIMPLE_MSK4 ATBIT_N_Minus

#define	AA_SIMPLE_TYP4 ATT_NP_MINUS_V23

#define	PR_HARD_MSK_POS ATBIT_MSK_NP

#define	PR_HARD_TYP_POS ATTYP_N

#define	PR_HARD_TYP_POSP ATTYP_P

#define	PR_HARD_MSK_NEG (ATBIT_MSK_NP \| ATBIT_MSK_OS)

#define	PR_HARD_TYP_NEG (ATTYP_N \| ATTYP_OS)

#define	PR_HARD_MSK_H (ATBIT_MSK_NP \| ATBIT_MSK_OS)

#define	PR_HARD_TYP_H (ATTYP_N \| ATTYP_OS)

#define	AR_HARD_MSK_POS ATBIT_MSK_NP

#define	AR_HARD_TYP_POS ATTYP_N

#define	AR_HARD_MSK_NEG (ATBIT_MSK_NP \| ATBIT_MSK_OS)

#define	AR_HARD_TYP_NEG (ATTYP_N \| ATTYP_OS)

#define	AR_HARD_MSK_HA (ATBIT_CO \| ATBIT_NO )

#define	AR_HARD_TYP_HA (ATT_ACIDIC_CO \| ATT_NO)

#define	AR_HARD_MSK_HN ((ATBIT_MSK_NP \| ATBIT_MSK_OS) & ~AR_HARD_MSK_HA)

#define	AR_HARD_TYP_HN ((ATTYP_N \| ATTYP_OS) /& ~AR_HARD_TYP_HA/)

#define	AA_HARD_MSK_POS ATBIT_MSK_NP

#define	AA_HARD_TYP_POS ATTYP_N

#define	AA_HARD_MSK_NEG ((ATBIT_MSK_NP \| ATBIT_MSK_OS) & ~(ATBIT_CO \| ATBIT_NO ))

#define	AA_HARD_TYP_NEG (ATTYP_N \| ATTYP_OS)

#define	AA_HARD_MSK_CO (ATBIT_CO \| ATBIT_NO )

#define	AA_HARD_TYP_CO (ATT_ACIDIC_CO \| ATT_NO)

#define	AA_HARD_MSK_H (ATBIT_MSK_NP \| ATBIT_MSK_OS)

#define	AA_HARD_TYP_H (ATTYP_N \| ATTYP_OS)

#define	BNS_MAX_NUM_FLOW_CHANGES (1+2*MAX_BOND_EDGE_CAP)

#define	TREE_NOT_IN_M 0 /* not in T or T' */

#define	TREE_IN_2 1 /* in T' and not s-reachable */

#define	TREE_IN_2BLOSS 2 /* in T' and in a blossom, is s-reachable */

#define	TREE_IN_1 3 /* in T and is s-reachable */

#define	TREE_IS_S_REACHABLE(X) (Tree[X] >= TREE_IN_2BLOSS)

#define	TREE_IS_ON_SCANQ TREE_IS_S_REACHABLE

#define	TREE_MARK(X, MARK) do{ if( Tree[X] < MARK ) Tree[X]=MARK; }while(0)

#define	prim(v) (Vertex)((v)^1)

#define	SwitchEdge_Vert1(u) SwitchEdge[u][0]

#define	SwitchEdge_Vert2(u) Get2ndEdgeVertex( pBNS, SwitchEdge[u] )

#define	SwitchEdge_IEdge(u) SwitchEdge[u][1]

#define	MAX_NEIGH 6

#define	ALL_NONMETAL_Z 0

#define	BNS_CHK_ALTP_NO_ALTPATH 0

#define	BNS_CHK_ALTP_SAME_TGROUP 1

#define	BNS_CHK_ALTP_SAME_VERTEX 2

#define	BNS_CHK_ALTP_SET_SUCCESS 4

#define	ALT_PATH_TAUTOM 1

#define	ALT_PATH_CHARGE 2

#define	ALT_PATH_4_SALT 3

#define	MAX_NUM_RAD 256

#define	CHECK_TACN 1

#define	BT_ALTERN_BOND 1 /* 1-2, possibly stereo */

#define	BT_OTHER_ALTERN_BOND 2 /* 1-3, 2-3, 1-2-3 alternating non-stereo non-taut bonds */

#define	BT_ALTERN_NS_BOND 4

#define	BT_TAUTOM_BOND 8

#define	BT_ALTERN_UNKN_BOND 16

#define	BT_IGNORE_BOND 0

#define	BT_NONSTEREO_MASK (BT_TAUTOM_BOND\|BT_ALTERN_NS_BOND)

#define	BT_ALT_BOND_MASK (BT_ALTERN_BOND\|BT_OTHER_ALTERN_BOND)

#define	BT_NONTAUT_BOND_MASK (BT_ALTERN_BOND\|BT_OTHER_ALTERN_BOND\|BT_ALTERN_NS_BOND)

#define	nBlockNumberAltBns flow /* internal variable of the DFS traversal: mark traversed bonds */

#define	nNumAtInBlockAltBns cap

#define	nBondTypeInpAltBns pass /* 0=>cannot be stereo at all, 1=>alt or taut non-stereo, 2=>can be stereo */

#define	nBondNonStereoAltBns cap /* 1=>found to be non-stereogenic although BondTypeInp=2; 0=>as in BondTypeInp */

#define	bCutVertexAltBns st_edge.cap0 /* cut-vertex flag */

#define	nRingSystemAltBns st_edge.cap /* ordering number of a ring system */

#define	nNumAtInRingSystemAltBns st_edge.flow0 /* number of vertices in a ring system */

#define	nBlockSystemAltBns st_edge.flow /* result of the DFS traversal: even cirquit must be within one block */

#define	valenceAltBns num_adj_edges

#define	RI_ERR_ALLOC (-1)

#define	RI_ERR_SYNTAX (-2)

#define	RI_ERR_PROGR (-3)

Typedefs
typedef enum tagAtTypeTotals	AT_TYPE_TOTALS

typedef struct tagProtonRemovalMaskAndType	PRMAT

typedef struct tagAltPathChanges	ALT_PATH_CHANGES

Enumerations
enum	tagAtTypeTotals { ATTOT_NUM_NP_Plus , ATTOT_NUM_NP_Proton , ATTOT_NUM_NP_H , ATTOT_NUM_N_Minus , ATTOT_NUM_NP , ATTOT_NUM_ON , ATTOT_NUM_COH , ATTOT_NUM_CSH , ATTOT_NUM_ZOH , ATTOT_NUM_OOH , ATTOT_NUM_ZOOH , ATTOT_NUM_NOH , ATTOT_NUM_N_OH , ATTOT_NUM_CO , ATTOT_NUM_ZO , ATTOT_NUM_NO , ATTOT_NUM_N_O , ATTOT_NUM_CO_Minus , ATTOT_NUM_CS_Minus , ATTOT_NUM_ZO_Minus , ATTOT_NUM_OO_Minus , ATTOT_NUM_ZOO_Minus , ATTOT_NUM_NO_Minus , ATTOT_NUM_N_O_Minus , ATTOT_NUM_O_Minus , ATTOT_NUM_OH_Plus , ATTOT_NUM_O_Plus , ATTOT_NUM_Proton , ATTOT_NUM_HalAnion , ATTOT_NUM_HalAcid , ATTOT_NUM_Errors , ATTOT_TOT_CHARGE , ATTOT_NUM_CHARGES , ATTOT_ARRAY_LEN }

Functions
int	RestoreRadicalsOnly (BN_STRUCT pBNS, BN_DATA pBD, inp_ATOM *at)

int	bRadChangesAtomType (BN_STRUCT pBNS, BN_DATA pBD, Vertex v, Vertex v_1, Vertex v_2)

int	BnsAdjustFlowBondsRad (BN_STRUCT pBNS, BN_DATA pBD, inp_ATOM *at, int num_atoms)

int	SetAtomRadAndChemValFromVertexCapFlow (BN_STRUCT pBNS, inp_ATOM atom, int v1)

int	bNeedToTestTheFlow (int bond_type, int nTestFlow, int bTestForNonStereoBond)

int	RestoreEdgeFlow (BNS_EDGE *edge, int delta, int bChangeFlow)

int	SetAtomBondType (BNS_EDGE edge, U_CHAR bond_type12, U_CHAR *bond_type21, int delta, int bChangeFlow)

int	RestoreBnStructFlow (BN_STRUCT *pBNS, int bChangeFlow)

int	CompTGroupNumber (const void tg1, const void tg2, void *p)

int	CompCGroupNumber (const void cg1, const void cg2, void *p)

int	ReInitBnStructForAltBns (BN_STRUCT pBNS, inp_ATOM at, int num_atoms, int bUnknAltAsNoStereo)

int	MarkRingSystemsAltBns (BN_STRUCT *pBNS, int bUnknAltAsNoStereo)

int	MarkNonStereoAltBns (BN_STRUCT pBNS, inp_ATOM at, int num_atoms, int bUnknAltAsNoStereo)

int	GetVertexDegree (BN_STRUCT *pBNS, Vertex v)

Vertex	Get2ndEdgeVertex (BN_STRUCT *pBNS, Edge uv)

Vertex	GetVertexNeighbor (BN_STRUCT pBNS, Vertex v, int neigh, EdgeIndex iedge)

int	GetEdgePointer (BN_STRUCT pBNS, Vertex u, Vertex v, EdgeIndex iuv, BNS_EDGE uv, S_CHAR s_or_t)

int	AugmentEdge (BN_STRUCT *pBNS, Vertex u, Vertex v, EdgeIndex iuv, int delta, S_CHAR bReverse, int bChangeFlow)

int	rescap_mark (BN_STRUCT *pBNS, Vertex u, Vertex v, EdgeIndex iuv)

int	rescap (BN_STRUCT *pBNS, Vertex u, Vertex v, EdgeIndex iuv)

Vertex	FindBase (Vertex u, Vertex *BasePtr)

int	FindPathToVertex_s (Vertex x, Edge SwitchEdge, Vertex BasePtr, Vertex *Path, int MaxPathLen)

Vertex	MakeBlossom (BN_STRUCT pBNS, Vertex ScanQ, int pQSize, Vertex Pu, Vertex Pv, int max_len_Pu_Pv, Edge SwitchEdge, Vertex BasePtr, Vertex u, Vertex v, EdgeIndex iuv, Vertex b_u, Vertex b_v, S_CHAR Tree)

int	PullFlow (BN_STRUCT pBNS, Edge SwitchEdge, Vertex x, Vertex y, int delta, S_CHAR bReverse, int bChangeFlow)

int	FindPathCap (BN_STRUCT pBNS, Edge SwitchEdge, Vertex x, Vertex y, int delta)

int	SetBondsFromBnStructFlow (BN_STRUCT pBNS, inp_ATOM at, int num_atoms, int bChangeFlow0)

int	MarkAtomsAtTautGroups (BN_STRUCT pBNS, int num_atoms, BN_AATG pAATG, int nEnd1, int nEnd2)

int	nMinFlow2Check (BN_STRUCT *pBNS, int iedge)

int	nMaxFlow2Check (BN_STRUCT *pBNS, int iedge)

int	nCurFlow2Check (BN_STRUCT *pBNS, int iedge)

int	bSetFlowToCheckOneBond (BN_STRUCT pBNS, int iedge, int flow, BNS_FLOW_CHANGES fcd)

int	bRestoreFlowAfterCheckOneBond (BN_STRUCT pBNS, BNS_FLOW_CHANGES fcd)

int	bSetBondsAfterCheckOneBond (BN_STRUCT pBNS, BNS_FLOW_CHANGES fcd, int nTestFlow, inp_ATOM *at, int num_atoms, int bChangeFlow)

int	BnsTestAndMarkAltBonds (BN_STRUCT pBNS, BN_DATA pBD, inp_ATOM at, int num_atoms, BNS_FLOW_CHANGES fcd, int bChangeFlow, int nBondTypeToTest)

int	fix_special_bonds (BN_STRUCT pBNS, inp_ATOM at, int num_atoms, int edge_forbidden_mask)

int	TempFix_NH_NH_Bonds (BN_STRUCT pBNS, inp_ATOM at, int num_atoms)

int	CorrectFixing_NH_NH_Bonds (BN_STRUCT pBNS, inp_ATOM at, int num_atoms)

int	fix_explicitly_indicated_bonds (int nebend, int ebend, BN_STRUCT pBNS, inp_ATOM *at, int num_atoms)

int	bSetBnsToCheckAltPath (BN_STRUCT pBNS, int nVertDoubleBond, int nVertSingleBond, AT_NUMB type, int path_type, ALT_PATH_CHANGES apc, BNS_FLOW_CHANGES fcd, int nDots)

int	bRestoreBnsAfterCheckAltPath (BN_STRUCT pBNS, ALT_PATH_CHANGES apc, int bChangeFlow)

Vertex	GetGroupVertex (BN_STRUCT *pBNS, Vertex v1, AT_NUMB type)

BNS_IEDGE	GetEdgeToGroupVertex (BN_STRUCT *pBNS, Vertex v1, AT_NUMB type)

int	bAddNewVertex (BN_STRUCT pBNS, int nVertDoubleBond, int nCap, int nFlow, int nMaxAdjEdges, int nDots)

int	AddNewEdge (BNS_VERTEX p1, BNS_VERTEX p2, BN_STRUCT *pBNS, int nEdgeCap, int nEdgeFlow)

int	bAddStCapToAVertex (BN_STRUCT pBNS, Vertex v1, Vertex v2, VertexFlow nOldCapVertSingleBond, int *nDots, int bAdjacentDonors)

static void	remove_alt_bond_marks (inp_ATOM *at, int num_atoms)

int	bIsBnsEndpoint (BN_STRUCT *pBNS, int v)

int	mark_at_type (inp_ATOM *atom, int num_atoms, int nAtTypeTotals[])

int	GetAtomChargeType (inp_ATOM atom, int at_no, int nAtTypeTotals[], int pMask, int bSubtract)

int	AddChangedAtHChargeBNS (inp_ATOM at, int num_atoms, int nAtTypeTotals[], S_CHAR mark)

int	EliminatePlusMinusChargeAmbiguity (BN_STRUCT *pBNS, int num_atoms)

int	AddOrRemoveExplOrImplH (int nDelta, inp_ATOM at, int num_atoms, AT_NUMB at_no, T_GROUP_INFO t_group_info)

int	SubtractOrChangeAtHChargeBNS (BN_STRUCT pBNS, inp_ATOM at, int num_atoms, int nAtTypeTotals[], S_CHAR mark, T_GROUP_INFO t_group_info, int bSubtract)

int	is_Z_atom (U_CHAR el_number)

int	IsZOX (inp_ATOM *atom, int at_x, int ord)

int	SimpleRemoveHplusNPO (inp_ATOM at, int num_atoms, int nAtTypeTotals[], T_GROUP_INFO t_group_info)

int	CreateCGroupInBnStruct (inp_ATOM at, int num_atoms, BN_STRUCT pBNS, int nType, int nMask, int nCharge)

int	CreateTGroupInBnStruct (inp_ATOM at, int num_atoms, BN_STRUCT pBNS, int nType, int nMask)

int	RemoveLastGroupFromBnStruct (inp_ATOM at, int num_atoms, int tg, BN_STRUCT pBNS)

int	SetInitCapFlowToCurrent (BN_STRUCT *pBNS)

int	SimpleRemoveAcidicProtons (inp_ATOM at, int num_atoms, BN_AATG pAATG, int num2remove)

int	SimpleAddAcidicProtons (inp_ATOM at, int num_atoms, BN_AATG pAATG, int num2add)

int	HardRemoveAcidicProtons (struct tagCANON_GLOBALS pCG, inp_ATOM at, int num_atoms, BN_AATG pAATG, int num2remove, int nNumCanceledCharges, BN_STRUCT pBNS, BN_DATA pBD)

int	HardAddAcidicProtons (struct tagCANON_GLOBALS pCG, inp_ATOM at, int num_atoms, BN_AATG pAATG, int num2add, int nNumCanceledCharges, BN_STRUCT pBNS, BN_DATA pBD)

int	HardRemoveHplusNP (struct tagCANON_GLOBALS pCG, inp_ATOM at, int num_atoms, int bCancelChargesAlways, int nNumCanceledCharges, BN_AATG pAATG, BN_STRUCT pBNS, BN_DATA pBD)

int	RemoveNPProtonsAndAcidCharges (struct tagCANON_GLOBALS pCG, inp_ATOM at, int num_atoms, BN_AATG pAATG, BN_STRUCT pBNS, BN_DATA *pBD)

Vertex	GetPrevVertex (BN_STRUCT pBNS, Vertex y, Edge SwitchEdge, EdgeIndex *iuv)

int	bIgnoreVertexNonTACN_atom (BN_STRUCT *pBNS, Vertex u, Vertex v)

int	bIgnoreVertexNonTACN_group (BN_STRUCT pBNS, Vertex v, Vertex w, Edge SwitchEdge)

int	bIsRemovedHfromNHaion (BN_STRUCT *pBNS, Vertex u, Vertex v)

int	bIsAggressiveDeprotonation (BN_STRUCT pBNS, Vertex v, Vertex w, Edge SwitchEdge)

int	bIsAtomTypeHard (inp_ATOM *at, int endpoint, int nType, int nMask, int nCharge)

int	bIsHDonorAccAtomType (inp_ATOM at, int endpoint, int cSubType)

int	bIsNegAtomType (inp_ATOM at, int i, int cSubType)

int	RegisterRadEndpoint (BN_STRUCT pBNS, BN_DATA pBD, Vertex u)

int	cmp_rad_endpoints (const void a1, const void a2)

int	cmp_endpoints_rad (const void a1, const void a2)

int	bHasChargedNeighbor (inp_ATOM *at, int iat)

int	RunBalancedNetworkSearch (BN_STRUCT pBNS, BN_DATA pBD, int bChangeFlow)

int	nBondsValenceInpAt (const inp_ATOM at, int nNumAltBonds, int *nNumWrongBonds)
	Gets the number of bond valences.

int	SetForbiddenEdges (BN_STRUCT pBNS, inp_ATOM at, int num_atoms, int forbidden_mask, int nebend, int *ebend)

void	update_some_attype_totals (int nAtTypeTotals[], int mask, int delta, S_CHAR at_charge)

int	bIsHardRemHCandidate (inp_ATOM at, int i, int cSubType)

int	bHasAcidicHydrogen (inp_ATOM *at, int i)

int	bHasOtherExchangableH (inp_ATOM *at, int i)

int	bHasAcidicMinus (inp_ATOM *at, int i)

int	mark_alt_bonds_and_taut_groups (struct tagINCHI_CLOCK ic, struct tagCANON_GLOBALS pCG, inp_ATOM at, inp_ATOM at_fixed_bonds_out, int num_atoms, struct tagInchiTime ulTimeOutTime, T_GROUP_INFO t_group_info, INCHI_MODE inpbTautFlags, INCHI_MODE inpbTautFlagsDone, int nebend, int *ebend)

int	bExistsAnyAltPath (CANON_GLOBALS pCG, BN_STRUCT pBNS, BN_DATA pBD, inp_ATOM at, int num_atoms, int nVert2, int nVert1, int path_type)

int	RemoveRadEndpoints (BN_STRUCT pBNS, BN_DATA pBD, inp_ATOM *at)

int	SetRadEndpoints (BN_STRUCT pBNS, BN_DATA pBD, BRS_MODE bRadSrchMode)

int	SetRadEndpoints2 (CANON_GLOBALS pCG, BN_STRUCT pBNS, BN_DATA *pBD, BRS_MODE bRadSrchMode)

int	bExistsAltPath (CANON_GLOBALS pCG, BN_STRUCT pBNS, BN_DATA pBD, BN_AATG pAATG, inp_ATOM *at, int num_atoms, int nVertDoubleBond, int nVertSingleBond, int path_type)

BN_STRUCT *	AllocateAndInitBnStruct (inp_ATOM at, int num_atoms, int nMaxAddAtoms, int nMaxAddEdges, int max_altp, int pNum_changed_bonds)

BN_STRUCT *	DeAllocateBnStruct (BN_STRUCT *pBNS)

int	ReInitBnStructAltPaths (BN_STRUCT *pBNS)

int	ReInitBnStructAddGroups (CANON_GLOBALS pCG, BN_STRUCT pBNS, inp_ATOM at, int num_atoms, T_GROUP_INFO tgi, C_GROUP_INFO *cgi)

int	ReInitBnStruct (BN_STRUCT pBNS, inp_ATOM at, int num_at, int bRemoveGroupsFromAtoms)

int	AddTGroups2BnStruct (CANON_GLOBALS pCG, BN_STRUCT pBNS, inp_ATOM at, int num_atoms, T_GROUP_INFO tgi)

int	AddCGroups2BnStruct (CANON_GLOBALS pCG, BN_STRUCT pBNS, inp_ATOM at, int num_atoms, C_GROUP_INFO cgi)

void	ClearAllBnDataVertices (Vertex *v, Vertex value, int size)

void	ClearAllBnDataEdges (Edge *e, Vertex value, int size)

BN_DATA *	DeAllocateBnData (BN_DATA *pBD)

BN_DATA *	AllocateAndInitBnData (int max_num_vertices)

int	ReInitBnData (BN_DATA *pBD)

int	BalancedNetworkSearch (BN_STRUCT pBNS, BN_DATA pBD, int bChangeFlow)

int	AddRemoveProtonsRestr (inp_ATOM at, int num_atoms, int num_protons_to_add, int nNumProtAddedByRestr, INCHI_MODE bNormalizationFlags, int num_tg, int nChargeRevrs, int nChargeInChI)

int	AddRemoveIsoProtonsRestr (inp_ATOM *at, int num_atoms, NUM_H num_protons_to_add[], int num_tg)

Variables
int	ArTypMask []

int	AaTypMask []

Macro Definition Documentation

◆ AA_ANY_O_Minus

#define AA_ANY_O_Minus 0 /* 1 => neutralize unknown to be acidic anions */

◆ AA_HARD_MSK_CO

#define AA_HARD_MSK_CO (ATBIT_CO | ATBIT_NO )

◆ AA_HARD_MSK_H

#define AA_HARD_MSK_H (ATBIT_MSK_NP | ATBIT_MSK_OS)

◆ AA_HARD_MSK_NEG

#define AA_HARD_MSK_NEG ((ATBIT_MSK_NP | ATBIT_MSK_OS) & ~(ATBIT_CO | ATBIT_NO ))

◆ AA_HARD_MSK_POS

#define AA_HARD_MSK_POS ATBIT_MSK_NP

◆ AA_HARD_TYP_CO

#define AA_HARD_TYP_CO (ATT_ACIDIC_CO | ATT_NO)

◆ AA_HARD_TYP_H

#define AA_HARD_TYP_H (ATTYP_N | ATTYP_OS)

◆ AA_HARD_TYP_NEG

#define AA_HARD_TYP_NEG (ATTYP_N | ATTYP_OS)

◆ AA_HARD_TYP_POS

#define AA_HARD_TYP_POS ATTYP_N

◆ AA_SIMPLE_MSK1

◆ AA_SIMPLE_MSK2

#define AA_SIMPLE_MSK2 (AA_ANY_O_Minus? (ATBIT_N_O_Minus) :0)

◆ AA_SIMPLE_MSK3

#define AA_SIMPLE_MSK3 (AA_ANY_O_Minus? (ATBIT_ZO_Minus | ATBIT_O_Minus):0)

◆ AA_SIMPLE_MSK4

#define AA_SIMPLE_MSK4 ATBIT_N_Minus

◆ AA_SIMPLE_STEPS [1/2]

#define AA_SIMPLE_STEPS 3

◆ AA_SIMPLE_STEPS [2/2]

#define AA_SIMPLE_STEPS 4

◆ AA_SIMPLE_TYP1

◆ AA_SIMPLE_TYP2

#define AA_SIMPLE_TYP2 (AA_ANY_O_Minus? (ATT_N_O) :0)

◆ AA_SIMPLE_TYP3

#define AA_SIMPLE_TYP3 (AA_ANY_O_Minus? (ATT_OTHER_ZO) :0)

◆ AA_SIMPLE_TYP4

#define AA_SIMPLE_TYP4 ATT_NP_MINUS_V23

◆ ALL_NONMETAL_Z

#define ALL_NONMETAL_Z 0

◆ ALLOW_ONLY_SIMPLE_ALT_PATH

#define ALLOW_ONLY_SIMPLE_ALT_PATH 0 /* 0 => allow alt. path to contain same bond 2 times (in opposite directions) */

◆ ALT_PATH_4_SALT

#define ALT_PATH_4_SALT 3

◆ ALT_PATH_CHARGE

#define ALT_PATH_CHARGE 2

◆ ALT_PATH_TAUTOM

#define ALT_PATH_TAUTOM 1

◆ AR_ANY_OH

#define AR_ANY_OH 0 /* 1 => create unknown to be acidic anions */

◆ AR_HARD_MSK_HA

#define AR_HARD_MSK_HA (ATBIT_CO | ATBIT_NO )

◆ AR_HARD_MSK_HN

#define AR_HARD_MSK_HN ((ATBIT_MSK_NP | ATBIT_MSK_OS) & ~AR_HARD_MSK_HA)

◆ AR_HARD_MSK_NEG

#define AR_HARD_MSK_NEG (ATBIT_MSK_NP | ATBIT_MSK_OS)

◆ AR_HARD_MSK_POS

#define AR_HARD_MSK_POS ATBIT_MSK_NP

◆ AR_HARD_TYP_HA

#define AR_HARD_TYP_HA (ATT_ACIDIC_CO | ATT_NO)

◆ AR_HARD_TYP_HN

#define AR_HARD_TYP_HN ((ATTYP_N | ATTYP_OS) /*& ~AR_HARD_TYP_HA*/)

◆ AR_HARD_TYP_NEG

#define AR_HARD_TYP_NEG (ATTYP_N | ATTYP_OS)

◆ AR_HARD_TYP_POS

#define AR_HARD_TYP_POS ATTYP_N

◆ AR_SIMPLE_MSK1

◆ AR_SIMPLE_MSK2

#define AR_SIMPLE_MSK2 (AR_ANY_OH? (ATBIT_N_OH) :0)

◆ AR_SIMPLE_MSK3

#define AR_SIMPLE_MSK3 (AR_ANY_OH? (ATBIT_ZOH) :0)

◆ AR_SIMPLE_STEPS

#define AR_SIMPLE_STEPS 3

◆ AR_SIMPLE_TYP1

◆ AR_SIMPLE_TYP2

#define AR_SIMPLE_TYP2 (AR_ANY_OH? (ATT_N_O) :0)

◆ AR_SIMPLE_TYP3

#define AR_SIMPLE_TYP3 (AR_ANY_OH? (ATT_OTHER_ZO):0)

◆ ATBIT_CO

#define ATBIT_CO (1 << ATTOT_NUM_CO)

◆ ATBIT_CO_Minus

#define ATBIT_CO_Minus (1 << ATTOT_NUM_CO_Minus)

◆ ATBIT_COH

#define ATBIT_COH (1 << ATTOT_NUM_COH)

◆ ATBIT_CS_Minus

#define ATBIT_CS_Minus (1 << ATTOT_NUM_CS_Minus)

◆ ATBIT_CSH

#define ATBIT_CSH (1 << ATTOT_NUM_CSH)

◆ ATBIT_Errors

#define ATBIT_Errors (1 << ATTOT_NUM_Errors)

◆ ATBIT_HalAcid

#define ATBIT_HalAcid (1 << ATTOT_NUM_HalAcid)

◆ ATBIT_HalAnion

#define ATBIT_HalAnion (1 << ATTOT_NUM_HalAnion)

◆ ATBIT_MSK_H

#define ATBIT_MSK_H

Value:

ATBIT_ZOOH | ATBIT_NOH | ATBIT_N_OH)

ATBIT_N_OH

#define ATBIT_N_OH

Definition ichi_bns.c:103

ATBIT_OOH

#define ATBIT_OOH

Definition ichi_bns.c:100

ATBIT_NP_Proton

#define ATBIT_NP_Proton

Definition ichi_bns.c:92

ATBIT_NP_H

#define ATBIT_NP_H

Definition ichi_bns.c:93

ATBIT_NOH

#define ATBIT_NOH

Definition ichi_bns.c:102

ATBIT_ZOOH

#define ATBIT_ZOOH

Definition ichi_bns.c:101

ATBIT_ZOH

#define ATBIT_ZOH

Definition ichi_bns.c:99

ATBIT_COH

#define ATBIT_COH

Definition ichi_bns.c:97

ATBIT_CSH

#define ATBIT_CSH

Definition ichi_bns.c:98

◆ ATBIT_MSK_NP

#define ATBIT_MSK_NP (ATBIT_NP_Plus | ATBIT_NP_Proton | ATBIT_NP_H | ATBIT_N_Minus | ATBIT_NP)

◆ ATBIT_MSK_OS

#define ATBIT_MSK_OS

Value:

                        (ATBIT_COH | ATBIT_CSH | ATBIT_ZOH | ATBIT_OOH | ATBIT_ZOOH | ATBIT_NOH | ATBIT_N_OH |\
                        ATBIT_CO | ATBIT_ZO  | ATBIT_NO | ATBIT_N_O |\
                        ATBIT_CO_Minus | ATBIT_CS_Minus | ATBIT_ZO_Minus | ATBIT_OO_Minus |\
                        ATBIT_ZOO_Minus | ATBIT_NO_Minus | ATBIT_N_O_Minus /*| ATBIT_O_Minus*/ )

◆ ATBIT_N_Minus

#define ATBIT_N_Minus (1 << ATTOT_NUM_N_Minus)

◆ ATBIT_N_O

#define ATBIT_N_O (1 << ATTOT_NUM_N_O)

◆ ATBIT_N_O_Minus

#define ATBIT_N_O_Minus (1 << ATTOT_NUM_N_O_Minus)

◆ ATBIT_N_OH

#define ATBIT_N_OH (1 << ATTOT_NUM_N_OH)

◆ ATBIT_NO

#define ATBIT_NO (1 << ATTOT_NUM_NO)

◆ ATBIT_NO_Minus

#define ATBIT_NO_Minus (1 << ATTOT_NUM_NO_Minus)

◆ ATBIT_NOH

#define ATBIT_NOH (1 << ATTOT_NUM_NOH)

◆ ATBIT_NP

#define ATBIT_NP (1 << ATTOT_NUM_NP)

◆ ATBIT_NP_H

#define ATBIT_NP_H (1 << ATTOT_NUM_NP_H)

◆ ATBIT_NP_Plus

#define ATBIT_NP_Plus (1 << ATTOT_NUM_NP_Plus)

◆ ATBIT_NP_Proton

#define ATBIT_NP_Proton (1 << ATTOT_NUM_NP_Proton)

◆ ATBIT_O_Minus

#define ATBIT_O_Minus (1 << ATTOT_NUM_O_Minus)

◆ ATBIT_O_Plus

#define ATBIT_O_Plus (1 << ATTOT_NUM_O_Plus)

◆ ATBIT_OH_Plus

#define ATBIT_OH_Plus (1 << ATTOT_NUM_OH_Plus)

◆ ATBIT_ON

#define ATBIT_ON (1 << ATTOT_NUM_ON)

◆ ATBIT_OO_Minus

#define ATBIT_OO_Minus (1 << ATTOT_NUM_OO_Minus)

◆ ATBIT_OOH

#define ATBIT_OOH (1 << ATTOT_NUM_OOH)

◆ ATBIT_Proton

#define ATBIT_Proton (1 << ATTOT_NUM_Proton)

◆ ATBIT_ZO

#define ATBIT_ZO (1 << ATTOT_NUM_ZO)

◆ ATBIT_ZO_Minus

#define ATBIT_ZO_Minus (1 << ATTOT_NUM_ZO_Minus)

◆ ATBIT_ZOH

#define ATBIT_ZOH (1 << ATTOT_NUM_ZOH)

◆ ATBIT_ZOO_Minus

#define ATBIT_ZOO_Minus (1 << ATTOT_NUM_ZOO_Minus)

◆ ATBIT_ZOOH

#define ATBIT_ZOOH (1 << ATTOT_NUM_ZOOH)

◆ ATTYP_N

#define ATTYP_N (ATT_ATOM_N)

◆ ATTYP_NP

#define ATTYP_NP (ATT_ATOM_N | ATT_ATOM_P)

◆ ATTYP_OS

#define ATTYP_OS (ATT_ACIDIC_CO | ATT_ACIDIC_S | ATT_OO | ATT_ZOO | ATT_NO /*| ATT_OTHER_NEG_O*/ | ATT_OTHER_ZO)

◆ ATTYP_P

#define ATTYP_P (ATT_ATOM_P)

◆ bCutVertexAltBns

#define bCutVertexAltBns st_edge.cap0 /* cut-vertex flag */

◆ BNS_CHK_ALTP_NO_ALTPATH

#define BNS_CHK_ALTP_NO_ALTPATH 0

◆ BNS_CHK_ALTP_SAME_TGROUP

#define BNS_CHK_ALTP_SAME_TGROUP 1

◆ BNS_CHK_ALTP_SAME_VERTEX

#define BNS_CHK_ALTP_SAME_VERTEX 2

◆ BNS_CHK_ALTP_SET_SUCCESS

#define BNS_CHK_ALTP_SET_SUCCESS 4

◆ BNS_MARK_ONLY_BLOCKS

#define BNS_MARK_ONLY_BLOCKS 1 /* 1 => find only blocks, do not search for ring systems */

◆ BNS_MAX_NUM_FLOW_CHANGES

#define BNS_MAX_NUM_FLOW_CHANGES (1+2*MAX_BOND_EDGE_CAP)

◆ BT_ALT_BOND_MASK

#define BT_ALT_BOND_MASK (BT_ALTERN_BOND|BT_OTHER_ALTERN_BOND)

◆ BT_ALTERN_BOND

#define BT_ALTERN_BOND 1 /* 1-2, possibly stereo */

◆ BT_ALTERN_NS_BOND

#define BT_ALTERN_NS_BOND 4

◆ BT_ALTERN_UNKN_BOND

#define BT_ALTERN_UNKN_BOND 16

◆ BT_IGNORE_BOND

#define BT_IGNORE_BOND 0

◆ BT_NONSTEREO_MASK

#define BT_NONSTEREO_MASK (BT_TAUTOM_BOND|BT_ALTERN_NS_BOND)

◆ BT_NONTAUT_BOND_MASK

#define BT_NONTAUT_BOND_MASK (BT_ALTERN_BOND|BT_OTHER_ALTERN_BOND|BT_ALTERN_NS_BOND)

◆ BT_OTHER_ALTERN_BOND

#define BT_OTHER_ALTERN_BOND 2 /* 1-3, 2-3, 1-2-3 alternating non-stereo non-taut bonds */

◆ BT_TAUTOM_BOND

#define BT_TAUTOM_BOND 8

◆ CHECK_TACN

#define CHECK_TACN 1

◆ CHECK_TG_ALT_PATH

#define CHECK_TG_ALT_PATH

Value:

0 /* 1=> when chacking alt path of a tautomeric atom modify

t-group, not the atom */

◆ FIX_CPOINT_BOND_CAP

#define FIX_CPOINT_BOND_CAP 1 /* 1=> fix bug in case of double bond from neutral cpoint */

◆ IS_FORBIDDEN

#define IS_FORBIDDEN	(	EDGE_FORBIDDEN,
		PBNS
	)	(EDGE_FORBIDDEN)

◆ KNOWN_ACIDIC_TYPE

#define KNOWN_ACIDIC_TYPE (ATT_ACIDIC_CO | ATT_ACIDIC_S | ATT_OO | ATT_ZOO | ATT_NO)

◆ MAX_NEIGH

#define MAX_NEIGH 6

◆ MAX_NUM_RAD

#define MAX_NUM_RAD 256

◆ nBlockNumberAltBns

#define nBlockNumberAltBns flow /* internal variable of the DFS traversal: mark traversed bonds */

◆ nBlockSystemAltBns

#define nBlockSystemAltBns st_edge.flow /* result of the DFS traversal: even cirquit must be within one block */

◆ nBondNonStereoAltBns

#define nBondNonStereoAltBns cap /* 1=>found to be non-stereogenic although BondTypeInp=2; 0=>as in BondTypeInp */

◆ nBondTypeInpAltBns

#define nBondTypeInpAltBns pass /* 0=>cannot be stereo at all, 1=>alt or taut non-stereo, 2=>can be stereo */

◆ nNumAtInBlockAltBns

#define nNumAtInBlockAltBns cap

◆ nNumAtInRingSystemAltBns

#define nNumAtInRingSystemAltBns st_edge.flow0 /* number of vertices in a ring system */

◆ nRingSystemAltBns

#define nRingSystemAltBns st_edge.cap /* ordering number of a ring system */

◆ PR_HARD_MSK_H

#define PR_HARD_MSK_H (ATBIT_MSK_NP | ATBIT_MSK_OS)

◆ PR_HARD_MSK_NEG

#define PR_HARD_MSK_NEG (ATBIT_MSK_NP | ATBIT_MSK_OS)

◆ PR_HARD_MSK_POS

#define PR_HARD_MSK_POS ATBIT_MSK_NP

◆ PR_HARD_TYP_H

#define PR_HARD_TYP_H (ATTYP_N | ATTYP_OS)

◆ PR_HARD_TYP_NEG

#define PR_HARD_TYP_NEG (ATTYP_N | ATTYP_OS)

◆ PR_HARD_TYP_POS

#define PR_HARD_TYP_POS ATTYP_N

◆ PR_HARD_TYP_POSP

#define PR_HARD_TYP_POSP ATTYP_P

◆ PR_SIMPLE_MSK

#define PR_SIMPLE_MSK (ATBIT_NP_Proton | ATBIT_OH_Plus)

◆ PR_SIMPLE_TYP

#define PR_SIMPLE_TYP (ATT_ATOM_N | ATT_ATOM_P | ATT_O_PLUS)

◆ prim

#define prim ( v ) (Vertex)((v)^1)

◆ RESET_EDGE_FORBIDDEN_MASK

#define RESET_EDGE_FORBIDDEN_MASK 1 /* 1: previous; 0: do not apply "edge->forbidden &= pBNS->edge_forbidden_mask" */

◆ RI_ERR_ALLOC

#define RI_ERR_ALLOC (-1)

◆ RI_ERR_PROGR

#define RI_ERR_PROGR (-3)

◆ RI_ERR_SYNTAX

#define RI_ERR_SYNTAX (-2)

◆ SwitchEdge_IEdge

#define SwitchEdge_IEdge ( u ) SwitchEdge[u][1]

◆ SwitchEdge_Vert1

#define SwitchEdge_Vert1 ( u ) SwitchEdge[u][0]

◆ SwitchEdge_Vert2

#define SwitchEdge_Vert2 ( u ) Get2ndEdgeVertex( pBNS, SwitchEdge[u] )

◆ TREE_IN_1

#define TREE_IN_1 3 /* in T and is s-reachable */

◆ TREE_IN_2

#define TREE_IN_2 1 /* in T' and not s-reachable */

◆ TREE_IN_2BLOSS

#define TREE_IN_2BLOSS 2 /* in T' and in a blossom, is s-reachable */

◆ TREE_IS_ON_SCANQ

#define TREE_IS_ON_SCANQ TREE_IS_S_REACHABLE

◆ TREE_IS_S_REACHABLE

#define TREE_IS_S_REACHABLE ( X ) (Tree[X] >= TREE_IN_2BLOSS)

◆ TREE_MARK

#define TREE_MARK	(	X,
		MARK
	)	do{ if( Tree[X] < MARK ) Tree[X]=MARK; }while(0)

◆ TREE_NOT_IN_M

#define TREE_NOT_IN_M 0 /* not in T or T' */

◆ valenceAltBns

#define valenceAltBns num_adj_edges

Typedef Documentation

◆ ALT_PATH_CHANGES

typedef struct tagAltPathChanges ALT_PATH_CHANGES

◆ AT_TYPE_TOTALS

typedef enum tagAtTypeTotals AT_TYPE_TOTALS

◆ PRMAT

typedef struct tagProtonRemovalMaskAndType PRMAT

Enumeration Type Documentation

◆ tagAtTypeTotals

enum tagAtTypeTotals

Enumerator
ATTOT_NUM_NP_Plus
ATTOT_NUM_NP_Proton
ATTOT_NUM_NP_H
ATTOT_NUM_N_Minus
ATTOT_NUM_NP
ATTOT_NUM_ON
ATTOT_NUM_COH
ATTOT_NUM_CSH
ATTOT_NUM_ZOH
ATTOT_NUM_OOH
ATTOT_NUM_ZOOH
ATTOT_NUM_NOH
ATTOT_NUM_N_OH
ATTOT_NUM_CO
ATTOT_NUM_ZO
ATTOT_NUM_NO
ATTOT_NUM_N_O
ATTOT_NUM_CO_Minus
ATTOT_NUM_CS_Minus
ATTOT_NUM_ZO_Minus
ATTOT_NUM_OO_Minus
ATTOT_NUM_ZOO_Minus
ATTOT_NUM_NO_Minus
ATTOT_NUM_N_O_Minus
ATTOT_NUM_O_Minus
ATTOT_NUM_OH_Plus
ATTOT_NUM_O_Plus
ATTOT_NUM_Proton
ATTOT_NUM_HalAnion
ATTOT_NUM_HalAcid
ATTOT_NUM_Errors
ATTOT_TOT_CHARGE
ATTOT_NUM_CHARGES
ATTOT_ARRAY_LEN

Function Documentation

◆ AddCGroups2BnStruct()

int AddCGroups2BnStruct	(	CANON_GLOBALS *	pCG,
		BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		C_GROUP_INFO *	cgi
	)

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◆ AddChangedAtHChargeBNS()

int AddChangedAtHChargeBNS	(	inp_ATOM *	at,
		int	num_atoms,
		int	nAtTypeTotals[],
		S_CHAR *	mark
	)

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◆ AddNewEdge()

int AddNewEdge	(	BNS_VERTEX *	p1,
		BNS_VERTEX *	p2,
		BN_STRUCT *	pBNS,
		int	nEdgeCap,
		int	nEdgeFlow
	)

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◆ AddOrRemoveExplOrImplH()

int AddOrRemoveExplOrImplH	(	int	nDelta,
		inp_ATOM *	at,
		int	num_atoms,
		AT_NUMB	at_no,
		T_GROUP_INFO *	t_group_info
	)

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◆ AddRemoveIsoProtonsRestr()

int AddRemoveIsoProtonsRestr	(	inp_ATOM *	at,
		int	num_atoms,
		NUM_H	num_protons_to_add[],
		int	num_tg
	)

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◆ AddRemoveProtonsRestr()

int AddRemoveProtonsRestr	(	inp_ATOM *	at,
		int	num_atoms,
		int *	num_protons_to_add,
		int	nNumProtAddedByRestr,
		INCHI_MODE	bNormalizationFlags,
		int	num_tg,
		int	nChargeRevrs,
		int	nChargeInChI
	)

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◆ AddTGroups2BnStruct()

int AddTGroups2BnStruct	(	CANON_GLOBALS *	pCG,
		BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		T_GROUP_INFO *	tgi
	)

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◆ AllocateAndInitBnData()

BN_DATA * AllocateAndInitBnData ( int max_num_vertices )

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◆ AllocateAndInitBnStruct()

BN_STRUCT * AllocateAndInitBnStruct	(	inp_ATOM *	at,
		int	num_atoms,
		int	nMaxAddAtoms,
		int	nMaxAddEdges,
		int	max_altp,
		int *	pNum_changed_bonds
	)

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◆ AugmentEdge()

int AugmentEdge	(	BN_STRUCT *	pBNS,
		Vertex	u,
		Vertex	v,
		EdgeIndex	iuv,
		int	delta,
		S_CHAR	bReverse,
		int	bChangeFlow
	)

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◆ bAddNewVertex()

int bAddNewVertex	(	BN_STRUCT *	pBNS,
		int	nVertDoubleBond,
		int	nCap,
		int	nFlow,
		int	nMaxAdjEdges,
		int *	nDots
	)

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◆ bAddStCapToAVertex()

int bAddStCapToAVertex	(	BN_STRUCT *	pBNS,
		Vertex	v1,
		Vertex	v2,
		VertexFlow *	nOldCapVertSingleBond,
		int *	nDots,
		int	bAdjacentDonors
	)

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◆ BalancedNetworkSearch()

int BalancedNetworkSearch	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		int	bChangeFlow
	)

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◆ bExistsAltPath()

int bExistsAltPath	(	CANON_GLOBALS *	pCG,
		BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		BN_AATG *	pAATG,
		inp_ATOM *	at,
		int	num_atoms,
		int	nVertDoubleBond,
		int	nVertSingleBond,
		int	path_type
	)

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◆ bExistsAnyAltPath()

int bExistsAnyAltPath	(	CANON_GLOBALS *	pCG,
		BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		inp_ATOM *	at,
		int	num_atoms,
		int	nVert2,
		int	nVert1,
		int	path_type
	)

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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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◆ bHasChargedNeighbor()

int bHasChargedNeighbor	(	inp_ATOM *	at,
		int	iat
	)

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◆ bHasOtherExchangableH()

int bHasOtherExchangableH	(	inp_ATOM *	at,
		int	i
	)

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◆ bIgnoreVertexNonTACN_atom()

int bIgnoreVertexNonTACN_atom	(	BN_STRUCT *	pBNS,
		Vertex	u,
		Vertex	v
	)

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◆ bIgnoreVertexNonTACN_group()

int bIgnoreVertexNonTACN_group	(	BN_STRUCT *	pBNS,
		Vertex	v,
		Vertex	w,
		Edge *	SwitchEdge
	)

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◆ bIsAggressiveDeprotonation()

int bIsAggressiveDeprotonation	(	BN_STRUCT *	pBNS,
		Vertex	v,
		Vertex	w,
		Edge *	SwitchEdge
	)

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◆ bIsAtomTypeHard()

int bIsAtomTypeHard	(	inp_ATOM *	at,
		int	endpoint,
		int	nType,
		int	nMask,
		int	nCharge
	)

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◆ bIsBnsEndpoint()

int bIsBnsEndpoint	(	BN_STRUCT *	pBNS,
		int	v
	)

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◆ bIsHardRemHCandidate()

int bIsHardRemHCandidate	(	inp_ATOM *	at,
		int	i,
		int *	cSubType
	)

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◆ bIsHDonorAccAtomType()

int bIsHDonorAccAtomType	(	inp_ATOM *	at,
		int	endpoint,
		int *	cSubType
	)

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◆ bIsNegAtomType()

int bIsNegAtomType	(	inp_ATOM *	at,
		int	i,
		int *	cSubType
	)

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◆ bIsRemovedHfromNHaion()

int bIsRemovedHfromNHaion	(	BN_STRUCT *	pBNS,
		Vertex	u,
		Vertex	v
	)

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◆ bNeedToTestTheFlow()

int bNeedToTestTheFlow	(	int	bond_type,
		int	nTestFlow,
		int	bTestForNonStereoBond
	)

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◆ BnsAdjustFlowBondsRad()

int BnsAdjustFlowBondsRad	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		inp_ATOM *	at,
		int	num_atoms
	)

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◆ BnsTestAndMarkAltBonds()

int BnsTestAndMarkAltBonds	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		inp_ATOM *	at,
		int	num_atoms,
		BNS_FLOW_CHANGES *	fcd,
		int	bChangeFlow,
		int	nBondTypeToTest
	)

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◆ bRadChangesAtomType()

int bRadChangesAtomType	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		Vertex	v,
		Vertex	v_1,
		Vertex	v_2
	)

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◆ bRestoreBnsAfterCheckAltPath()

int bRestoreBnsAfterCheckAltPath	(	BN_STRUCT *	pBNS,
		ALT_PATH_CHANGES *	apc,
		int	bChangeFlow
	)

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◆ bRestoreFlowAfterCheckOneBond()

int bRestoreFlowAfterCheckOneBond	(	BN_STRUCT *	pBNS,
		BNS_FLOW_CHANGES *	fcd
	)

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◆ bSetBnsToCheckAltPath()

int bSetBnsToCheckAltPath	(	BN_STRUCT *	pBNS,
		int	nVertDoubleBond,
		int	nVertSingleBond,
		AT_NUMB	type,
		int	path_type,
		ALT_PATH_CHANGES *	apc,
		BNS_FLOW_CHANGES *	fcd,
		int *	nDots
	)

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◆ bSetBondsAfterCheckOneBond()

int bSetBondsAfterCheckOneBond	(	BN_STRUCT *	pBNS,
		BNS_FLOW_CHANGES *	fcd,
		int	nTestFlow,
		inp_ATOM *	at,
		int	num_atoms,
		int	bChangeFlow
	)

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◆ bSetFlowToCheckOneBond()

int bSetFlowToCheckOneBond	(	BN_STRUCT *	pBNS,
		int	iedge,
		int	flow,
		BNS_FLOW_CHANGES *	fcd
	)

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◆ ClearAllBnDataEdges()

void ClearAllBnDataEdges	(	Edge *	e,
		Vertex	value,
		int	size
	)

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◆ ClearAllBnDataVertices()

void ClearAllBnDataVertices	(	Vertex *	v,
		Vertex	value,
		int	size
	)

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◆ cmp_endpoints_rad()

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

◆ cmp_rad_endpoints()

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

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◆ CompCGroupNumber()

int CompCGroupNumber	(	const void *	cg1,
		const void *	cg2,
		void *	p
	)

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◆ CompTGroupNumber()

int CompTGroupNumber	(	const void *	tg1,
		const void *	tg2,
		void *	p
	)

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◆ CorrectFixing_NH_NH_Bonds()

int CorrectFixing_NH_NH_Bonds	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms
	)

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◆ CreateCGroupInBnStruct()

int CreateCGroupInBnStruct	(	inp_ATOM *	at,
		int	num_atoms,
		BN_STRUCT *	pBNS,
		int	nType,
		int	nMask,
		int	nCharge
	)

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◆ CreateTGroupInBnStruct()

int CreateTGroupInBnStruct	(	inp_ATOM *	at,
		int	num_atoms,
		BN_STRUCT *	pBNS,
		int	nType,
		int	nMask
	)

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◆ DeAllocateBnData()

BN_DATA * DeAllocateBnData ( BN_DATA * pBD )

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◆ DeAllocateBnStruct()

BN_STRUCT * DeAllocateBnStruct ( BN_STRUCT * pBNS )

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◆ EliminatePlusMinusChargeAmbiguity()

int EliminatePlusMinusChargeAmbiguity	(	BN_STRUCT *	pBNS,
		int	num_atoms
	)

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◆ FindBase()

Vertex FindBase	(	Vertex	u,
		Vertex *	BasePtr
	)

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◆ FindPathCap()

int FindPathCap	(	BN_STRUCT *	pBNS,
		Edge *	SwitchEdge,
		Vertex	x,
		Vertex	y,
		int	delta
	)

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◆ FindPathToVertex_s()

int FindPathToVertex_s	(	Vertex	x,
		Edge *	SwitchEdge,
		Vertex *	BasePtr,
		Vertex *	Path,
		int	MaxPathLen
	)

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◆ fix_explicitly_indicated_bonds()

int fix_explicitly_indicated_bonds	(	int	nebend,
		int *	ebend,
		BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms
	)

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◆ fix_special_bonds()

int fix_special_bonds	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		int	edge_forbidden_mask
	)

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◆ Get2ndEdgeVertex()

Vertex Get2ndEdgeVertex	(	BN_STRUCT *	pBNS,
		Edge	uv
	)

◆ GetAtomChargeType()

int GetAtomChargeType	(	inp_ATOM *	atom,
		int	at_no,
		int	nAtTypeTotals[],
		int *	pMask,
		int	bSubtract
	)

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◆ GetEdgePointer()

int GetEdgePointer	(	BN_STRUCT *	pBNS,
		Vertex	u,
		Vertex	v,
		EdgeIndex	iuv,
		BNS_EDGE **	uv,
		S_CHAR *	s_or_t
	)

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◆ GetEdgeToGroupVertex()

BNS_IEDGE GetEdgeToGroupVertex	(	BN_STRUCT *	pBNS,
		Vertex	v1,
		AT_NUMB	type
	)

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◆ GetGroupVertex()

Vertex GetGroupVertex	(	BN_STRUCT *	pBNS,
		Vertex	v1,
		AT_NUMB	type
	)

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◆ GetPrevVertex()

Vertex GetPrevVertex	(	BN_STRUCT *	pBNS,
		Vertex	y,
		Edge *	SwitchEdge,
		EdgeIndex *	iuv
	)

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◆ GetVertexDegree()

int GetVertexDegree	(	BN_STRUCT *	pBNS,
		Vertex	v
	)

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◆ GetVertexNeighbor()

Vertex GetVertexNeighbor	(	BN_STRUCT *	pBNS,
		Vertex	v,
		int	neigh,
		EdgeIndex *	iedge
	)

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◆ HardAddAcidicProtons()

int HardAddAcidicProtons	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		BN_AATG *	pAATG,
		int	num2add,
		int *	nNumCanceledCharges,
		BN_STRUCT *	pBNS,
		BN_DATA *	pBD
	)

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◆ HardRemoveAcidicProtons()

int HardRemoveAcidicProtons	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		BN_AATG *	pAATG,
		int	num2remove,
		int *	nNumCanceledCharges,
		BN_STRUCT *	pBNS,
		BN_DATA *	pBD
	)

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◆ HardRemoveHplusNP()

int HardRemoveHplusNP	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		int	bCancelChargesAlways,
		int *	nNumCanceledCharges,
		BN_AATG *	pAATG,
		BN_STRUCT *	pBNS,
		BN_DATA *	pBD
	)

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◆ is_Z_atom()

int is_Z_atom ( U_CHAR el_number )

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◆ IsZOX()

int IsZOX	(	inp_ATOM *	atom,
		int	at_x,
		int	ord
	)

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◆ MakeBlossom()

Vertex MakeBlossom	(	BN_STRUCT *	pBNS,
		Vertex *	ScanQ,
		int *	pQSize,
		Vertex *	Pu,
		Vertex *	Pv,
		int	max_len_Pu_Pv,
		Edge *	SwitchEdge,
		Vertex *	BasePtr,
		Vertex	u,
		Vertex	v,
		EdgeIndex	iuv,
		Vertex	b_u,
		Vertex	b_v,
		S_CHAR *	Tree
	)

IsInScanQ(prim(z))

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◆ mark_alt_bonds_and_taut_groups()

int mark_alt_bonds_and_taut_groups	(	struct tagINCHI_CLOCK *	ic,
		struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		inp_ATOM *	at_fixed_bonds_out,
		int	num_atoms,
		struct tagInchiTime *	ulTimeOutTime,
		T_GROUP_INFO *	t_group_info,
		INCHI_MODE *	inpbTautFlags,
		INCHI_MODE *	inpbTautFlagsDone,
		int	nebend,
		int *	ebend
	)

Underivatization, ring-chain tautomerism, OriGAtData edits, etc.

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◆ mark_at_type()

int mark_at_type	(	inp_ATOM *	atom,
		int	num_atoms,
		int	nAtTypeTotals[]
	)

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◆ MarkAtomsAtTautGroups()

int MarkAtomsAtTautGroups	(	BN_STRUCT *	pBNS,
		int	num_atoms,
		BN_AATG *	pAATG,
		int	nEnd1,
		int	nEnd2
	)

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◆ MarkNonStereoAltBns()

int MarkNonStereoAltBns	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		int	bUnknAltAsNoStereo
	)

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◆ MarkRingSystemsAltBns()

int MarkRingSystemsAltBns	(	BN_STRUCT *	pBNS,
		int	bUnknAltAsNoStereo
	)

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◆ nBondsValenceInpAt()

int nBondsValenceInpAt	(	const inp_ATOM *	at,
		int *	nNumAltBonds,
		int *	nNumWrongBonds
	)

Gets the number of bond valences.

Parameters

at	Pointer to atom list
nNumAltBonds	Pointer to the number of alternative bonds (4)
nNumWrongBonds	Pointer to the number of wrong bonds

Returns: int The number of bond valences

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◆ nCurFlow2Check()

int nCurFlow2Check	(	BN_STRUCT *	pBNS,
		int	iedge
	)

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◆ nMaxFlow2Check()

int nMaxFlow2Check	(	BN_STRUCT *	pBNS,
		int	iedge
	)

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◆ nMinFlow2Check()

int nMinFlow2Check	(	BN_STRUCT *	pBNS,
		int	iedge
	)

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◆ PullFlow()

int PullFlow	(	BN_STRUCT *	pBNS,
		Edge *	SwitchEdge,
		Vertex	x,
		Vertex	y,
		int	delta,
		S_CHAR	bReverse,
		int	bChangeFlow
	)

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◆ RegisterRadEndpoint()

int RegisterRadEndpoint	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		Vertex	u
	)

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◆ ReInitBnData()

int ReInitBnData ( BN_DATA * pBD )

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◆ ReInitBnStruct()

int ReInitBnStruct	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_at,
		int	bRemoveGroupsFromAtoms
	)

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◆ ReInitBnStructAddGroups()

int ReInitBnStructAddGroups	(	CANON_GLOBALS *	pCG,
		BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		T_GROUP_INFO *	tgi,
		C_GROUP_INFO *	cgi
	)

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◆ ReInitBnStructAltPaths()

int ReInitBnStructAltPaths ( BN_STRUCT * pBNS )

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◆ ReInitBnStructForAltBns()

int ReInitBnStructForAltBns	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		int	bUnknAltAsNoStereo
	)

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◆ remove_alt_bond_marks()

static void remove_alt_bond_marks	(	inp_ATOM *	at,
		int	num_atoms
	)

static

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◆ RemoveLastGroupFromBnStruct()

int RemoveLastGroupFromBnStruct	(	inp_ATOM *	at,
		int	num_atoms,
		int	tg,
		BN_STRUCT *	pBNS
	)

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◆ RemoveNPProtonsAndAcidCharges()

int RemoveNPProtonsAndAcidCharges	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		BN_AATG *	pAATG,
		BN_STRUCT *	pBNS,
		BN_DATA *	pBD
	)

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◆ RemoveRadEndpoints()

int RemoveRadEndpoints	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		inp_ATOM *	at
	)

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◆ rescap()

int rescap	(	BN_STRUCT *	pBNS,
		Vertex	u,
		Vertex	v,
		EdgeIndex	iuv
	)

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◆ rescap_mark()

int rescap_mark	(	BN_STRUCT *	pBNS,
		Vertex	u,
		Vertex	v,
		EdgeIndex	iuv
	)

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◆ RestoreBnStructFlow()

int RestoreBnStructFlow	(	BN_STRUCT *	pBNS,
		int	bChangeFlow
	)

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◆ RestoreEdgeFlow()

int RestoreEdgeFlow	(	BNS_EDGE *	edge,
		int	delta,
		int	bChangeFlow
	)

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◆ RestoreRadicalsOnly()

int RestoreRadicalsOnly	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		inp_ATOM *	at
	)

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◆ RunBalancedNetworkSearch()

int RunBalancedNetworkSearch	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		int	bChangeFlow
	)

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◆ SetAtomBondType()

int SetAtomBondType	(	BNS_EDGE *	edge,
		U_CHAR *	bond_type12,
		U_CHAR *	bond_type21,
		int	delta,
		int	bChangeFlow
	)

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◆ SetAtomRadAndChemValFromVertexCapFlow()

int SetAtomRadAndChemValFromVertexCapFlow	(	BN_STRUCT *	pBNS,
		inp_ATOM *	atom,
		int	v1
	)

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◆ SetBondsFromBnStructFlow()

int SetBondsFromBnStructFlow	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		int	bChangeFlow0
	)

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◆ SetForbiddenEdges()

int SetForbiddenEdges	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		int	forbidden_mask,
		int	nebend,
		int *	ebend
	)

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◆ SetInitCapFlowToCurrent()

int SetInitCapFlowToCurrent ( BN_STRUCT * pBNS )

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◆ SetRadEndpoints()

int SetRadEndpoints	(	BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		BRS_MODE	bRadSrchMode
	)

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◆ SetRadEndpoints2()

int SetRadEndpoints2	(	CANON_GLOBALS *	pCG,
		BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		BRS_MODE	bRadSrchMode
	)

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◆ SimpleAddAcidicProtons()

int SimpleAddAcidicProtons	(	inp_ATOM *	at,
		int	num_atoms,
		BN_AATG *	pAATG,
		int	num2add
	)

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◆ SimpleRemoveAcidicProtons()

int SimpleRemoveAcidicProtons	(	inp_ATOM *	at,
		int	num_atoms,
		BN_AATG *	pAATG,
		int	num2remove
	)

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◆ SimpleRemoveHplusNPO()

int SimpleRemoveHplusNPO	(	inp_ATOM *	at,
		int	num_atoms,
		int	nAtTypeTotals[],
		T_GROUP_INFO *	t_group_info
	)

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◆ SubtractOrChangeAtHChargeBNS()

int SubtractOrChangeAtHChargeBNS	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms,
		int	nAtTypeTotals[],
		S_CHAR *	mark,
		T_GROUP_INFO *	t_group_info,
		int	bSubtract
	)

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◆ TempFix_NH_NH_Bonds()

int TempFix_NH_NH_Bonds	(	BN_STRUCT *	pBNS,
		inp_ATOM *	at,
		int	num_atoms
	)

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◆ update_some_attype_totals()

void update_some_attype_totals	(	int	nAtTypeTotals[],
		int	mask,
		int	delta,
		S_CHAR	at_charge
	)

Variable Documentation

◆ AaTypMask

int AaTypMask[]

Initial value:

=
{
    AA_SIMPLE_TYP1,
    AA_SIMPLE_MSK1,
 
    AA_SIMPLE_TYP4,
    AA_SIMPLE_MSK4,   
 
    AA_SIMPLE_TYP2,
    AA_SIMPLE_MSK2,
    AA_SIMPLE_TYP3,
    AA_SIMPLE_MSK3,
    0,
    0
}

◆ ArTypMask

int ArTypMask[]

Initial value:

=
{
    AR_SIMPLE_TYP1,
    AR_SIMPLE_MSK1,
    AR_SIMPLE_TYP2,
    AR_SIMPLE_MSK2,
    AR_SIMPLE_TYP3,
    AR_SIMPLE_MSK3,
    0,
    0
}

Data Structures

Macros

Typedefs

Enumerations

Functions

Variables

Macro Definition Documentation

◆ AA_ANY_O_Minus

◆ AA_HARD_MSK_CO

◆ AA_HARD_MSK_H

◆ AA_HARD_MSK_NEG

◆ AA_HARD_MSK_POS

◆ AA_HARD_TYP_CO

◆ AA_HARD_TYP_H

◆ AA_HARD_TYP_NEG

◆ AA_HARD_TYP_POS

◆ AA_SIMPLE_MSK1

◆ AA_SIMPLE_MSK2

◆ AA_SIMPLE_MSK3

◆ AA_SIMPLE_MSK4

◆ AA_SIMPLE_STEPS [1/2]

◆ AA_SIMPLE_STEPS [2/2]

◆ AA_SIMPLE_TYP1

◆ AA_SIMPLE_TYP2

◆ AA_SIMPLE_TYP3

◆ AA_SIMPLE_TYP4

◆ ALL_NONMETAL_Z

◆ ALLOW_ONLY_SIMPLE_ALT_PATH

◆ ALT_PATH_4_SALT

◆ ALT_PATH_CHARGE

◆ ALT_PATH_TAUTOM

◆ AR_ANY_OH

◆ AR_HARD_MSK_HA

◆ AR_HARD_MSK_HN

◆ AR_HARD_MSK_NEG

◆ AR_HARD_MSK_POS

◆ AR_HARD_TYP_HA

◆ AR_HARD_TYP_HN

◆ AR_HARD_TYP_NEG

◆ AR_HARD_TYP_POS

◆ AR_SIMPLE_MSK1

◆ AR_SIMPLE_MSK2

◆ AR_SIMPLE_MSK3

◆ AR_SIMPLE_STEPS

◆ AR_SIMPLE_TYP1

◆ AR_SIMPLE_TYP2

◆ AR_SIMPLE_TYP3

◆ ATBIT_CO

◆ ATBIT_CO_Minus

◆ ATBIT_COH

◆ ATBIT_CS_Minus

◆ ATBIT_CSH

◆ ATBIT_Errors

◆ ATBIT_HalAcid

◆ ATBIT_HalAnion

◆ ATBIT_MSK_H

◆ ATBIT_MSK_NP

◆ ATBIT_MSK_OS

◆ ATBIT_N_Minus

◆ ATBIT_N_O

◆ ATBIT_N_O_Minus

◆ ATBIT_N_OH

◆ ATBIT_NO

◆ ATBIT_NO_Minus

◆ ATBIT_NOH

◆ ATBIT_NP

◆ ATBIT_NP_H

◆ ATBIT_NP_Plus

◆ ATBIT_NP_Proton

◆ ATBIT_O_Minus

◆ ATBIT_O_Plus

◆ ATBIT_OH_Plus

◆ ATBIT_ON

◆ ATBIT_OO_Minus

◆ ATBIT_OOH

◆ ATBIT_Proton

◆ ATBIT_ZO

◆ ATBIT_ZO_Minus

◆ ATBIT_ZOH

◆ ATBIT_ZOO_Minus