ichirvr3.c File Reference

#include <string.h>
#include "mode.h"
#include "ichicant.h"
#include "ichitime.h"
#include "ichirvrs.h"
#include "bcf_s.h"

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Data Structures
struct	tagTgDiffHChgFH

Macros
#define	INC_ADD_EDGE   64
#define	fNumRPosChgH   0 /* number of positive charges on endpoints that have H in at2[] */
#define	fNumRPosChgU   1 /* number of positive charges on endpoints that have no H in at2[] */
#define	fNumRNegChgO   2 /* number of negative charges on O endpoints */
#define	fNumRNegChgN   3 /* number of negative charges on N endpoints */
#define	fNumRNeutrlH   4 /* number of neutral endp that have H in at2[] */
#define	fNumNPosChgH   5 /* number of positive charges on endpoints that have H in atf[] */
#define	fNumNPosChgU   6 /* number of positive charges on endpoints that have no H in atf[] */
#define	fNumNNegChgO   7 /* number of negative charges on O endpoints */
#define	fNumNNegChgN   8 /* number of negative charges on N endpoints */
#define	fNumNNeutrlH   9 /* number of neutral endp that have H in atf[] */
#define	fNumAllChgT   10 /* total number of fNum... */
#define	CHG_SET_NOOH   0
#define	CHG_SET_WRONG_TAUT   1
#define	CHG_SET_TAUT   2
#define	CHG_LAST_SET   2 /* the last index in trying */
#define	CHG_SET_O_FIXED   3
#define	CHG_SET_NUM   4
#define	CHG_SET_MISSED_TAUT   0
#define	CHG_SET_OTHER_TAUT_O   1
#define	CHG_SET_OTHER_TAUT_N   2
#define	CHG_LAST_SET   2 /* the last index in trying */
#define	CHG_SET_NN   3
#define	CHG_SET_AVOID   4
#define	CHG_SET_NUM   5
#define	CHG_SET_MISSED_TAUT_1   0
#define	CHG_SET_MISSED_TAUT_ALL   1
#define	CHG_SET_OTHER_TAUT_1   2
#define	CHG_SET_OTHER_TAUT_ALL   3
#define	CHG_LAST_SET   3 /* the last index in trying */
#define	CHG_SET_NO_IN_NO2M2   4
#define	CHG_SET_AVOID   5
#define	CHG_SET_NUM   6

Typedefs
typedef struct tagTgDiffHChgFH	TgDiffHChgFH

Functions
static int	FillTgDiffHChgFH (TgDiffHChgFH tdhc[], int max_tdhc, inp_ATOM at2[], inp_ATOM atf[], AT_NUMB *nCanon2AtnoRevrs, VAL_AT *pVA, T_GROUP_INFO *ti, EDGE_LIST *pAtomIndList)
int	bHas_N_V (inp_ATOM *at2, int num_atoms)
int	FixFixedHRestoredStructure (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, ICHICONST INPUT_PARMS *ip, STRUCT_DATA *sd, BN_STRUCT *pBNS, BN_DATA *pBD, StrFromINChI *pStruct, inp_ATOM *at, inp_ATOM *at2, inp_ATOM *at3, VAL_AT *pVA, ALL_TC_GROUPS *pTCGroups, T_GROUP_INFO **ppt_group_info, inp_ATOM **ppat_norm, inp_ATOM **ppat_prep, INChI *pInChI[], long num_inp, int bHasSomeFixedH, int *pnNumRunBNS, int *pnTotalDelta, int forbidden_edge_mask, int forbidden_stereo_edge_mask)

Variables
short	iat_DB_O [MAX_DIFF_FIXH]
short	iat_SB_O_Minus [MAX_DIFF_FIXH]
short	iat_DB_O_Plus [MAX_DIFF_FIXH]
short	iat_SB_NH [MAX_DIFF_FIXH]
short	iat_SB_N_Minus [MAX_DIFF_FIXH]
short	iat_DB_N [MAX_DIFF_FIXH]
short	iat_SB_Neutr [MAX_DIFF_FIXH]
short	iat_DB_Charged [MAX_DIFF_FIXH]
short	iat_DB_NHn_Plus [MAX_DIFF_FIXH]
short	iat_SB_NHm_Neutr [MAX_DIFF_FIXH]
short	iat_DB_O_Neutr [MAX_DIFF_FIXH]
short	iat_DB_N_Neutr [MAX_DIFF_FIXH]
short	iat_SB_N_Neutr [MAX_DIFF_FIXH]
short	iat_N_V_Array [MAX_DIFF_FIXH]
short	iat_Central [MAX_DIFF_FIXH]
short	iat_NO2 [MAX_DIFF_FIXH]
TgDiffHChgFH	tdhc [MAX_DIFF_FIXH]

Macro Definition Documentation

CHG_LAST_SET [1/3]

#define CHG_LAST_SET   2 /* the last index in trying */

CHG_LAST_SET [2/3]

#define CHG_LAST_SET   2 /* the last index in trying */

CHG_LAST_SET [3/3]

#define CHG_LAST_SET   3 /* the last index in trying */

CHG_SET_AVOID [1/2]

#define CHG_SET_AVOID   4

CHG_SET_AVOID [2/2]

#define CHG_SET_AVOID   5

CHG_SET_MISSED_TAUT

#define CHG_SET_MISSED_TAUT   0

CHG_SET_MISSED_TAUT_1

#define CHG_SET_MISSED_TAUT_1   0

CHG_SET_MISSED_TAUT_ALL

#define CHG_SET_MISSED_TAUT_ALL   1

CHG_SET_NN

#define CHG_SET_NN   3

CHG_SET_NO_IN_NO2M2

#define CHG_SET_NO_IN_NO2M2   4

CHG_SET_NOOH

#define CHG_SET_NOOH   0

CHG_SET_NUM [1/3]

#define CHG_SET_NUM   4

CHG_SET_NUM [2/3]

#define CHG_SET_NUM   5

CHG_SET_NUM [3/3]

#define CHG_SET_NUM   6

CHG_SET_O_FIXED

#define CHG_SET_O_FIXED   3

CHG_SET_OTHER_TAUT_1

#define CHG_SET_OTHER_TAUT_1   2

CHG_SET_OTHER_TAUT_ALL

#define CHG_SET_OTHER_TAUT_ALL   3

CHG_SET_OTHER_TAUT_N

#define CHG_SET_OTHER_TAUT_N   2

CHG_SET_OTHER_TAUT_O

#define CHG_SET_OTHER_TAUT_O   1

CHG_SET_TAUT

#define CHG_SET_TAUT   2

CHG_SET_WRONG_TAUT

#define CHG_SET_WRONG_TAUT   1

fNumAllChgT

#define fNumAllChgT   10 /* total number of fNum... */

fNumNNegChgN

#define fNumNNegChgN   8 /* number of negative charges on N endpoints */

fNumNNegChgO

#define fNumNNegChgO   7 /* number of negative charges on O endpoints */

fNumNNeutrlH

#define fNumNNeutrlH   9 /* number of neutral endp that have H in atf[] */

fNumNPosChgH

#define fNumNPosChgH   5 /* number of positive charges on endpoints that have H in atf[] */

fNumNPosChgU

#define fNumNPosChgU   6 /* number of positive charges on endpoints that have no H in atf[] */

fNumRNegChgN

#define fNumRNegChgN   3 /* number of negative charges on N endpoints */

fNumRNegChgO

#define fNumRNegChgO   2 /* number of negative charges on O endpoints */

fNumRNeutrlH

#define fNumRNeutrlH   4 /* number of neutral endp that have H in at2[] */

fNumRPosChgH

#define fNumRPosChgH   0 /* number of positive charges on endpoints that have H in at2[] */

fNumRPosChgU

#define fNumRPosChgU   1 /* number of positive charges on endpoints that have no H in at2[] */

INC_ADD_EDGE

#define INC_ADD_EDGE   64

Typedef Documentation

TgDiffHChgFH

typedef struct tagTgDiffHChgFH TgDiffHChgFH

Function Documentation

bHas_N_V()

int bHas_N_V	(	inp_ATOM *	at2,
		int	num_atoms
	)

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FillTgDiffHChgFH()

int FillTgDiffHChgFH ( TgDiffHChgFH  tdhc[], int  max_tdhc, inp_ATOM  at2[], inp_ATOM  atf[], AT_NUMB *  nCanon2AtnoRevrs, VAL_AT *  pVA, T_GROUP_INFO *  ti, EDGE_LIST *  pAtomIndList  )

static

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FixFixedHRestoredStructure()

int FixFixedHRestoredStructure	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		ICHICONST INPUT_PARMS *	ip,
		STRUCT_DATA *	sd,
		BN_STRUCT *	pBNS,
		BN_DATA *	pBD,
		StrFromINChI *	pStruct,
		inp_ATOM *	at,
		inp_ATOM *	at2,
		inp_ATOM *	at3,
		VAL_AT *	pVA,
		ALL_TC_GROUPS *	pTCGroups,
		T_GROUP_INFO **	ppt_group_info,
		inp_ATOM **	ppat_norm,
		inp_ATOM **	ppat_prep,
		INChI *	pInChI[],
		long	num_inp,
		int	bHasSomeFixedH,
		int *	pnNumRunBNS,
		int *	pnTotalDelta,
		int	forbidden_edge_mask,
		int	forbidden_stereo_edge_mask
	)

pc2i->c2at[i].endptInChI &&

at2[iat].num_H &&

at2[iat].num_H &&

at2[iat].num_H &&

(nMobHInChI && nMobHInChI[i] ) &&

(pStruct->fixed_H && pStruct->fixed_H[i]) &&

(nMobHInChI && nMobHInChI[i] ) &&

pc2i->c2at[i].endptRevrs &&

pStruct->endpoint[i] &&

(pStruct->fixed_H && pStruct->fixed_H[i]) &&

pc2i->c2at[i].endptInChI &&

(nMobHInChI && nMobHInChI[i] ) &&

(nMobHInChI && nMobHInChI[i] ) &&

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Variable Documentation

iat_Central

short iat_Central[MAX_DIFF_FIXH]

iat_DB_Charged

short iat_DB_Charged[MAX_DIFF_FIXH]

iat_DB_N

short iat_DB_N[MAX_DIFF_FIXH]

iat_DB_N_Neutr

short iat_DB_N_Neutr[MAX_DIFF_FIXH]

iat_DB_NHn_Plus

short iat_DB_NHn_Plus[MAX_DIFF_FIXH]

iat_DB_O

short iat_DB_O[MAX_DIFF_FIXH]

iat_DB_O_Neutr

short iat_DB_O_Neutr[MAX_DIFF_FIXH]

iat_DB_O_Plus

short iat_DB_O_Plus[MAX_DIFF_FIXH]

iat_N_V_Array

short iat_N_V_Array[MAX_DIFF_FIXH]

iat_NO2

short iat_NO2[MAX_DIFF_FIXH]

iat_SB_N_Minus

short iat_SB_N_Minus[MAX_DIFF_FIXH]

iat_SB_N_Neutr

short iat_SB_N_Neutr[MAX_DIFF_FIXH]

iat_SB_Neutr

short iat_SB_Neutr[MAX_DIFF_FIXH]

iat_SB_NH

short iat_SB_NH[MAX_DIFF_FIXH]

iat_SB_NHm_Neutr

short iat_SB_NHm_Neutr[MAX_DIFF_FIXH]

iat_SB_O_Minus

short iat_SB_O_Minus[MAX_DIFF_FIXH]

tdhc

TgDiffHChgFH tdhc[MAX_DIFF_FIXH]