inchi_dll_b.c File Reference

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <stdarg.h>
#include <errno.h>
#include <limits.h>
#include <float.h>
#include <math.h>
#include "../../../INCHI_BASE/src/mode.h"
#include "../../../INCHI_BASE/src/inchi_api.h"
#include "../../../INCHI_BASE/src/incomdef.h"
#include "../../../INCHI_BASE/src/ichidrp.h"
#include "../../../INCHI_BASE/src/inpdef.h"
#include "../../../INCHI_BASE/src/ichi.h"
#include "../../../INCHI_BASE/src/strutil.h"
#include "../../../INCHI_BASE/src/util.h"
#include "../../../INCHI_BASE/src/ichierr.h"
#include "../../../INCHI_BASE/src/ichimain.h"
#include "../../../INCHI_BASE/src/extr_ct.h"
#include "../../../INCHI_BASE/src/ichi_io.h"
#include "../../../INCHI_BASE/src/ichicomp.h"
#include "../../../INCHI_BASE/src/ichitime.h"
#include "../../../INCHI_BASE/src/ichicant.h"
#include "../../../INCHI_BASE/src/readinch.h"
#include "../../../INCHI_BASE/src/bcf_s.h"
#include "inchi_dll.h"
#include "inchi_dll_b.h"

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Macros
#define	inchi_NUMH2(AT, CUR_AT)   ((AT[CUR_AT].num_iso_H[0]>0?AT[CUR_AT].num_iso_H[0]:0) +AT[CUR_AT].num_iso_H[1]+AT[CUR_AT].num_iso_H[2]+AT[CUR_AT].num_iso_H[3])
#define	AT_NUM_BONDS(AT)   (AT).num_bonds
#define	ATOM_NUMBER   AT_NUM
#define	IN_NEIGH_LIST   is_in_the_slist
#define	Create_Atom   CreateInchi_Atom
#define	AT_BONDS_VAL(AT, I)   AT[I].num_iso_H[0]
#define	ISOLATED_ATOM   (-15)
#define	NUM_ISO_Hk(AT, I, K)   AT[I].num_iso_H[K+1]
#define	IS_METAL_ATOM(AT, I)   is_element_a_metal( AT[I].elname )
#define	MAX_CHAIN_LEN   20
#define	MAX_CHAIN_LEN   20

Functions
static int	PrepareToMakeINCHI (STRUCT_DATA *sd, INPUT_PARMS *ip, ORIG_ATOM_DATA *orig_inp_data, ORIG_ATOM_DATA *prep_inp_data, PINChI2 *pINChI[INCHI_NUM], PINChI_Aux2 *pINChI_Aux[INCHI_NUM], INCHI_IOSTREAM *pout, INCHI_IOSTREAM *plog, INCHI_IOSTREAM *pprb, INCHI_IOSTREAM *inp_file, const char *moltext, char *options, INCHI_IOS_STRING *strbuf)
static int	PostMakeINCHICleanup (struct tagCANON_GLOBALS *pCG, STRUCT_DATA *sd, INPUT_PARMS *ip, ORIG_ATOM_DATA *orig_inp_data, ORIG_ATOM_DATA *prep_inp_data, PINChI2 *pINChI[INCHI_NUM], PINChI_Aux2 *pINChI_Aux[INCHI_NUM], INCHI_IOSTREAM *pout, INCHI_IOSTREAM *plog, INCHI_IOSTREAM *pprb, INCHI_IOSTREAM *inp_file, const char *moltext, INCHI_IOS_STRING *strbuf)
void	FreeInchi_Atom (inchi_Atom **at)
inchi_Atom *	CreateInchiAtom (int num_atoms)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	MakeINCHIFromMolfileText (const char *moltext, char *szOptions, inchi_Output *result)
void	FreeInchi_Input (inchi_Input *inp_at_data)
S_SHORT *	is_in_the_slist (S_SHORT *pathAtom, S_SHORT nNextAtom, int nPathLen)
int	is_element_a_metal (char szEl[])
int	InchiToInchiAtom (INCHI_IOSTREAM *inp_file, inchi_Stereo0D **stereo0D, int *num_stereo0D, int bDoNotAddH, int vABParityUnknown, INPUT_TYPE nInputType, inchi_Atom **at, int max_num_at, int *num_dimensions, int *num_bonds, char *pSdfLabel, char *pSdfValue, long *Id, INCHI_MODE *pInpAtomFlags, int *err, char *pStrErr)

Variables
char	szLine_i2ia [INCHI_LINE_LEN]
char	szNextLine_i2ia [INCHI_LINE_ADD]

Macro Definition Documentation

AT_BONDS_VAL

#define AT_BONDS_VAL	(		AT,
			I
	)		AT[I].num_iso_H[0]

AT_NUM_BONDS

#define AT_NUM_BONDS

(

AT

)

(AT).num_bonds

ATOM_NUMBER

#define ATOM_NUMBER   AT_NUM

Create_Atom

#define Create_Atom   CreateInchi_Atom

IN_NEIGH_LIST

#define IN_NEIGH_LIST   is_in_the_slist

inchi_NUMH2

#define inchi_NUMH2	(		AT,
			CUR_AT
	)		((AT[CUR_AT].num_iso_H[0]>0?AT[CUR_AT].num_iso_H[0]:0) +AT[CUR_AT].num_iso_H[1]+AT[CUR_AT].num_iso_H[2]+AT[CUR_AT].num_iso_H[3])

IS_METAL_ATOM

#define IS_METAL_ATOM	(		AT,
			I
	)		is_element_a_metal( AT[I].elname )

ISOLATED_ATOM

#define ISOLATED_ATOM   (-15)

MAX_CHAIN_LEN [1/2]

#define MAX_CHAIN_LEN   20

MAX_CHAIN_LEN [2/2]

#define MAX_CHAIN_LEN   20

NUM_ISO_Hk

#define NUM_ISO_Hk	(		AT,
			I,
			K
	)		AT[I].num_iso_H[K+1]

Function Documentation

CreateInchiAtom()

inchi_Atom * CreateInchiAtom

(

int

num_atoms

)

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FreeInchi_Atom()

void FreeInchi_Atom

(

inchi_Atom **

at

)

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FreeInchi_Input()

void FreeInchi_Input

(

inchi_Input *

inp_at_data

)

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InchiToInchiAtom()

int InchiToInchiAtom	(	INCHI_IOSTREAM *	inp_file,
		inchi_Stereo0D **	stereo0D,
		int *	num_stereo0D,
		int	bDoNotAddH,
		int	vABParityUnknown,
		INPUT_TYPE	nInputType,
		inchi_Atom **	at,
		int	max_num_at,
		int *	num_dimensions,
		int *	num_bonds,
		char *	pSdfLabel,
		char *	pSdfValue,
		long *	Id,
		INCHI_MODE *	pInpAtomFlags,
		int *	err,
		char *	pStrErr
	)

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is_element_a_metal()

int is_element_a_metal

(

char

szEl[]

)

is_in_the_slist()

S_SHORT * is_in_the_slist	(	S_SHORT *	pathAtom,
		S_SHORT	nNextAtom,
		int	nPathLen
	)

MakeINCHIFromMolfileText()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL MakeINCHIFromMolfileText	(	const char *	moltext,
		char *	szOptions,
		inchi_Output *	result
	)

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PostMakeINCHICleanup()

int PostMakeINCHICleanup ( struct tagCANON_GLOBALS *  pCG, STRUCT_DATA *  sd, INPUT_PARMS *  ip, ORIG_ATOM_DATA *  orig_inp_data, ORIG_ATOM_DATA *  prep_inp_data, PINChI2 *  pINChI[INCHI_NUM], PINChI_Aux2 *  pINChI_Aux[INCHI_NUM], INCHI_IOSTREAM *  pout, INCHI_IOSTREAM *  plog, INCHI_IOSTREAM *  pprb, INCHI_IOSTREAM *  inp_file, const char *  moltext, INCHI_IOS_STRING *  strbuf  )

static

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PrepareToMakeINCHI()

int PrepareToMakeINCHI ( STRUCT_DATA *  sd, INPUT_PARMS *  ip, ORIG_ATOM_DATA *  orig_inp_data, ORIG_ATOM_DATA *  prep_inp_data, PINChI2 *  pINChI[INCHI_NUM], PINChI_Aux2 *  pINChI_Aux[INCHI_NUM], INCHI_IOSTREAM *  pout, INCHI_IOSTREAM *  plog, INCHI_IOSTREAM *  pprb, INCHI_IOSTREAM *  inp_file, const char *  moltext, char *  options, INCHI_IOS_STRING *  strbuf  )

static

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Variable Documentation

szLine_i2ia

char szLine_i2ia[INCHI_LINE_LEN]

szNextLine_i2ia

char szNextLine_i2ia[INCHI_LINE_ADD]