inchi_dll_a.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/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/mol_fmt.h"
#include "../../../INCHI_BASE/src/ichicomp.h"
#include "../../../INCHI_BASE/src/ichitaut.h"
#include "../../../INCHI_BASE/src/ichinorm.h"
#include "../../../INCHI_BASE/src/ichisize.h"
#include "../../../INCHI_BASE/src/ichitime.h"
#include "../../../INCHI_BASE/src/mode.h"
#include "../../../INCHI_BASE/src/inchi_api.h"
#include "../../../INCHI_BASE/src/bcf_s.h"
#include "inchi_dll_a.h"
#include "inchi_dll.h"

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Functions
int	parse_options_string (char *cmd, const char *argv[], int maxargs)
int	ExtractOneStructure (STRUCT_DATA *sd, INPUT_PARMS *ip, char *szTitle, inchi_InputEx *inp, INCHI_IOSTREAM *log_file, INCHI_IOSTREAM *out_file, INCHI_IOSTREAM *prb_file, ORIG_ATOM_DATA *orig_inp_data, long *num_inp)
int	NormOneStructureINChI (CANON_GLOBALS *pCG, INCHI_CLOCK *ic, INCHIGEN_DATA *pGenData, INCHIGEN_CONTROL *HGen, int iINChI, INCHI_IOSTREAM *inp_file)
int	CanonOneStructureINChI (CANON_GLOBALS *pCG, struct tagINCHI_CLOCK *ic, INCHIGEN_CONTROL *HGen, int iINChI, INCHI_IOSTREAM *inp_file)
INCHIGEN_HANDLE INCHI_DECL	STDINCHIGEN_Create (void)
INCHIGEN_HANDLE INCHI_DECL	INCHIGEN_Create (void)
int INCHI_DECL	STDINCHIGEN_Setup (INCHIGEN_HANDLE _HGen, INCHIGEN_DATA *pGenData, inchi_Input *pInp)
int INCHI_DECL	INCHIGEN_Setup (INCHIGEN_HANDLE _HGen, INCHIGEN_DATA *pGenData, inchi_Input *pInp)
int INCHI_DECL	STDINCHIGEN_DoNormalization (INCHIGEN_HANDLE HGen, INCHIGEN_DATA *pGenData)
int INCHI_DECL	INCHIGEN_DoNormalization (INCHIGEN_HANDLE _HGen, INCHIGEN_DATA *pGenData)
int INCHI_DECL	STDINCHIGEN_DoCanonicalization (INCHIGEN_HANDLE HGen, INCHIGEN_DATA *pGenData)
int INCHI_DECL	INCHIGEN_DoCanonicalization (INCHIGEN_HANDLE _HGen, INCHIGEN_DATA *pGenData)
int INCHI_DECL	STDINCHIGEN_DoSerialization (INCHIGEN_HANDLE HGen, INCHIGEN_DATA *pGenData, inchi_Output *pResults)
int INCHI_DECL	INCHIGEN_DoSerialization (INCHIGEN_HANDLE _HGen, INCHIGEN_DATA *pGenData, inchi_Output *pResults)
void INCHI_DECL	STDINCHIGEN_Reset (INCHIGEN_HANDLE HGen, INCHIGEN_DATA *pGenData, inchi_Output *pResults)
void INCHI_DECL	INCHIGEN_Reset (INCHIGEN_HANDLE _HGen, INCHIGEN_DATA *pGenData, inchi_Output *pResults)
void INCHI_DECL	STDINCHIGEN_Destroy (INCHIGEN_HANDLE HGen)
void INCHI_DECL	INCHIGEN_Destroy (INCHIGEN_HANDLE _HGen)

Function Documentation

CanonOneStructureINChI()

int CanonOneStructureINChI	(	CANON_GLOBALS *	pCG,
		struct tagINCHI_CLOCK *	ic,
		INCHIGEN_CONTROL *	HGen,
		int	iINChI,
		INCHI_IOSTREAM *	inp_file
	)

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ExtractOneStructure()

int ExtractOneStructure	(	STRUCT_DATA *	sd,
		INPUT_PARMS *	ip,
		char *	szTitle,
		inchi_InputEx *	inp,
		INCHI_IOSTREAM *	log_file,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOSTREAM *	prb_file,
		ORIG_ATOM_DATA *	orig_inp_data,
		long *	num_inp
	)

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INCHIGEN_Create()

INCHIGEN_HANDLE INCHI_DECL INCHIGEN_Create

(

void

)

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INCHIGEN_Destroy()

void INCHI_DECL INCHIGEN_Destroy

(

INCHIGEN_HANDLE

_HGen

)

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INCHIGEN_DoCanonicalization()

int INCHI_DECL INCHIGEN_DoCanonicalization	(	INCHIGEN_HANDLE	_HGen,
		INCHIGEN_DATA *	pGenData
	)

sd->nErrorCode &&

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INCHIGEN_DoNormalization()

int INCHI_DECL INCHIGEN_DoNormalization	(	INCHIGEN_HANDLE	_HGen,
		INCHIGEN_DATA *	pGenData
	)

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INCHIGEN_DoSerialization()

int INCHI_DECL INCHIGEN_DoSerialization	(	INCHIGEN_HANDLE	_HGen,
		INCHIGEN_DATA *	pGenData,
		inchi_Output *	pResults
	)

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INCHIGEN_Reset()

void INCHI_DECL INCHIGEN_Reset	(	INCHIGEN_HANDLE	_HGen,
		INCHIGEN_DATA *	pGenData,
		inchi_Output *	pResults
	)

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INCHIGEN_Setup()

int INCHI_DECL INCHIGEN_Setup	(	INCHIGEN_HANDLE	_HGen,
		INCHIGEN_DATA *	pGenData,
		inchi_Input *	pInp
	)

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NormOneStructureINChI()

int NormOneStructureINChI	(	CANON_GLOBALS *	pCG,
		INCHI_CLOCK *	ic,
		INCHIGEN_DATA *	pGenData,
		INCHIGEN_CONTROL *	HGen,
		int	iINChI,
		INCHI_IOSTREAM *	inp_file
	)

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parse_options_string()

int parse_options_string	(	char *	cmd,
		const char *	argv[],
		int	maxargs
	)

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STDINCHIGEN_Create()

INCHIGEN_HANDLE INCHI_DECL STDINCHIGEN_Create

(

void

)

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STDINCHIGEN_Destroy()

void INCHI_DECL STDINCHIGEN_Destroy

(

INCHIGEN_HANDLE

HGen

)

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STDINCHIGEN_DoCanonicalization()

int INCHI_DECL STDINCHIGEN_DoCanonicalization	(	INCHIGEN_HANDLE	HGen,
		INCHIGEN_DATA *	pGenData
	)

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STDINCHIGEN_DoNormalization()

int INCHI_DECL STDINCHIGEN_DoNormalization	(	INCHIGEN_HANDLE	HGen,
		INCHIGEN_DATA *	pGenData
	)

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STDINCHIGEN_DoSerialization()

int INCHI_DECL STDINCHIGEN_DoSerialization	(	INCHIGEN_HANDLE	HGen,
		INCHIGEN_DATA *	pGenData,
		inchi_Output *	pResults
	)

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STDINCHIGEN_Reset()

void INCHI_DECL STDINCHIGEN_Reset	(	INCHIGEN_HANDLE	HGen,
		INCHIGEN_DATA *	pGenData,
		inchi_Output *	pResults
	)

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STDINCHIGEN_Setup()

int INCHI_DECL STDINCHIGEN_Setup	(	INCHIGEN_HANDLE	_HGen,
		INCHIGEN_DATA *	pGenData,
		inchi_Input *	pInp
	)

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