ixa_builder.c File Reference

#include "../../../../INCHI_BASE/src/mode.h"
#include "../../../../INCHI_BASE/src/inchi_api.h"
#include "../../../../INCHI_BASE/src/inpdef.h"
#include "../../../../INCHI_BASE/src/bcf_s.h"
#include "ixa_status.h"
#include "ixa_mol.h"
#include <ctype.h>
#include <stdlib.h>
#include <string.h>

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Data Structures
struct	BuilderMolecule
struct	INCHIBUILDER

Macros
#define	OPTION_PREFIX   "-"

Functions
static int	GetSingleStereoCode (IXA_STATUS_HANDLE hStatus, IXA_BOND_WEDGE direction, IXA_BOND_WEDGE reverse_direction)
static int	GetDoubleStereoCode (IXA_STATUS_HANDLE hStatus, IXA_DBLBOND_CONFIG vConfig)
static INCHIBUILDER *	BUILDER_Unpack (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder)
static IXA_INCHIBUILDER_HANDLE	BUILDER_Pack (INCHIBUILDER *pBuilder)
static void	TranslateTetrahedralVertex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_STEREOID vSourceStereo, inchi_Stereo0D *pTargetStereo, int vVertexIndex)
static void	ExtendAllene (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vCentralAtom, IXA_ATOMID *pAtom1, IXA_ATOMID *pAtom2)
static IXA_ATOMID	ExtendCumulene (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_BONDID vBond, IXA_ATOMID vAtom)
static IXA_BOOL	IsRectangularVertex (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vVertex, IXA_ATOMID vInternal)
static IXA_BOOL	IsRectOrAntiRectCentre (IXA_STATUS_HANDLE hStatus, IXA_MOL_HANDLE hMolecule, IXA_ATOMID vVertex1a, IXA_ATOMID vVertex1b, IXA_ATOMID vInternal1, IXA_ATOMID vVertex2a, IXA_ATOMID vVertex2b, IXA_ATOMID vInternal2)
static void	ClearMolecule (BuilderMolecule *pMolecule)
static void	AppendOption (char *pString, const char *pOption)
static void	BUILDER_ClearOptions (INCHIBUILDER *pBuilder)
static void	BUILDER_Update (IXA_STATUS_HANDLE hStatus, INCHIBUILDER *pBuilder)
IXA_INCHIBUILDER_HANDLE INCHI_DECL	IXA_INCHIBUILDER_Create (IXA_STATUS_HANDLE hStatus)
void INCHI_DECL	IXA_INCHIBUILDER_Destroy (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder)
void INCHI_DECL	IXA_INCHIBUILDER_SetMolecule (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder, IXA_MOL_HANDLE hMolecule)
void INCHI_DECL	IXA_INCHIBUILDER_SetOption_Stereo (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder, IXA_INCHIBUILDER_STEREOOPTION vValue)
void INCHI_DECL	IXA_INCHIBUILDER_SetOption_Timeout (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder, int vValue)
void INCHI_DECL	IXA_INCHIBUILDER_SetOption_Timeout_MilliSeconds (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder, long vValue)
void INCHI_DECL	IXA_INCHIBUILDER_SetOption (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder, IXA_INCHIBUILDER_OPTION vOption, IXA_BOOL vValue)
EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL	IXA_INCHIBUILDER_CheckOption (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder, IXA_INCHIBUILDER_OPTION vOption)
EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL	IXA_INCHIBUILDER_CheckOption_Stereo (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder, IXA_INCHIBUILDER_STEREOOPTION vValue)
EXPIMP_TEMPLATE INCHI_API long INCHI_DECL	IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder)
EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL	IXA_INCHIBUILDER_GetInChIVersion (IXA_BOOL vFullDescription)
const char *INCHI_DECL	IXA_INCHIBUILDER_GetInChI (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder)
const char *INCHI_DECL	IXA_INCHIBUILDER_GetInChIEx (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder)
const char *INCHI_DECL	IXA_INCHIBUILDER_GetAuxInfo (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder)
const char *INCHI_DECL	IXA_INCHIBUILDER_GetLog (IXA_STATUS_HANDLE hStatus, IXA_INCHIBUILDER_HANDLE hBuilder)

Macro Definition Documentation

OPTION_PREFIX

#define OPTION_PREFIX   "-"

Function Documentation

AppendOption()

static void AppendOption ( char *  pString, const char *  pOption  )

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BUILDER_ClearOptions()

static void BUILDER_ClearOptions ( INCHIBUILDER *  pBuilder )

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BUILDER_Pack()

static IXA_INCHIBUILDER_HANDLE BUILDER_Pack ( INCHIBUILDER *  pBuilder )

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BUILDER_Unpack()

static INCHIBUILDER * BUILDER_Unpack ( IXA_STATUS_HANDLE  hStatus, IXA_INCHIBUILDER_HANDLE  hBuilder  )

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BUILDER_Update()

static void BUILDER_Update ( IXA_STATUS_HANDLE  hStatus, INCHIBUILDER *  pBuilder  )

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ClearMolecule()

static void ClearMolecule ( BuilderMolecule *  pMolecule )

static

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ExtendAllene()

static void ExtendAllene ( IXA_STATUS_HANDLE  hStatus, IXA_MOL_HANDLE  hMolecule, IXA_ATOMID  vCentralAtom, IXA_ATOMID *  pAtom1, IXA_ATOMID *  pAtom2  )

static

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ExtendCumulene()

static IXA_ATOMID ExtendCumulene ( IXA_STATUS_HANDLE  hStatus, IXA_MOL_HANDLE  hMolecule, IXA_BONDID  vBond, IXA_ATOMID  vAtom  )

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GetDoubleStereoCode()

static int GetDoubleStereoCode ( IXA_STATUS_HANDLE  hStatus, IXA_DBLBOND_CONFIG  vConfig  )

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GetSingleStereoCode()

static int GetSingleStereoCode ( IXA_STATUS_HANDLE  hStatus, IXA_BOND_WEDGE  direction, IXA_BOND_WEDGE  reverse_direction  )

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IsRectangularVertex()

static IXA_BOOL IsRectangularVertex ( IXA_STATUS_HANDLE  hStatus, IXA_MOL_HANDLE  hMolecule, IXA_ATOMID  vVertex, IXA_ATOMID  vInternal  )

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IsRectOrAntiRectCentre()

static IXA_BOOL IsRectOrAntiRectCentre ( IXA_STATUS_HANDLE  hStatus, IXA_MOL_HANDLE  hMolecule, IXA_ATOMID  vVertex1a, IXA_ATOMID  vVertex1b, IXA_ATOMID  vInternal1, IXA_ATOMID  vVertex2a, IXA_ATOMID  vVertex2b, IXA_ATOMID  vInternal2  )

static

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IXA_INCHIBUILDER_CheckOption()

EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL IXA_INCHIBUILDER_CheckOption	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder,
		IXA_INCHIBUILDER_OPTION	vOption
	)

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IXA_INCHIBUILDER_CheckOption_Stereo()

EXPIMP_TEMPLATE INCHI_API IXA_BOOL INCHI_DECL IXA_INCHIBUILDER_CheckOption_Stereo	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder,
		IXA_INCHIBUILDER_STEREOOPTION	vValue
	)

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IXA_INCHIBUILDER_Create()

IXA_INCHIBUILDER_HANDLE INCHI_DECL IXA_INCHIBUILDER_Create

(

IXA_STATUS_HANDLE

hStatus

)

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IXA_INCHIBUILDER_Destroy()

void INCHI_DECL IXA_INCHIBUILDER_Destroy	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder
	)

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IXA_INCHIBUILDER_GetAuxInfo()

const char *INCHI_DECL IXA_INCHIBUILDER_GetAuxInfo	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder
	)

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IXA_INCHIBUILDER_GetInChI()

const char *INCHI_DECL IXA_INCHIBUILDER_GetInChI	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder
	)

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IXA_INCHIBUILDER_GetInChIEx()

const char *INCHI_DECL IXA_INCHIBUILDER_GetInChIEx	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder
	)

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IXA_INCHIBUILDER_GetInChIVersion()

EXPIMP_TEMPLATE INCHI_API const char *INCHI_DECL IXA_INCHIBUILDER_GetInChIVersion

(

IXA_BOOL

vFullDescription

)

IXA_INCHIBUILDER_GetLog()

const char *INCHI_DECL IXA_INCHIBUILDER_GetLog	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder
	)

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IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds()

EXPIMP_TEMPLATE INCHI_API long INCHI_DECL IXA_INCHIBUILDER_GetOption_Timeout_MilliSeconds	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder
	)

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IXA_INCHIBUILDER_SetMolecule()

void INCHI_DECL IXA_INCHIBUILDER_SetMolecule	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder,
		IXA_MOL_HANDLE	hMolecule
	)

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IXA_INCHIBUILDER_SetOption()

void INCHI_DECL IXA_INCHIBUILDER_SetOption	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder,
		IXA_INCHIBUILDER_OPTION	vOption,
		IXA_BOOL	vValue
	)

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IXA_INCHIBUILDER_SetOption_Stereo()

void INCHI_DECL IXA_INCHIBUILDER_SetOption_Stereo	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder,
		IXA_INCHIBUILDER_STEREOOPTION	vValue
	)

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IXA_INCHIBUILDER_SetOption_Timeout()

void INCHI_DECL IXA_INCHIBUILDER_SetOption_Timeout	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder,
		int	vValue
	)

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IXA_INCHIBUILDER_SetOption_Timeout_MilliSeconds()

void INCHI_DECL IXA_INCHIBUILDER_SetOption_Timeout_MilliSeconds	(	IXA_STATUS_HANDLE	hStatus,
		IXA_INCHIBUILDER_HANDLE	hBuilder,
		long	vValue
	)

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TranslateTetrahedralVertex()

static void TranslateTetrahedralVertex ( IXA_STATUS_HANDLE  hStatus, IXA_MOL_HANDLE  hMolecule, IXA_STEREOID  vSourceStereo, inchi_Stereo0D *  pTargetStereo, int  vVertexIndex  )

static

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