readinch.h

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/*
 * SPDX-License-Identifier: MIT
 * Copyright (c) 2024 IUPAC and InChI Trust
 */
 
#include "mode.h" /* djb-rwth: necessary header file */
#include "inchi_api.h" /* djb-rwth: necessary header file */
#include "inpdef.h" /* djb-rwth: necessary header file */
 
#ifndef _READINCH_H_
#define _READINCH_H_
 
#define INPUT_FILE          INCHI_IOSTREAM
 
#define MIN_BOND_LENGTH   (1.0e-6)
#define INCHI_LINE_LEN   262144 /*32767*/ /*512*/ /*1024*/ /*256*/
#define INCHI_LINE_ADD   32767 /*384*/  /*128*/  /*64*/
 
 
/* Convenience storage for InChI read control data */
typedef struct ReadINCHI_CtlData
{
    unsigned long ulongID;
    int bTooLongLine;
    int bHeaderRead;
    int bErrorMsg;
    int bRestoreInfo;
}
ReadINCHI_CtlData;
 
 
/*
Note:
(INCHI_LINE_LEN - INCHI_LINE_ADD) > (length of the longest item: szCoord) = 33
*/
 
char *FindToken( INCHI_IOSTREAM *inp_molfile,
                 int *bTooLongLine,
                 const char *sToken,
                 int lToken,
                 char *szLine,
                 int nLenLine,
                 char *p,
                 int *res );
char *LoadLine( INPUT_FILE *inp_molfile,
               int *bTooLongLine,
               int *bItemIsOver,
               char **s,
               char *szLine,
               int nLenLine,
               int nMinLen2Load,
               char *p,
               int *res );
inchi_Stereo0D *CreateInchi_Stereo0D( int num_stereo0D );
void FreeInchi_Stereo0D( inchi_Stereo0D **stereo0D );
int Extract0DParities( inp_ATOM *at,
                       int nNumAtoms,
                       inchi_Stereo0D *stereo0D,
                       int num_stereo0D,
                       char *pStrErr,
                       int *err,
                       int vABParityUnknown );
int InchiToInpAtom( INCHI_IOSTREAM *inp_molfile,
                     MOL_COORD **szCoord,
                     int bDoNotAddH,
                     int vABParityUnknown,
                     INPUT_TYPE nInputType,
                     inp_ATOM **at,
                     int max_num_at,
                     int *num_dimensions,
                     int *num_bonds,
                     char *pSdfLabel,
                     char *pSdfValue,
                     unsigned long *Id,
                     INCHI_MODE *pInpAtomFlags,
                     int *err,
                     char *pStrErr );
 
 
#endif    /* _READINCH_H_ */