inchi_dll_a.h

Go to the documentation of this file.

/*
 * SPDX-License-Identifier: MIT
 * Copyright (c) 2024 IUPAC and InChI Trust
 */
 
 
#ifndef __INCHI_DLL_A_H__
#define __INCHI_DLL_A_H__
 
#include "../../../INCHI_BASE/src/ichicant.h"
 
typedef struct tagCOMPONENT_TREAT_INFO
{
    int n1;
    int n2;
    int num_atoms;
    int num_at_tg;
    int num_deleted_H;
    int num_deleted_H_taut;
    INCHI_MODE nMode;
    T_GROUP_INFO vt_group_info;
    T_GROUP_INFO vt_group_info_orig;
    ATOM_SIZES  s[TAUT_NUM];
    BCN Bcn;
    int bHasIsotopicAtoms;
    int bMayHaveStereo;
    int num_taut_at;
 
    int bPointedEdgeStereo;
    int vABParityUnknown; /* actual value of constant for unknown parity (2009-12-10 ) */
    int bLooseTSACheck;
    int bStereoAtZz;
 
    INCHI_MODE bTautFlags;
    INCHI_MODE bTautFlagsDone;
    INCHI_MODE nUserMode;
 
    sp_ATOM  *at[TAUT_NUM];
    inp_ATOM *out_at;
    int fix_isofixedh; /* 04-12-2008 */
    int fix_termhchrg; /* 07-06-2008 */
} COMPONENT_TREAT_INFO;
 
typedef struct tagINCHIGEN_CONTROL
{
 
    int             init_passed;
    int             norm_passed;
    int             canon_passed;
 
    INPUT_PARMS     InpParms;
 
    unsigned long   ulTotalProcessingTime;
    char            szTitle[MAX_SDF_HEADER + MAX_SDF_VALUE + 256];
    /* Expandable string buffer */
    INCHI_IOS_STRING strbuf_container;
                                    /*char            *pStr;*/
    long            num_err;
    long            num_inp;
 
 
    ORIG_STRUCT     OrigStruct;
    ORIG_ATOM_DATA  OrigInpData;
 
    /* For the whole structure: */
    STRUCT_DATA StructData;
 
    /* For each member of pair disconnected/reconnected structures: */
    ORIG_ATOM_DATA  PrepInpData[INCHI_NUM]; /* INCHI_NUM=2;  0   disconnected/original
                                                                1   reconnected         */
    INP_ATOM_DATA   *InpCurAtData[INCHI_NUM];
 
    INP_ATOM_DATA   *InpNormAtData[INCHI_NUM];
    INP_ATOM_DATA   *InpNormTautData[INCHI_NUM];
 
    COMP_ATOM_DATA  composite_norm_data[INCHI_NUM][TAUT_NUM + 1];
                                        /* TAUT_NUM=2;   0   non-tautomeric
                                                            1   tautomeric
                                                            2   intermediate tautomeric */
 
    NORM_CANON_FLAGS
        ncFlags;
 
/* For each connected component of structures: */
    PINChI2         *pINChI[INCHI_NUM];
    PINChI_Aux2     *pINChI_Aux[INCHI_NUM];
 
    /* For each connected component of structures: */
    COMPONENT_TREAT_INFO
        *cti[INCHI_NUM];
 
/* Placed at the end intentionally */
    INCHI_IOSTREAM      inchi_file[3];
} INCHIGEN_CONTROL;
 
 
 
/*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Exported functions
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^*/
 
 
#if (defined( _WIN32 ) && defined( _MSC_VER ) && defined(BUILD_LINK_AS_DLL) )
    /* Win32 & MS VC ++, compile and link as a DLL */
#ifdef _USRDLL
    /* InChI library dll */
#define INCHI_API __declspec(dllexport)
#define EXPIMP_TEMPLATE
#define INCHI_DECL
#else
   /* calling the InChI dll program */
#define INCHI_API __declspec(dllimport)
#define EXPIMP_TEMPLATE extern
#define INCHI_DECL
#endif
#else
    /* create a statically linked InChI library or link to an executable */
#define INCHI_API
#define EXPIMP_TEMPLATE
#define INCHI_DECL
#endif
 
 
 
/* to compile all InChI code as a C++ code #define COMPILE_ALL_CPP */
#ifndef COMPILE_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
 
 
 
 
/* Local functions */
void make_norm_atoms_from_inp_atoms( INCHIGEN_DATA *gendata, INCHIGEN_CONTROL *genctl );
 
#ifndef COMPILE_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
 
#define PSTR_BUFFER_SIZE 524288
 
 
#endif /* __INCHI_DLL_A_H__ */