inchi_dll_a.h

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/*
 * International Chemical Identifier (InChI)
 * Version 1
 * Software version 1.07
 * April 30, 2024
 *
 * MIT License
 *
 * Copyright (c) 2024 IUPAC and InChI Trust
 *
 * Permission is hereby granted, free of charge, to any person obtaining a copy
 * of this software and associated documentation files (the "Software"), to deal
 * in the Software without restriction, including without limitation the rights
 * to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
 * copies of the Software, and to permit persons to whom the Software is
 * furnished to do so, subject to the following conditions:
 *
 * The above copyright notice and this permission notice shall be included in all
 * copies or substantial portions of the Software.
 *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
 * AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
 * LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
 * OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
 * SOFTWARE.
*
* The InChI library and programs are free software developed under the
 * auspices of the International Union of Pure and Applied Chemistry (IUPAC).
 * Originally developed at NIST.
 * Modifications and additions by IUPAC and the InChI Trust.
 * Some portions of code were developed/changed by external contributors
 * (either contractor or volunteer) which are listed in the file
 * 'External-contributors' included in this distribution.
 *
 * info@inchi-trust.org
 *
*/
 
 
#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__ */