ichidrp.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 _ICHIDRP_H_
#define _ICHIDRP_H_
 
 
#include "incomdef.h"
 
/********************************************
 * Parameters for the structure drawing
 ********************************************/
#define TDP_LEN_LBL      16  /* length of a label (label: Req., Shown, Found) */
/* #define TDP_NUM_LBL 3  */ /* number of labels */
/* #define TDP_NUM_PAR 3  */ /* number of types per label (types: B/T, I/N, S) */
typedef enum tagTblTypes { itBASIC, itISOTOPIC, itSTEREO, TDP_NUM_PAR } TBL_TYPES; /*  types */
typedef enum tagTblLabels { ilSHOWN, TDP_NUM_LBL } TBL_LABELS; /*  labels */
typedef struct tagTblDrawPatms {
    char   ReqShownFoundTxt[TDP_NUM_LBL][TDP_LEN_LBL];
    char   ReqShownFound[TDP_NUM_LBL][TDP_NUM_PAR];
    int    nOrientation;  /* 10*degrees: 0 or 2700 */
    int    bDrawTbl;
} TBL_DRAW_PARMS;
/*********************************************/
typedef struct tagDrawParmsSettings {
    TBL_DRAW_PARMS *tdp;
    unsigned long  ulDisplTime;
    int            bOrigAtom;
    int            nFontSize;
} SET_DRAW_PARMS;  /* input only: how to draw or calculate */
/*********************************************/
typedef struct tagReturnedDrawParms {
    int       bEsc;
} RET_DRAW_PARMS;
/*********************************************/
typedef struct tagPersistDrawParms {
    int rcPict[4];
} PER_DRAW_PARMS; /* saved between displaying different structures */
/*********************************************/
typedef struct tagDrawParms {
    SET_DRAW_PARMS  sdp;   /* how to draw: fill on the 1st call */
    RET_DRAW_PARMS  rdp;   /* returned when drawing window is closed */
    PER_DRAW_PARMS *pdp;   /* persistent: save between calls (window size) */
#ifndef TARGET_LIB_FOR_WINCHI
#ifndef COMPILE_ANSI_ONLY
    AT_NUMB   *nEquLabels; /* num_inp_atoms elements, value>0 marks atoms in the set #value  */
    AT_NUMB    nNumEquSets;  /* max mark value */
    AT_NUMB    nCurEquLabel; /* current mark */
#endif
#endif
} DRAW_PARMS; /* Settings: How to draw the structure */
 
/* @@@ #endif */ /* } COMPILE_ANSI_ONLY */
 
#define MAX_NUM_PATHS 4
 
 
typedef enum tagInputType
{
    INPUT_NONE = 0,
    INPUT_MOLFILE = 1,
    INPUT_SDFILE = 2,
    INPUT_INCHI_XML = 3, /* obsolete */
    INPUT_INCHI_PLAIN = 4,
    INPUT_CMLFILE = 5, /* obsolete */
    INPUT_INCHI = 6,
    INPUT_MAX
}
INPUT_TYPE;
 
/* bCalcInChIHash values */
typedef enum tagInChIHashCalc
{
    INCHIHASH_NONE = 0,
    INCHIHASH_KEY = 1,
    INCHIHASH_KEY_XTRA1 = 2,
    INCHIHASH_KEY_XTRA2 = 3,
    INCHIHASH_KEY_XTRA1_XTRA2 = 4
}
INCHI_HASH_CALC;
 
typedef struct tagInputParms {
    char            szSdfDataHeader[MAX_SDF_HEADER + 1];
    char           *pSdfLabel;
    char           *pSdfValue;
    unsigned long   lSdfId;
    long            lMolfileNumber;
 
 
#if ( defined( TARGET_LIB_FOR_WINCHI ) || defined(TARGET_EXE_STANDALONE) )
/* djb-rwth: #ifndef COMPILE_ANSI_ONLY -- this has been removed so it can work on Windows 10/11 with MinGW */
    DRAW_PARMS      dp;
    PER_DRAW_PARMS  pdp;
    TBL_DRAW_PARMS  tdp;
/* djb-rwth: #endif -- COMPILE_ANSI_ONLY removed */
#endif
 
 
/*
  -- Files --
  ip->path[0] => Input
  ip->path[1] => Output (INChI)
  ip->path[2] => Log
  ip->path[3] => Problem structures
  ip->path[4] => Errors file (ACD)
 
*/
    const char     *path[MAX_NUM_PATHS];
    int             num_paths;
    long            first_struct_number;
    long            last_struct_number;
    INPUT_TYPE      nInputType;
    INCHI_MODE      nMode;
    int             bAbcNumbers;
    int             bINChIOutputOptions;    /* !(ip->bINChIOutputOptions & INCHI_OUT_PLAIN_TEXT) */
    int             bINChIOutputOptions2;   /* v. 1.05 */
    int             bCtPredecessors;
    int             bDisplayEachComponentINChI;
    long            msec_MaxTime;           /* was ulMaxTime; max time to run ProsessOneStructure */
    long            msec_LeftTime;
    long            ulDisplTime;            /* not used: max structure or question display time */
    int             bDisplay;
    int             bDisplayIfRestoreWarnings; /* InChI->Struct debug */
    int             bMergeAllInputStructures;
    int             bSaveWarningStructsAsProblem;
    int             bSaveAllGoodStructsAsProblem;
    int             bGetSdfileId;
    int             bGetMolfileNumber;      /* read molfile number from the name line like "Structure #22"          */
    int             bCompareComponents;     /* see flags CMP_COMPONENTS, etc.                                       */
    int             bDisplayCompositeResults;
    int             bDoNotAddH;
    int             bNoStructLabels;
 
    int             bFixNonUniformDraw;     /* correct non-uniformly drawn oxoanions and amidinium cations.         */
 
    int             bCalcInChIHash;
 
    int             bChiralFlag;            /* used only with "SUCF" switch                                         */
    int             bAllowEmptyStructure;   /* Issue warning on empty structure                                     */
    int             bLargeMolecules;        /* v. 1.05 */
    int             bLooseTSACheck;         /* v. 1.06 Relax criteria of ambiguous drawing for in-ring stereocenter */
    int             bPolymers;              /* v. 1.05+  allow treatment of polymers                                 */
    int             bFoldPolymerSRU;        /* v. 1.06 consider possible CRU folding in case of inner repeat(s)     */
    int             bFrameShiftScheme;      /* v. 1.06 polymer CRU frame shift scheme to check for                  */
    int             bNPZz;                  /* v. 1.06 enable non-polymer Zz ('star') atoms                         */
    int             bStereoAtZz;            /* v. 1.06+ enable stereo centers having Zz neighbors (v. 1.06:always 0)*/
 
    int             bMergeHash;             /* v. 1.06+ Combine InChIKey with extra hash(es) if present             */
    int             bNoWarnings;            /* v. 1.06+ suppress warning messages                                   */
    int             bHideInChI;             /* v. 1.06+ Do not print InChI itself                                   */
 
 
    /* */
    INCHI_MODE      bTautFlags;
    INCHI_MODE      bTautFlagsDone;
 
#if ( READ_INCHI_STRING == 1 )
    int             bReadInChIOptions;
#endif
 
/* post v.1 features */
#if ( RENUMBER_ATOMS_AND_RECALC_V106 == 1 )
    int             bRenumber;
#endif
#if ( UNDERIVATIZE == 1 )
    int             bUnderivatize;
#endif
#if ( RING2CHAIN == 1 )
    int             bRing2Chain;
#endif
#if ( RING2CHAIN == 1 || UNDERIVATIZE == 1 )
    int             bIgnoreUnchanged;
#endif
#if ( ALLOW_SUBSTRUCTURE_FILTERING== 1 )
    int             bFilterSS;
#endif
} INPUT_PARMS;
 
typedef enum tagFrameShifScheme
{
    FSS_STARS_CYCLED,       /* 0 bis-starred CRU - cycle, capped-ends - no frame shift (v.1.05) */
    FSS_NONE,               /* 1 no frame shift at all                                          */
    FSS_STARS_CYCLED_SORTED,/* 2 bis-starred CRU - cycle w sorted links , capped-ends - nothing */
    FSS_STARS_OPENED,       /* 2 bis-starred CRU - opened cycle, capped-ends - no frame shift   */
    FSS_STARS_ENDS_OPENED   /* 3 bis-starred CRU - opened cycle, capped-ends - no frame shift   */
} FRAME_SHIFT_SCHEME;
 
 
#endif /* _ICHIDRP_H_ */