ixa_mol.h

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/*
 * SPDX-License-Identifier: MIT
 * Copyright (c) 2024 IUPAC and InChI Trust
 */
 
 
#ifndef __IXA_MOL_H__
#define __IXA_MOL_H__
 
#include "../../../../INCHI_BASE/src/ixa.h"
 
typedef struct
{
    double           x;
    double           y;
    double           z;
    int              atomic_number;
    int              hydrogens[4];
    int              mass;
    IXA_ATOM_RADICAL radical;
    int              charge;
    int              bond_count;
    IXA_BONDID       bonds[20];
} INCHIMOL_ATOM;
 
 
typedef struct
{
    IXA_ATOMID         atom1;
    IXA_ATOMID         atom2;
    IXA_BOND_TYPE      type;
    IXA_DBLBOND_CONFIG config;
    IXA_BOND_WEDGE     wedge_from_atom1;
    IXA_BOND_WEDGE     wedge_from_atom2;
} INCHIMOL_BOND;
 
 
typedef struct
{
    IXA_STEREO_TOPOLOGY topology;
    IXA_ATOMID          vertices[4]; /* All currently supported topologies have 4 vertices. */
    void*               central_entity; /* Could be an atom or a bond, depending on topology. */
    IXA_STEREO_PARITY   parity;
} INCHIMOL_STEREO;
 
/************************************************************************/
/*
    Extended input supporting v. 1.05 extensions: V3000; polymers
    This is a later addition to native IXA intended at this time
    just to be a carrier which transports extension data to GetINCHI()
*/
typedef struct INCHIMOL_SGROUP
{
    int    id;          /* it is what is called 'Sgroup number' in CTFILE   */
    int    type;        /* type as by MDL format (STY)                      */
    int    subtype;     /* subtype as by MDL format (SST)                   */
    int    conn;        /* connection scheme  as by MDL format (SCN)        */
    int    label;       /* it is what is called 'unique Sgroup              */
                        /* identifier' in CTFILE                            */
    int    na;          /* number of atoms in the unit                      */
    int    nb;          /* number of bonds in the unit                      */
    double xbr1[4];     /* bracket ends coordinates (SDI)                   */
    double xbr2[4];     /* bracket ends coordinates (SDI)                   */
    char   smt[80];     /* Sgroup Subscript (SMT)                           */
    int    *alist;      /* atoms in unit (SAL)                              */
    int    *blist;      /* bonds in unit [atom1, atom2, atom1, atom2,.. ]   */
                        /* for all bonds (as made from SBL)                 */
}  INCHIMOL_SGROUP;
 
typedef struct INCHIMOL_POLYMER
{
    INCHIMOL_SGROUP **units;        /* array of pointers */
    int             n;
} INCHIMOL_POLYMER;
 
/* Extended input supporting v. 1.05 extensions: V3000; polymers */
typedef struct INCHIMOL_V3000
{
    int n_non_star_atoms;
    int n_star_atoms;
    int *atom_index_orig;       /* index as supplied for atoms                      */
    int *atom_index_fin;        /* = index or -1 for star atom                      */
    int n_sgroups;              /* currently, we do not use this.                   */
    int n_3d_constraints;       /* currently, we do not use this.                   */
    int n_collections;
    int n_non_haptic_bonds;
    int n_haptic_bonds;
    int **lists_haptic_bonds;   /* haptic_bonds[i] is pointer to int* which contains*/
                                /* bond_type, non-star atom number, nendpts,        */
                                /* then endpts themselves */
    /* Enhanced stereo */
    int n_steabs;
    int **lists_steabs;         /* steabs[k][0] - not used                          */
                                /* steabs[k][1] -  number of members in collection  */
                                /* steabs[k][2..] - member atom numbers             */
    int n_sterel;
    int **lists_sterel;         /* sterel[k][0] - n from "STERELn" tag              */
                                /* sterel[k][1] -  number of members in collection  */
                                /* sterel[k][2..] - member atom numbers             */
    int n_sterac;
    int **lists_sterac;         /* sterac[k][0] - n from "STERACn" tag              */
                                /* sterac[k][1] -  number of members in collection  */
                                /* sterac[k][0] - number from "STERACn" tag         */
} INCHIMOL_V3000;
/************************************************************************/
 
 
#ifdef IXA_USES_SMART_ALLOCS
#define INCHIMOL_ATOMS_START_SIZE   128
#define INCHIMOL_BONDS_START_SIZE   128
#define INCHIMOL_STEREOS_START_SIZE 64
#define INCHIMOL_MAX_ATOMS   32767
#define INCHIMOL_MAX_BONDS   INT_MAX
#define INCHIMOL_MAX_STEREOS INT_MAX
#define INCHIMOL_POLYMERUNITS_START_SIZE 2
#define INCHIMOL_MAX_POLYMERUNITS INT_MAX
 
 
typedef struct
{
    int              atom_count;
    INCHIMOL_ATOM    *atoms;
    int              bond_count;
    INCHIMOL_BOND   *bonds;
    int              stereo_count;
    INCHIMOL_STEREO  *stereos;
    INCHIMOL_POLYMER *polymer;
    int              sgroup_count;
    INCHIMOL_V3000   *v3000;
    IXA_BOOL         chiral;
    int              reserved_atom_count;
    int              reserved_bond_count;
    int              reserved_stereo_count;
    int              reserved_sgroup_count;
} INCHIMOL;
#else
typedef struct
{
    int              atom_count;
    INCHIMOL_ATOM    *atoms;
    int              bond_count;
    INCHIMOL_BOND*   bonds;
    int              stereo_count;
    INCHIMOL_STEREO  *stereos;
    INCHIMOL_POLYMER *polymer;
    INCHIMOL_V3000   *v3000;
    IXA_BOOL         chiral;
} INCHIMOL;
#endif
 
 
INCHIMOL* MOL_Unpack( IXA_STATUS_HANDLE hStatus,
                      IXA_MOL_HANDLE    HMol );
 
IXA_ATOMID MOL_GetBondOtherAtom( IXA_STATUS_HANDLE hStatus,
                                 IXA_MOL_HANDLE    hMolecule,
                                 IXA_BONDID        vBond,
                                 IXA_ATOMID        vAtom );
 
/****************************************************************************/
/*                    Functions for treating extended input/output          */
int  IXA_MOL_SetExtMolDataByInChIExtInput( IXA_STATUS_HANDLE    hStatus,
                                           IXA_MOL_HANDLE       hMolecule,
                                           inchi_Output_Polymer *polymer,
                                           inchi_Output_V3000   *v3000,
                                           int                  nat );
 
 
#endif