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/*
* International Chemical Identifier (InChI)
* Version 1
* Software version 1.04
* September 9, 2011
*
* 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.
*
* IUPAC/InChI-Trust Licence for the International Chemical Identifier (InChI)
* Software version 1.0.
* Copyright (C) IUPAC and InChI Trust Limited
*
* This library is free software; you can redistribute it and/or modify it under the
* terms of the IUPAC/InChI Trust Licence for the International Chemical Identifier
* (InChI) Software version 1.0; either version 1.0 of the License, or
* (at your option) any later version.
*
* This library is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
* See the IUPAC/InChI Trust Licence for the International Chemical Identifier (InChI)
* Software version 1.0 for more details.
*
* You should have received a copy of the IUPAC/InChI Trust Licence for the
* International Chemical Identifier (InChI) Software version 1.0 along with
* this library; if not, write to:
*
* The InChI Trust
* c/o FIZ CHEMIE Berlin
* Franklinstrasse 11
* 10587 Berlin
* GERMANY
*
*/
#ifndef __UTIL_H__
#define __UTIL_H__
#include "inpdef.h"
/* BILLY 8/6/04 */
#ifndef COMPILE_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
int get_atw(const char *elname);
int get_atw_from_elnum( int nAtNum );
int get_num_H (const char* elname, int inp_num_H, S_CHAR num_iso_H[], int charge, int radical,
int chem_bonds_valence, int atom_input_valence, int bAliased, int bDoNotAddH, int bHasMetalNeighbor );
int extract_ChargeRadical( char *elname, int *pnRadical, int *pnCharge );
int extract_H_atoms( char *elname, S_CHAR num_iso_H[] );
int normalize_name( char* name );
int mystrncpy(char *target,const char *source,unsigned maxlen);
char* LtrimRtrim( char *p, int* nLen );
void remove_trailing_spaces( char* p );
void remove_one_lf( char* p);
void mystrrev( char *p );
#define ALPHA_BASE 27
long inchi_strtol( const char *str, const char **p, int base);
double inchi_strtod( const char *str, const char **p );
AT_NUMB *is_in_the_list( AT_NUMB *pathAtom, AT_NUMB nNextAtom, int nPathLen );
int get_periodic_table_number( const char* elname );
int is_el_a_metal( int nPeriodicNum );
int get_el_valence( int nPeriodicNum, int charge, int val_num );
int get_unusual_el_valence( int nPeriodicNum, int charge, int radical, int bonds_valence, int num_H, int num_bonds );
int detect_unusual_el_valence( int nPeriodicNum, int charge, int radical, int bonds_valence, int num_H, int num_bonds );
int needed_unusual_el_valence( int nPeriodicNum, int charge, int radical, int bonds_valence,
int actual_bonds_val, int num_H, int num_bonds );
int get_el_type( int nPeriodicNum );
int get_el_number( const char* elname );
int do_not_add_H( int nPeriodicNum );
int GetElementFormulaFromAtNum(int nAtNum, char *szElement );
int MakeRemovedProtonsString( int nNumRemovedProtons, NUM_H *nNumExchgIsotopicH, NUM_H *nNumRemovedProtonsIsotopic,
int bIsotopic, char *szRemovedProtons, int *num_removed_iso_H );
/* ion pairs and fixing bonds */
int num_of_H( inp_ATOM *at, int iat );
int has_other_ion_neigh( inp_ATOM *at, int iat, int iat_ion_neigh, const char *el, int el_len );
int has_other_ion_in_sphere_2(inp_ATOM *at, int iat, int iat_ion_neigh, const char *el, int el_len );
int nNoMetalNumBonds( inp_ATOM *at, int at_no );
int nNoMetalBondsValence( inp_ATOM *at, int at_no );
int nNoMetalNeighIndex( inp_ATOM *at, int at_no );
int nNoMetalOtherNeighIndex( inp_ATOM *at, int at_no, int cur_neigh );
int nNoMetalOtherNeighIndex2( inp_ATOM *at, int at_no, int cur_neigh, int cur_neigh2 );
void extract_inchi_substring(char ** buf, const char *str, size_t slen);
/* mol2atom.c */
int nBondsValToMetal( inp_ATOM* at, int iat );
/* ichi_bns.c */
int nBondsValenceInpAt( const inp_ATOM *at, int *nNumAltBonds, int *nNumWrongBonds );
int bHeteroAtomMayHaveXchgIsoH( inp_ATOM *atom, int iat );
/* IChICan2.c */
int SetBitFree( void );
void WriteCoord( char *str, double x );
extern int ERR_ELEM;
extern int nElDataLen;
/* BILLY 8/6/04 */
#ifndef COMPILE_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
#endif /* __UTIL_H__*/
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