char *_strdup( const char *string )
{
char *p = NULL;
if ( string ) {
size_t length = strlen( string );
p = (char *)inchi_malloc( length + 1 );
if ( p ) {
strcpy( p, string );
}
}
return p;
}
int BreakAllTies( int num_atoms, int num_max, AT_RANK **pRankStack,
NEIGH_LIST *NeighList, AT_RANK *nTempRank, CANON_STAT *pCS)
{
int i, nRet = -1, nNumRanks=1 /* value does not matter*/;
AT_RANK *nPrevRank = *pRankStack ++;
AT_RANK *nPrevAtomNumber = *pRankStack ++;
AT_RANK *nNewRank = NULL;
AT_RANK *nNewAtomNumber = NULL;
if ( !pRankStack[0] ) {
pRankStack[0] = (AT_RANK *) inchi_malloc(num_max*sizeof(*nNewRank));
}
if ( !pRankStack[1] ) {
pRankStack[1] = (AT_RANK *) inchi_malloc(num_max*sizeof(*nNewAtomNumber));
}
if ( !pRankStack[0] || !pRankStack[1] )
return CT_OUT_OF_RAM; /* <BRKPT> */
nNewRank = pRankStack[0];
nNewAtomNumber = pRankStack[1];
if ( nNewRank && nNewAtomNumber ) {
memcpy( nNewAtomNumber, nPrevAtomNumber, num_atoms*sizeof(nNewAtomNumber[0]));
memcpy( nNewRank, nPrevRank, num_atoms*sizeof(nNewRank[0]));
for ( i = 1, nRet=0; i < num_atoms; i ++ ) { /* 12-12-2001: replaced Prev... with New... */
if ( nNewRank[(int)nNewAtomNumber[i-1]] == nNewRank[(int)nNewAtomNumber[i]] ) {
nNewRank[nNewAtomNumber[i-1]] = (AT_RANK)i;
nNumRanks = DifferentiateRanks2( num_atoms, NeighList,
nNumRanks, nNewRank, nTempRank,
nNewAtomNumber, &pCS->lNumNeighListIter, 1 );
pCS->lNumBreakTies ++;
nRet ++;
}
}
}
return nRet;
}
/***********************************************************************************
* NEIGH_LIST pp[] is an array of pointers to the lists of neighboring atoms numbers
* The first number in each list is a number of neighbors.
* In case of bDoubleBondSquare != 0 neighbors connected by the double bond appear 2 times
* The first element pp[0] is a pointer to be deallocated to free all the lists.
*/
NEIGH_LIST *CreateNeighList( int num_atoms, int num_at_tg, sp_ATOM* at,
int bDoubleBondSquare, T_GROUP_INFO *t_group_info )
{
/* +1 to add NULL termination */
NEIGH_LIST *pp = (NEIGH_LIST *) inchi_calloc((num_at_tg+1), sizeof(NEIGH_LIST));
T_GROUP *t_group = NULL;
AT_NUMB *nEndpointAtomNumber = NULL;
int num_t_groups = 0;
int nFirstEndpointAtNoPos;
AT_NUMB *pAtList = NULL;
int length, start, val, i, j;
if ( pp ) {
if ( num_at_tg > num_atoms ) {
t_group = t_group_info->t_group;
num_t_groups = t_group_info->num_t_groups;
nEndpointAtomNumber = t_group_info->nEndpointAtomNumber;
}
if ( !bDoubleBondSquare ) {
for ( i = 0, length = 0; i < num_atoms; i ++ ) {
length += (int)at[i].valence + (num_t_groups && at[i].endpoint);
}
length += num_atoms;
for ( i = 0; i < num_t_groups; i ++ ) {
length += (int)t_group[i].nNumEndpoints;
}
length += num_t_groups;
} else {
for ( i = 0, length = 0; i < num_atoms; i ++ ) {
val = (int)at[i].valence;
for ( j = 0; j < val; j ++ ) {
length += 1 + (bDoubleBondSquare && BOND_DOUBLE == at[i].bond_type[j]);
}
length += (num_t_groups && at[i].endpoint);
}
length += num_atoms;
for ( i = 0; i < num_t_groups; i ++ ) {
length += (int)t_group[i].nNumEndpoints;
}
length += num_t_groups;
}
length ++; /* +1 to save number of neighbors */
if ( pAtList = (AT_NUMB *) inchi_malloc( length*sizeof(*pAtList) ) ) {
if ( !bDoubleBondSquare ) {
for ( i = 0, length = 0; i < num_atoms; i ++ ) {
val = at[i].valence;
start = length ++;
for ( j = 0; j < val; j ++ ) {
pAtList[length ++] = at[i].neighbor[j];
}
/* add endpoint */
if (num_t_groups && at[i].endpoint) {
pAtList[length ++] = num_atoms + (int)at[i].endpoint - 1;
}
pAtList[start] = length - start - 1; /* number of neighbors before the list of neighbors */
pp[i] = pAtList + start; /* pointer to the <num.neigh.><list of neigh> */
}
} else {
for ( i = 0, length = 0; i < num_atoms; i ++ ) {
val = at[i].valence;
start = length ++;
for ( j = 0; j < val; j ++ ) {
pAtList[length ++] = at[i].neighbor[j];
if ( bDoubleBondSquare && BOND_DOUBLE == at[i].bond_type[j] ) {
pAtList[length ++] = at[i].neighbor[j]; /* a list of neighbor orig. numbers */
}
}
/* add endpoint */
if (num_t_groups && at[i].endpoint) {
pAtList[length ++] = num_atoms + (int)at[i].endpoint - 1;
}
pAtList[start] = length - start - 1; /* number of neighbors before the list of neighbors */
pp[i] = pAtList + start; /* pointer to the <num.neigh.><list of neigh> */
}
}
/* add t-groups */
for ( i = 0; i < num_t_groups; i ++ ) {
val = (int)t_group[i].nNumEndpoints;
start = length ++;
nFirstEndpointAtNoPos = (int)t_group[i].nFirstEndpointAtNoPos;
for ( j = 0; j < val; j ++ ) {
pAtList[length ++] = nEndpointAtomNumber[nFirstEndpointAtNoPos+j];
}
pAtList[start] = length - start - 1; /* number of neighbors before the list of neighbors */
pp[num_atoms+i] = pAtList + start; /* pointer to the <num.neigh.><list of neigh> */
}
} else {
inchi_free ( pp );
return NULL;
}
}
return pp;
}
/****************************************************************************************
*
* In this neighbor list the (vertex number) = (canonical number) - 1
* Since LinearCT is sorted so that parents are in ascending order
* and all neighbors of a parent are smaller than the parent and are
* in ascending order, the neighbors in the NEIGH_LIST are automatically
* sorted in ascending order
*/
NEIGH_LIST *CreateNeighListFromLinearCT( AT_NUMB *LinearCT, int nLenCT, int num_atoms )
{
/* atom numbers in LinearCT are canonical numbers
* order: parent[i] > neigh[i][0] < neigh[i][1]...<neigh[i][n] < parent[i+1] > neigh[i+1][0] < ...
* parent[i] < parent[i+1]
*/
int i, j;
S_CHAR *valence = NULL;
NEIGH_LIST *pp = NULL;
AT_NUMB *pAtList = NULL;
AT_RANK n_vertex, n_neigh;
int err = 1, num_bonds;
int length, start;
if ( (int)LinearCT[0] > num_atoms ) {
goto exit_function;
}
if ( !(valence = (S_CHAR*)inchi_calloc( num_atoms+1, sizeof(valence[0]) ) ) ) {
goto exit_function;
}
for ( i = 1, num_bonds = 0, n_vertex = LinearCT[0]; i < nLenCT; i ++ ) {
if ( (n_neigh = LinearCT[i]) < n_vertex ) {
valence[n_neigh] ++;
valence[n_vertex] ++;
num_bonds += 2;
} else
if ( (int)(n_vertex = n_neigh) > num_atoms ) {
goto exit_function;
}
}
if ( (int)n_vertex != num_atoms ) {
goto exit_function;
}
length = num_bonds + num_atoms + 1;
if ( pp = (NEIGH_LIST *) inchi_calloc((num_atoms+1), sizeof(NEIGH_LIST)) ) {
if ( pAtList = (AT_NUMB *) inchi_malloc( length*sizeof(*pAtList) ) ) {
/* create empty connection table */
for ( i = 1, length = 0; i <= num_atoms; i ++ ) {
start = length;
length += (valence[i]+1);
pp[i-1] = pAtList + start;
pp[i-1][0] = 0;
}
/* fill out the CT */
for ( i = 1, n_vertex = LinearCT[0]-1; i < nLenCT; i ++ ) {
if ( (n_neigh = LinearCT[i]-1) < n_vertex ) {
/* vertex - neighbor connection */
j = (int)(++pp[(int)n_vertex][0]);
pp[(int)n_vertex][j] = n_neigh;
/* neighbor - vertex connection */
j = (int)(++pp[(int)n_neigh][0]);
pp[(int)n_neigh][j] = n_vertex;
} else
if ( (int)(n_vertex = n_neigh) >= num_atoms ) {
goto exit_function;
}
}
err = 0;
}
}
exit_function:
if ( valence ) {
inchi_free( valence );
}
if ( err ) {
if ( pAtList )
inchi_free( pAtList );
if ( pp ) {
inchi_free( pp );
pp = NULL;
}
}
return pp;
}
int process_single_input( int argc, char *argv[ ] )
/**************************************************/
{
/**************************************/
#endif /* #if ( BUILD_WITH_AMI == 1 ) */
/**************************************/
/* if not in AMI mode, main() starts here */
int bReleaseVersion = bRELEASE_VERSION;
const int nStrLen = INCHI_SEGM_BUFLEN;
int nRet = 0, nRet1;
int i, k;
long num_err, num_output, num_inp;
/* long rcPict[4] = {0,0,0,0}; */
unsigned long ulDisplTime = 0; /* infinite, milliseconds */
unsigned long ulTotalProcessingTime = 0;
char szTitle[MAX_SDF_HEADER+MAX_SDF_VALUE+256];
char szSdfDataValue[MAX_SDF_VALUE+1];
char *pStr = NULL;
INPUT_PARMS inp_parms;
INPUT_PARMS *ip = &inp_parms;
STRUCT_DATA struct_data;
STRUCT_DATA *sd = &struct_data;
ORIG_ATOM_DATA OrigAtData; /* 0=> disconnected, 1=> original */
ORIG_ATOM_DATA *orig_inp_data = &OrigAtData;
ORIG_ATOM_DATA PrepAtData[2]; /* 0=> disconnected, 1=> original */
ORIG_ATOM_DATA *prep_inp_data = PrepAtData;
PINChI2 *pINChI[INCHI_NUM];
PINChI_Aux2 *pINChI_Aux[INCHI_NUM];
INCHI_IOSTREAM outputstr, logstr, prbstr, instr;
INCHI_IOSTREAM *pout=&outputstr, *plog = &logstr, *pprb = &prbstr, *inp_file = &instr;
#ifdef TARGET_EXE_STANDALONE
char ik_string[256]; /*^^^ Resulting InChIKey string */
int ik_ret=0; /*^^^ InChIKey-calc result code */
int xhash1, xhash2;
char szXtra1[65], szXtra2[65];
int inchi_ios_type = INCHI_IOSTREAM_STRING;
#else
int inchi_ios_type = INCHI_IOSTREAM_FILE;
#endif
/* internal tests --- */
#ifndef TEST_FPTRS
STRUCT_FPTRS *pStructPtrs = NULL;
#else
STRUCT_FPTRS struct_fptrs, *pStructPtrs =&struct_fptrs; /* INCHI_LIB debug only */
#endif
#if ( defined(REPEAT_ALL) && REPEAT_ALL > 0 )
int num_repeat = REPEAT_ALL;
#endif
#if ( TRACE_MEMORY_LEAKS == 1 )
_CrtSetDbgFlag(_CRTDBG_CHECK_ALWAYS_DF | _CRTDBG_LEAK_CHECK_DF | _CRTDBG_ALLOC_MEM_DF);
/* for execution outside the VC++ debugger uncomment one of the following two */
/*#define MY_REPORT_FILE _CRTDBG_FILE_STDERR */
/*#define MY_REPORT_FILE _CRTDBG_FILE_STDOUT */
#ifdef MY_REPORT_FILE
_CrtSetReportMode( _CRT_WARN, _CRTDBG_MODE_FILE );
_CrtSetReportFile( _CRT_WARN, MY_REPORT_FILE );
_CrtSetReportMode( _CRT_ERROR, _CRTDBG_MODE_FILE );
_CrtSetReportFile( _CRT_ERROR, MY_REPORT_FILE );
_CrtSetReportMode( _CRT_ASSERT, _CRTDBG_MODE_FILE );
_CrtSetReportFile( _CRT_ASSERT, MY_REPORT_FILE );
#else
_CrtSetReportMode(_CRT_WARN | _CRT_ERROR, _CRTDBG_MODE_DEBUG);
#endif
/* turn on floating point exceptions */
{
/* Get the default control word. */
int cw = _controlfp( 0,0 );
/* Set the exception masks OFF, turn exceptions on. */
/*cw &=~(EM_OVERFLOW|EM_UNDERFLOW|EM_INEXACT|EM_ZERODIVIDE|EM_DENORMAL);*/
cw &=~(EM_OVERFLOW|EM_UNDERFLOW|EM_ZERODIVIDE|EM_DENORMAL);
/* Set the control word. */
_controlfp( cw, MCW_EM );
}
#endif
#if ( defined(REPEAT_ALL) && REPEAT_ALL > 0 )
repeat:
inchi_ios_close(inp_file);
inchi_ios_close(pout);
inchi_ios_close(plog);
inchi_ios_close(pprb);
pStr = NULL;
#endif
/* --- internal tests */
sd->bUserQuit = 0;
#if ( defined( _WIN32 ) && defined( _CONSOLE ) && !defined( COMPILE_ANSI_ONLY ) )
if ( SetConsoleCtrlHandler( MyHandlerRoutine, 1 ) )
ConsoleQuit = WasInterrupted;
#endif
num_inp = 0;
num_err = 0;
num_output = 0;
inchi_ios_init(inp_file, INCHI_IOSTREAM_FILE, NULL);
inchi_ios_init(pout, inchi_ios_type, NULL);
inchi_ios_init(plog, inchi_ios_type, stdout);
inchi_ios_init(pprb, inchi_ios_type, NULL);
if ( argc == 1 || argc==2 && ( argv[1][0]==INCHI_OPTION_PREFX ) &&
(!strcmp(argv[1]+1, "?") || !stricmp(argv[1]+1, "help") ) )
{
HelpCommandLineParms(plog);
inchi_ios_flush(plog);
return 0;
}
/* original input structure */
memset( orig_inp_data , 0, sizeof( *orig_inp_data ) );
memset( prep_inp_data , 0, 2*sizeof( *prep_inp_data ) );
memset( pINChI, 0, sizeof(pINChI ) );
memset( pINChI_Aux, 0, sizeof(pINChI_Aux) );
memset( szSdfDataValue , 0, sizeof( szSdfDataValue ) );
plog->f = stderr;
if ( 0 > ReadCommandLineParms( argc, (const char **)argv, ip, szSdfDataValue, &ulDisplTime, bReleaseVersion, plog) )
/* explicitly cast to (const char **) to avoid a warning about "incompatible pointer type":*/
{
goto exit_function;
}
if ( !OpenFiles( &(inp_file->f), &(pout->f), &(plog->f), &(pprb->f), ip ) )
{
goto exit_function;
}
if ( ip->bNoStructLabels )
{
ip->pSdfLabel = NULL;
ip->pSdfValue = NULL;
}
else if ( ip->nInputType == INPUT_INCHI_XML || ip->nInputType == INPUT_INCHI_PLAIN ||
ip->nInputType == INPUT_CMLFILE || ip->nInputType == INPUT_INCHI )
{
/* the input may contain both the header and the label of the structure */
if ( !ip->pSdfLabel )
ip->pSdfLabel = ip->szSdfDataHeader;
if ( !ip->pSdfValue )
ip->pSdfValue = szSdfDataValue;
}
inchi_ios_eprint( plog, "The command line used:\n\"");
for(k=0; k<argc-1; k++)
inchi_ios_eprint( plog, "%-s ",argv[k]);
inchi_ios_eprint( plog, "%-s\"\n", argv[argc-1]);
PrintInputParms(plog,ip);
inchi_ios_flush2(plog, stderr);
if ( !( pStr = (char*) inchi_malloc(nStrLen) ) )
{
inchi_ios_eprint( plog, "Cannot allocate output buffer. Terminating\n");
inchi_ios_flush2(plog, stderr);
goto exit_function;
}
pStr[0] = '\0';
#if ( READ_INCHI_STRING == 1 )
if ( ip->nInputType == INPUT_INCHI ) {
memset( sd, 0, sizeof(*sd) );
ReadWriteInChI( inp_file, pout, plog, ip, sd, NULL, NULL, NULL, 0, NULL);
inchi_ios_flush2(plog, stderr);
ulTotalProcessingTime = sd->ulStructTime;
num_inp = sd->fPtrStart;
num_err = sd->fPtrEnd;
goto exit_function;
}
#endif
ulTotalProcessingTime = 0;
if ( pStructPtrs )
{
memset ( pStructPtrs, 0, sizeof(pStructPtrs[0]) );
/* debug: set CML reading sequence
pStructPtrs->fptr = (INCHI_FPTR *)inchi_calloc(16, sizeof(INCHI_FPTR));
for ( i = 0; i < 15; i ++ )
pStructPtrs->fptr[i] = 15-i;
pStructPtrs->cur_fptr = 7;
pStructPtrs->len_fptr = 16;
pStructPtrs->max_fptr = 14;
*/
}
/**********************************************************************************************/
/* Main cycle : read input structures and create their INChI */
/**********************************************************************************************/
while ( !sd->bUserQuit && !bInterrupted )
{
if ( ip->last_struct_number && num_inp >= ip->last_struct_number )
{
nRet = _IS_EOF; /* simulate end of file */
goto exit_function;
}
/* read one structure from input and display optionally it */
nRet = GetOneStructure( sd, ip, szTitle, inp_file, plog, pout, pprb,
orig_inp_data, &num_inp, pStr, nStrLen, pStructPtrs );
inchi_ios_flush2(plog, stderr);
if ( pStructPtrs )
pStructPtrs->cur_fptr ++;
if ( sd->bUserQuit )
break;
switch ( nRet )
{
case _IS_FATAL:
num_err ++;
case _IS_EOF:
goto exit_function;
case _IS_ERROR:
num_err ++;
case _IS_SKIP:
continue;
}
/* create INChI for each connected component of the structure and optionally display them */
/* output INChI for the whole structure */
nRet1 = ProcessOneStructure( sd, ip, szTitle, pINChI, pINChI_Aux,
inp_file, plog, pout, pprb,
orig_inp_data, prep_inp_data,
num_inp, pStr, nStrLen,
0 /* save_opt_bits */);
inchi_ios_flush2(plog, stderr);
#ifdef TARGET_EXE_STANDALONE
/* correctly treat tabbed output with InChIKey */
if ( ip->bINChIOutputOptions & INCHI_OUT_TABBED_OUTPUT )
if ( ip->bCalcInChIHash != INCHIHASH_NONE )
if (pout->s.pStr)
if (pout->s.nUsedLength>0)
if (pout->s.pStr[pout->s.nUsedLength-1]=='\n')
/* replace LF with TAB */
pout->s.pStr[pout->s.nUsedLength-1] = '\t';
#endif
/* free INChI memory */
FreeAllINChIArrays( pINChI, pINChI_Aux, sd->num_components );
/* free structure data */
FreeOrigAtData( orig_inp_data );
FreeOrigAtData( prep_inp_data );
FreeOrigAtData( prep_inp_data+1 );
ulTotalProcessingTime += sd->ulStructTime;
nRet = inchi_max(nRet, nRet1);
switch ( nRet )
{
case _IS_FATAL:
num_err ++;
goto exit_function;
case _IS_ERROR:
num_err ++;
continue;
}
#ifdef TARGET_EXE_STANDALONE
if ( ip->bCalcInChIHash != INCHIHASH_NONE )
{
char *buf = NULL;
size_t slen = pout->s.nUsedLength;
extract_inchi_substring(&buf, pout->s.pStr, slen);
if (NULL==buf)
{
ik_ret = INCHIKEY_NOT_ENOUGH_MEMORY;
}
else
{
xhash1 = xhash2 = 0;
if ( ( ip->bCalcInChIHash == INCHIHASH_KEY_XTRA1 ) ||
( ip->bCalcInChIHash == INCHIHASH_KEY_XTRA1_XTRA2 ) )
xhash1 = 1;
if ( ( ip->bCalcInChIHash == INCHIHASH_KEY_XTRA2 ) ||
( ip->bCalcInChIHash == INCHIHASH_KEY_XTRA1_XTRA2 ) )
xhash2 = 1;
ik_ret = GetINCHIKeyFromINCHI(buf, xhash1, xhash2,
ik_string, szXtra1, szXtra2);
inchi_free(buf);
}
if (ik_ret==INCHIKEY_OK)
{
/* NB: correctly treat tabbed output with InChIKey & hash extensions */
char csep = '\n';
#ifdef TARGET_EXE_STANDALONE
if ( ip->bINChIOutputOptions & INCHI_OUT_TABBED_OUTPUT )
csep = '\t';
#endif
inchi_ios_print(pout, "InChIKey=%-s",ik_string);
if ( xhash1 )
inchi_ios_print(pout, "%cXHash1=%-s",csep,szXtra1);
if ( xhash2 )
inchi_ios_print(pout, "%cXHash2=%-s",csep,szXtra2);
inchi_ios_print(pout, "\n");
}
else
{
inchi_ios_print(plog, "Warning (Could not compute InChIKey: ", num_inp);
switch(ik_ret)
{
case INCHIKEY_UNKNOWN_ERROR:
inchi_ios_print(plog, "unresolved error)");
break;
case INCHIKEY_EMPTY_INPUT:
inchi_ios_print(plog, "got an empty string)");
break;
case INCHIKEY_INVALID_INCHI_PREFIX:
case INCHIKEY_INVALID_INCHI:
case INCHIKEY_INVALID_STD_INCHI:
inchi_ios_print(plog, "got non-InChI string)");
break;
case INCHIKEY_NOT_ENOUGH_MEMORY:
inchi_ios_print(plog, "not enough memory to treat the string)");
break;
default:inchi_ios_print(plog, "internal program error)");
break;
}
inchi_ios_print(plog, " structure #%-lu.\n", num_inp);
if ( ip->bINChIOutputOptions & INCHI_OUT_TABBED_OUTPUT )
inchi_ios_print(pout, "\n");
}
inchi_ios_flush(pout);
inchi_ios_flush2(plog, stderr);
}
else
inchi_ios_flush(pout);
#endif
/* --- debug only ---
if ( pStructPtrs->cur_fptr > 5 ) {
pStructPtrs->cur_fptr = 5;
}
*/
} /* end of main cycle - while ( !sd->bUserQuit && !bInterrupted ) */
exit_function:
if ( (ip->bINChIOutputOptions & INCHI_OUT_XML) && sd->bXmlStructStarted > 0 )
{
if ( !OutputINChIXmlStructEndTag( pout, pStr, nStrLen, 1 ) )
{
inchi_ios_eprint( plog, "Cannot create end xml tag for structure #%ld.%s%s%s%s Terminating.\n", num_inp, SDF_LBL_VAL(ip->pSdfLabel,ip->pSdfValue) );
inchi_ios_flush2(plog, stderr);
sd->bXmlStructStarted = -1; /* do not repeat same message */
}
}
if ( (ip->bINChIOutputOptions & INCHI_OUT_XML) && ip->bXmlStarted )
{
OutputINChIXmlRootEndTag( pout );
inchi_ios_flush(pout);
ip->bXmlStarted = 0;
}
/* avoid memory leaks in case of fatal error */
if ( pStructPtrs && pStructPtrs->fptr ) {
inchi_free( pStructPtrs->fptr );
}
/* free INChI memory */
FreeAllINChIArrays( pINChI, pINChI_Aux, sd->num_components );
/* free structure data */
FreeOrigAtData( orig_inp_data );
FreeOrigAtData( prep_inp_data );
FreeOrigAtData( prep_inp_data+1 );
#if ( ADD_CMLPP == 1 )
/* BILLY 8/6/04 */
/* free CML memory */
FreeCml ();
FreeCmlDoc( 1 );
#endif
/* close output(s) */
inchi_ios_close(inp_file);
inchi_ios_close(pout);
inchi_ios_close(pprb);
{
int hours, minutes, seconds, mseconds;
SplitTime( ulTotalProcessingTime, &hours, &minutes, &seconds, &mseconds );
inchi_ios_eprint( plog, "Finished processing %ld structure%s: %ld error%s, processing time %d:%02d:%02d.%02d\n",
num_inp, num_inp==1?"":"s",
num_err, num_err==1?"":"s",
hours, minutes, seconds,mseconds/10);
inchi_ios_flush2(plog, stderr);
}
inchi_ios_close(plog);
if ( pStr )
inchi_free( pStr );
/* frees */
for ( i = 0; i < MAX_NUM_PATHS; i ++ )
{
if ( ip->path[i] )
{
free( (void*) ip->path[i] ); /* cast deliberately discards 'const' qualifier */
ip->path[i] = NULL;
}
}
SetBitFree( );
/* internal tests --- */
#if ( defined(REPEAT_ALL) && REPEAT_ALL > 0 )
if ( num_repeat-- > 0 )
goto repeat;
#endif
/* --- internal tests */
#if ( bRELEASE_VERSION != 1 && defined(_DEBUG) )
if ( inp_file->f && inp_file->f != stdin )
{
user_quit("Press Enter to exit ?", ulDisplTime);
}
#endif
#if ( ( BUILD_WITH_AMI==1 ) && defined( _WIN32 ) && defined( _CONSOLE ) && !defined( COMPILE_ANSI_ONLY ) )
if ( bInterrupted )
return CTRL_STOP_EVENT;
#endif
return 0;
}