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move inchi-1 specific functions out of library
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@giallu
giallu committed Sep 19, 2024
1 parent 6b1467d commit 3031bf4
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Showing 6 changed files with 278 additions and 308 deletions.
2 changes: 0 additions & 2 deletions INCHI-1-SRC/INCHI_BASE/src/ichimain.h
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Original file line number Diff line number Diff line change
Expand Up @@ -586,8 +586,6 @@ void EditINCHI_HidePolymerZz( INCHI_IOSTREAM *out, int n_pzz, int n_zy );

/* MISCELLANEOUS */


void SplitTime( unsigned long ulTotalTime, int *hours, int *minutes, int *seconds, int *mseconds );
void set_line_separators( int bINChIOutputOptions, char **pLF, char **pTAB );
void save_command_line( int argc, char *argv[], INCHI_IOSTREAM *plog );
void emit_empty_inchi( INPUT_PARMS *ip, long num_inp,
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257 changes: 0 additions & 257 deletions INCHI-1-SRC/INCHI_BASE/src/ichiparm.c
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Original file line number Diff line number Diff line change
Expand Up @@ -83,8 +83,6 @@
REQ_MODE_SB_IGN_ALL_UU | REQ_MODE_SC_IGN_ALL_UU)


int DetectInputINChIFileType(FILE** inp_file, INPUT_PARMS* ip, const char* fmode);

int set_common_options_by_parg(const char* pArg,
int developer_options,
INPUT_PARMS* ip,
Expand Down Expand Up @@ -2872,258 +2870,3 @@ void HelpCommandLineParms(INCHI_IOSTREAM* f)

#endif
}

#define fprintf2 inchi_fprintf

#ifndef TARGET_API_LIB
/****************************************************************************/
int OpenFiles(FILE** inp_file,
FILE** out_file,
FILE** log_file,
FILE** prb_file,
INPUT_PARMS* ip)
{
/*
-- 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 Labs)
*/

/* Logfile (open as early as possible) */
if (!ip->path[2] || !ip->path[2][0])
{
fprintf2(stderr, "%s %-s\n%-s Build (%-s%-s) of %s %s %-s\n\n",
APP_DESCRIPTION, INCHI_SRC_REV,
INCHI_BUILD_PLATFORM, INCHI_BUILD_COMPILER, INCHI_BUILD_DEBUG, __DATE__, __TIME__,
RELEASE_IS_FINAL ? "" : " *** pre-release, for evaluation only ***");
fprintf2(stderr, "Log file not specified. Using standard error output.\n");
*log_file = stderr;
}
else if (!(*log_file = fopen(ip->path[2], "w")))
{
fprintf2(stderr, "%s %-s\n%-s Build (%-s%-s) of %s %s%-s\n\n",
APP_DESCRIPTION, INCHI_SRC_REV,
INCHI_BUILD_PLATFORM, INCHI_BUILD_COMPILER, INCHI_BUILD_DEBUG, __DATE__, __TIME__,
RELEASE_IS_FINAL ? "" : " *** pre-release, for evaluation only ***");
fprintf2(stderr, "Cannot open log file '%s'. Using standard error output.\n", ip->path[2]);
*log_file = stderr;
}
else
{
fprintf2(*log_file, "%s %-s\n%-s Build (%-s%-s) of %s %s%-s\n\n",
APP_DESCRIPTION, INCHI_SRC_REV,
INCHI_BUILD_PLATFORM, INCHI_BUILD_COMPILER, INCHI_BUILD_DEBUG, __DATE__, __TIME__,
RELEASE_IS_FINAL ? "" : " *** pre-release, for evaluation only ***");
fprintf2(*log_file, "Opened log file '%s'\n", ip->path[2]);
}

/* Input file */
if ((ip->nInputType == INPUT_MOLFILE || ip->nInputType == INPUT_SDFILE ||
ip->nInputType == INPUT_INCHI || ip->nInputType == INPUT_INCHI_PLAIN)
&&
ip->num_paths > 0)
{
const char* fmode = NULL;

#if ( defined(_MSC_VER)&&defined(_WIN32) || defined(__BORLANDC__)&&defined(__WIN32__) || defined(__GNUC__)&&defined(__MINGW32__)&&defined(_WIN32) )
/* compilers that definitely allow fopen "rb" (binary read) mode */
fmode = "rb";
if (!ip->path[0] || !ip->path[0][0] || !(*inp_file = fopen(ip->path[0], "rb")))
{
fprintf2(*log_file, "Cannot open input file '%s'. Terminating.\n", ip->path[0] ? ip->path[0] : "<No name>");
goto exit_function;
}
else
{
fprintf2(*log_file, "Opened input file '%s'\n", ip->path[0]);
}

#else

if (!ip->path[0] || !ip->path[0][0] || !(*inp_file = fopen(ip->path[0], "r")))
{
fprintf2(*log_file, "Cannot open input file '%s'. Terminating.\n", ip->path[0] ? ip->path[0] : "<No Name>");
goto exit_function;
}
else
{
fprintf2(*log_file, "Opened input file '%s'\n", ip->path[0]);
}
fmode = "r";
#endif /* ( defined(_MSC_VER)&&defined(_WIN32) || defined(__BORLANDC__)&&defined(__WIN32__) || defined(__GNUC__)&&defined(__MINGW32__)&&defined(_WIN32) ) */

DetectInputINChIFileType(inp_file, ip, fmode);
}

else if ((ip->nInputType != INPUT_MOLFILE &&
ip->nInputType != INPUT_SDFILE &&
ip->nInputType != INPUT_INCHI &&
/* post-1.02b */
ip->nInputType != INPUT_INCHI_PLAIN))
{
fprintf2(*log_file, "Input file type not specified. Terminating.\n");
goto exit_function;
}
else
{
fprintf2(*log_file, "Input file not specified. Using standard input.\n");
*inp_file = stdin;
}

/* Output file */
if (!ip->path[1] || !ip->path[1][0])
{
fprintf2(*log_file, "Output file not specified. Using standard output.\n");
*out_file = stdout;
}
else
{
if (!(*out_file = fopen(ip->path[1], "w")))
{
fprintf2(*log_file, "Cannot open output file '%s'. Terminating.\n", ip->path[1]);
goto exit_function;
}
else
{
fprintf2(*log_file, "Opened output file '%s'\n", ip->path[1]);
if ((ip->bINChIOutputOptions & (INCHI_OUT_PLAIN_TEXT)) &&
*inp_file != stdin &&
!(ip->bINChIOutputOptions & INCHI_OUT_SDFILE_ONLY) &&
!ip->bNoStructLabels &&
!(ip->bINChIOutputOptions & INCHI_OUT_TABBED_OUTPUT))
{
PrintFileName("* Input_File: \"%s\"\n", *out_file, ip->path[0]);
}
}
}

/* Problem file */
if (ip->path[3] && ip->path[3][0])
{
const char* fmode = "w";

#if ( defined(_MSC_VER)&&defined(_WIN32) || defined(__BORLANDC__)&&defined(__WIN32__) || defined(__GNUC__)&&defined(__MINGW32__)&&defined(_WIN32) )
fmode = "wb";
#endif

if (!(*prb_file = fopen(ip->path[3], fmode)))
{
fprintf2(*log_file, "Cannot open problem file '%s'. Terminating.\n", ip->path[3]);
goto exit_function;
}
else
{
fprintf2(*log_file, "Opened problem file '%s'\n", ip->path[3]);
}
}

/* Success */
return 1;

exit_function:

/* Failed */
return 0;
}


#define NUM_VERSIONS 7
#define LEN_VERSIONS 64


static int bMatchOnePrefix(int len, char* str, int lenPrefix[],
char strPrefix[][LEN_VERSIONS], int numPrefix);


/****************************************************************************/
static int bMatchOnePrefix(int len, char* str,
int lenPrefix[],
char strPrefix[][LEN_VERSIONS],
int numPrefix)
{
int i;
for (i = 0; i < numPrefix; i++)
{
if (len >= lenPrefix[i] &&
!memcmp(str, strPrefix[i], lenPrefix[i]))
{
return 1;
}
}

return 0;
}

/****************************************************************************/
int DetectInputINChIFileType(FILE** inp_file,
INPUT_PARMS* ip,
const char* fmode)
{
char szLine[256], ret = 0;
static char szPlnVersion[NUM_VERSIONS][LEN_VERSIONS]; /* = "INChI:1.1Beta/";*/
static int lenPlnVersion[NUM_VERSIONS];
static char szPlnAuxVer[NUM_VERSIONS][LEN_VERSIONS]; /* = "AuxInfo:1.1Beta/";*/
static int lenPlnAuxVer[NUM_VERSIONS];
static int bInitialized = 0;
int bINChI_plain = 0, len, i;


if (ip->nInputType == INPUT_INCHI_PLAIN || ip->nInputType == INPUT_INCHI)
{
return 1;
}

if (!bInitialized)
{
lenPlnVersion[0] = sprintf(szPlnVersion[0], "%s=%s/", INCHI_NAME, INCHI_VERSION);
lenPlnVersion[1] = sprintf(szPlnVersion[1], "INChI=1.12Beta/");
lenPlnVersion[2] = sprintf(szPlnVersion[2], "INChI=1.0RC/");
lenPlnVersion[3] = sprintf(szPlnVersion[3], "InChI=1.0RC/");
lenPlnVersion[4] = sprintf(szPlnVersion[4], "InChI=1/");
lenPlnVersion[5] = sprintf(szPlnVersion[5], "MoChI=1a/");
lenPlnVersion[6] = sprintf(szPlnVersion[6], "InChI=1S/");
lenPlnAuxVer[0] = sprintf(szPlnAuxVer[0], "AuxInfo=%s/", INCHI_VERSION);
lenPlnAuxVer[1] = sprintf(szPlnAuxVer[1], "AuxInfo=1.12Beta/");
lenPlnAuxVer[2] = sprintf(szPlnAuxVer[2], "AuxInfo=1.0RC/");
lenPlnAuxVer[3] = sprintf(szPlnAuxVer[3], "AuxInfo=1.0RC/");
lenPlnAuxVer[4] = sprintf(szPlnAuxVer[4], "AuxInfo=1/");
lenPlnAuxVer[5] = sprintf(szPlnAuxVer[5], "AuxInfo=1a/");
lenPlnAuxVer[6] = sprintf(szPlnAuxVer[6], "AuxInfo=1/");
#if ( FIX_DALKE_BUGS == 1 )
bInitialized = 1;
#endif
}

for (i = 0; i < 4; i++)
{
len = inchi_fgetsLfTab(szLine, sizeof(szLine) - 1, *inp_file);
if (len < 0)
{
break;
}
if (bMatchOnePrefix(len, szLine, lenPlnVersion, szPlnVersion, NUM_VERSIONS) ||
bMatchOnePrefix(len, szLine, lenPlnAuxVer, szPlnAuxVer, NUM_VERSIONS))
{
bINChI_plain++;
}
}

if (bINChI_plain >= 2)
{
ip->nInputType = INPUT_INCHI_PLAIN;
ret = 1;
}

fclose(*inp_file);
*inp_file = fopen(ip->path[0], fmode);

return ret;
}
#undef NUM_VERSIONS
#undef LEN_VERSIONS

#endif /* TARGET_API_LIB */
5 changes: 0 additions & 5 deletions INCHI-1-SRC/INCHI_BASE/src/inpdef.h
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Original file line number Diff line number Diff line change
Expand Up @@ -803,11 +803,6 @@ int DisplayInputStructure( char *szOutputString,
DRAW_PARMS *dp );
#endif


void PrintFileName( const char *fmt,
FILE *out_file,
const char *szFname );

void MySleep( unsigned long ms );

int ReconcileAllCmlBondParities( inp_ATOM *at,
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23 changes: 0 additions & 23 deletions INCHI-1-SRC/INCHI_BASE/src/runichi4.c
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Original file line number Diff line number Diff line change
Expand Up @@ -1239,32 +1239,9 @@ int DisplayStructure( struct tagCANON_GLOBALS *pCG,
return 0;
}




#endif /* }COMPILE_ANSI_ONLY */


#ifndef TARGET_API_LIB


/****************************************************************************/
void SplitTime( unsigned long ulTotalTime,
int *hours, int *minutes,
int *seconds, int *mseconds )
{

*mseconds = (int) ( ulTotalTime % 1000 );
ulTotalTime /= 1000;
*seconds = (int) ( ulTotalTime % 60 );
ulTotalTime /= 60;
*minutes = (int) ( ulTotalTime % 60 );
ulTotalTime /= 60;
*hours = (int) ( ulTotalTime );
}
#endif


/****************************************************************************
Check if structure is chiral
****************************************************************************/
Expand Down
20 changes: 0 additions & 20 deletions INCHI-1-SRC/INCHI_BASE/src/strutil.c
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Original file line number Diff line number Diff line change
Expand Up @@ -5508,23 +5508,3 @@ int FixAdjacentRadicals( int num_inp_atoms, inp_ATOM *at )
}

#endif

#ifdef COMPILE_ANSI_ONLY

#ifndef TARGET_API_LIB
/*
#include <stdio.h>
#include "inpdef.h"
*/

/****************************************************************************/
void PrintFileName( const char *fmt,
FILE *out_file,
/* INCHI_IOSTREAM *out_file, */
const char *szFname )
{
inchi_print_nodisplay( out_file, fmt, szFname );
}
#endif

#endif
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