runichi4.c File Reference

#include <stdlib.h>
#include <string.h>
#include <stdarg.h>
#include <errno.h>
#include <limits.h>
#include <math.h>
#include <ctype.h>
#include "mode.h"
#include "ichimain.h"
#include "ichi_io.h"
#include "mol_fmt.h"
#include "ichicant.h"
#include "inchi_api.h"
#include "readinch.h"
#include "inchi_gui.h"
#include "bcf_s.h"

Include dependency graph for runichi4.c:

Functions
int	GetProcessingWarningsOneInChI (INChI *pINChI, INP_ATOM_DATA *inp_norm_data, char *pStrErrStruct, int bNoWarnings)
int	SortAndPrintINChI (CANON_GLOBALS *pCG, INCHI_IOSTREAM *out_file, INCHI_IOS_STRING *strbuf, INCHI_IOSTREAM *log_file, INPUT_PARMS *ip, ORIG_ATOM_DATA *orig_inp_data, ORIG_ATOM_DATA *prep_inp_data, COMP_ATOM_DATA composite_norm_data[INCHI_NUM][TAUT_NUM+1], ORIG_STRUCT *pOrigStruct, int num_components[INCHI_NUM], int num_non_taut[INCHI_NUM], int num_taut[INCHI_NUM], INCHI_MODE bTautFlags[INCHI_NUM], INCHI_MODE bTautFlagsDone[INCHI_NUM], NORM_CANON_FLAGS *pncFlags, long num_inp, PINChI2 *pINChI[INCHI_NUM], PINChI_Aux2 *pINChI_Aux[INCHI_NUM], int *pSortPrintINChIFlags, unsigned char save_opt_bits)
void	winchi_calc_inchikey (int ret, int *ikflag, INPUT_PARMS *ip, INCHI_IOSTREAM *out_file, INCHI_IOSTREAM *log_file)
int	DisplayTheWholeStructure (struct tagCANON_GLOBALS *pCG, struct tagINCHI_CLOCK *ic, STRUCT_DATA *sd, INPUT_PARMS *ip, char *szTitle, INCHI_IOSTREAM *inp_file, INCHI_IOSTREAM *log_file, ORIG_ATOM_DATA *orig_inp_data, long num_inp, int iINChI, int bShowStruct, int bINCHI_LIB_Flag)
int	DisplayStructure (struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_at, OAD_Polymer *polymer, int num_removed_H, int bAdd_DT_to_num_H, int nNumRemovedProtons, NUM_H *nNumRemovedProtonsIsotopic, int bIsotopic, int j, INChI **cur_INChI, INChI_Aux **cur_INChI_Aux, int bAbcNumbers, DRAW_PARMS *dp, INCHI_MODE nMode, char *szTitle)
void	SplitTime (unsigned long ulTotalTime, int *hours, int *minutes, int *seconds, int *mseconds)
int	bIsStructChiral (PINChI2 *pINChI2[INCHI_NUM], int num_components[])
void	FreeAllINChIArrays (PINChI2 *pINChI[INCHI_NUM], PINChI_Aux2 *pINChI_Aux[INCHI_NUM], int num_components[INCHI_NUM])
void	FreeINChIArrays (PINChI2 *pINChI, PINChI_Aux2 *pINChI_Aux, int num_components)
int	TreatErrorsInCreateOneComponentINChI (STRUCT_DATA *sd, INPUT_PARMS *ip, ORIG_ATOM_DATA *orig_inp_data, int i, long num_inp, INCHI_IOSTREAM *inp_file, INCHI_IOSTREAM *log_file, INCHI_IOSTREAM *out_file, INCHI_IOSTREAM *prb_file)
int	TreatCreateINChIWarning (STRUCT_DATA *sd, INPUT_PARMS *ip, ORIG_ATOM_DATA *orig_inp_data, long num_inp, INCHI_IOSTREAM *inp_file, INCHI_IOSTREAM *log_file, INCHI_IOSTREAM *out_file, INCHI_IOSTREAM *prb_file)
int	GetProcessingWarningsOneComponentInChI (INChI *cur_INChI[], INP_ATOM_DATA **inp_norm_data, STRUCT_DATA *sd, int bNoWarnings)

Function Documentation

bIsStructChiral()

int bIsStructChiral	(	PINChI2 *	pINChI2[INCHI_NUM],
		int	num_components[]
	)

Here is the caller graph for this function:

DisplayStructure()

int DisplayStructure	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_at,
		OAD_Polymer *	polymer,
		int	num_removed_H,
		int	bAdd_DT_to_num_H,
		int	nNumRemovedProtons,
		NUM_H *	nNumRemovedProtonsIsotopic,
		int	bIsotopic,
		int	j,
		INChI **	cur_INChI,
		INChI_Aux **	cur_INChI_Aux,
		int	bAbcNumbers,
		DRAW_PARMS *	dp,
		INCHI_MODE	nMode,
		char *	szTitle
	)

Here is the caller graph for this function:

DisplayTheWholeStructure()

int DisplayTheWholeStructure	(	struct tagCANON_GLOBALS *	pCG,
		struct tagINCHI_CLOCK *	ic,
		STRUCT_DATA *	sd,
		INPUT_PARMS *	ip,
		char *	szTitle,
		INCHI_IOSTREAM *	inp_file,
		INCHI_IOSTREAM *	log_file,
		ORIG_ATOM_DATA *	orig_inp_data,
		long	num_inp,
		int	iINChI,
		int	bShowStruct,
		int	bINCHI_LIB_Flag
	)

Here is the caller graph for this function:

FreeAllINChIArrays()

void FreeAllINChIArrays	(	PINChI2 *	pINChI[INCHI_NUM],
		PINChI_Aux2 *	pINChI_Aux[INCHI_NUM],
		int	num_components[INCHI_NUM]
	)

Here is the call graph for this function:

FreeINChIArrays()

void FreeINChIArrays	(	PINChI2 *	pINChI,
		PINChI_Aux2 *	pINChI_Aux,
		int	num_components
	)

Here is the call graph for this function:

Here is the caller graph for this function:

GetProcessingWarningsOneComponentInChI()

int GetProcessingWarningsOneComponentInChI	(	INChI *	cur_INChI[],
		INP_ATOM_DATA **	inp_norm_data,
		STRUCT_DATA *	sd,
		int	bNoWarnings
	)

Here is the call graph for this function:

Here is the caller graph for this function:

GetProcessingWarningsOneInChI()

int GetProcessingWarningsOneInChI	(	INChI *	pINChI,
		INP_ATOM_DATA *	inp_norm_data,
		char *	pStrErrStruct,
		int	bNoWarnings
	)

Here is the caller graph for this function:

SortAndPrintINChI()

int SortAndPrintINChI	(	CANON_GLOBALS *	pCG,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOS_STRING *	strbuf,
		INCHI_IOSTREAM *	log_file,
		INPUT_PARMS *	ip,
		ORIG_ATOM_DATA *	orig_inp_data,
		ORIG_ATOM_DATA *	prep_inp_data,
		COMP_ATOM_DATA	composite_norm_data[INCHI_NUM][TAUT_NUM+1],
		ORIG_STRUCT *	pOrigStruct,
		int	num_components[INCHI_NUM],
		int	num_non_taut[INCHI_NUM],
		int	num_taut[INCHI_NUM],
		INCHI_MODE	bTautFlags[INCHI_NUM],
		INCHI_MODE	bTautFlagsDone[INCHI_NUM],
		NORM_CANON_FLAGS *	pncFlags,
		long	num_inp,
		PINChI2 *	pINChI[INCHI_NUM],
		PINChI_Aux2 *	pINChI_Aux[INCHI_NUM],
		int *	pSortPrintINChIFlags,
		unsigned char	save_opt_bits
	)

Here is the call graph for this function:

Here is the caller graph for this function:

SplitTime()

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

TreatCreateINChIWarning()

int TreatCreateINChIWarning	(	STRUCT_DATA *	sd,
		INPUT_PARMS *	ip,
		ORIG_ATOM_DATA *	orig_inp_data,
		long	num_inp,
		INCHI_IOSTREAM *	inp_file,
		INCHI_IOSTREAM *	log_file,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOSTREAM *	prb_file
	)

Here is the call graph for this function:

Here is the caller graph for this function:

TreatErrorsInCreateOneComponentINChI()

int TreatErrorsInCreateOneComponentINChI	(	STRUCT_DATA *	sd,
		INPUT_PARMS *	ip,
		ORIG_ATOM_DATA *	orig_inp_data,
		int	i,
		long	num_inp,
		INCHI_IOSTREAM *	inp_file,
		INCHI_IOSTREAM *	log_file,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOSTREAM *	prb_file
	)

Here is the call graph for this function:

Here is the caller graph for this function:

winchi_calc_inchikey()

void winchi_calc_inchikey	(	int	ret,
		int *	ikflag,
		INPUT_PARMS *	ip,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOSTREAM *	log_file
	)

Here is the call graph for this function:

Here is the caller graph for this function: