mol_fmt2.c File Reference

#include <stdlib.h>
#include <ctype.h>
#include <string.h>
#include <math.h>
#include <float.h>
#include <limits.h>
#include "mode.h"
#include "mol_fmt.h"
#include "ichierr.h"
#include "util.h"
#include "ichi_io.h"
#include "bcf_s.h"

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Macros
#define	MIN_STDATA_X_COORD   0.0
#define	MAX_STDATA_X_COORD   256.0
#define	MIN_STDATA_Y_COORD   0.0
#define	MAX_STDATA_Y_COORD   256.0
#define	MIN_STDATA_Z_COORD   0.0
#define	MAX_STDATA_Z_COORD   256.0
#define	MAX_STDATA_AVE_BOND_LENGTH   20.0
#define	MIN_STDATA_AVE_BOND_LENGTH   10.0

Functions
int	MolfileStrnread (char *dest, char *source, int len, char **first_space)
	Read a string from a source buffer into a destination buffer.
int	MolfileReadField (void *data, int field_len, int data_type, char **line_ptr)
	Extract the 'data' in the MOL file field at given text position 'line_ptr'.
long	MolfileExtractStrucNum (MOL_FMT_HEADER_BLOCK *pHdr)
	Extract the MOL file number from the header name line like "Structure #22".
int	MolfileHasNoChemStruc (MOL_FMT_DATA *mfdata)
int	MolfileSaveCopy (INCHI_IOSTREAM *inp_file, long fPtrStart, long fPtrEnd, FILE *outfile, long num)
int	MolfileGetXYZDimAndNormFactors (MOL_FMT_DATA *mfdata, int find_norm_factors, double *x0, double *y0, double *z0, double *xmin, double *ymin, double *zmin, double *scaler, int *err, char *pStrErr)
MOL_FMT_DATA *	FreeMolfileData (MOL_FMT_DATA *mfdata)

Macro Definition Documentation

MAX_STDATA_AVE_BOND_LENGTH

#define MAX_STDATA_AVE_BOND_LENGTH   20.0

MAX_STDATA_X_COORD

#define MAX_STDATA_X_COORD   256.0

MAX_STDATA_Y_COORD

#define MAX_STDATA_Y_COORD   256.0

MAX_STDATA_Z_COORD

#define MAX_STDATA_Z_COORD   256.0

MIN_STDATA_AVE_BOND_LENGTH

#define MIN_STDATA_AVE_BOND_LENGTH   10.0

MIN_STDATA_X_COORD

#define MIN_STDATA_X_COORD   0.0

MIN_STDATA_Y_COORD

#define MIN_STDATA_Y_COORD   0.0

MIN_STDATA_Z_COORD

#define MIN_STDATA_Z_COORD   0.0

Function Documentation

FreeMolfileData()

MOL_FMT_DATA * FreeMolfileData

(

MOL_FMT_DATA *

mfdata

)

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MolfileExtractStrucNum()

long MolfileExtractStrucNum

(

MOL_FMT_HEADER_BLOCK *

pHdr

)

Extract the MOL file number from the header name line like "Structure #22".

Parameters

pHdr	Pointer to the header block.

Returns

The structure number.

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MolfileGetXYZDimAndNormFactors()

int MolfileGetXYZDimAndNormFactors	(	MOL_FMT_DATA *	mfdata,
		int	find_norm_factors,
		double *	x0,
		double *	y0,
		double *	z0,
		double *	xmin,
		double *	ymin,
		double *	zmin,
		double *	scaler,
		int *	err,
		char *	pStrErr
	)

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MolfileHasNoChemStruc()

int MolfileHasNoChemStruc

(

MOL_FMT_DATA *

mfdata

)

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MolfileReadField()

int MolfileReadField	(	void *	data,
		int	field_len,
		int	data_type,
		char **	line_ptr
	)

Extract the 'data' in the MOL file field at given text position 'line_ptr'.

Parameters

data	Pointer to the destination buffer.
field_len	Length of the field to read. For MOL_FMT_STRING_DATA does not include trailing zero, that is actual length of the string pointed by 'data' should be at least field_len+1 bytes. For numerical data 'field_len' is length of input data field For numerical integral data field_len <= 0 means read up to first non-numeric character as strtod() does ("free format")
data_type	Type of the data to read. E.g. MOL_FMT_STRING_DATA, MOL_FMT_CHAR_INT_DATA, etc.
line_ptr	Pointer to a variable that will receive the address of the next line.

Returns

for MOL_FMT_STRING_DATA: number of bytes excluding trailing zero for all others: 1=success; 0 = empty; -1 = error

on exit *line_ptr points to the next byte after the last entered

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MolfileSaveCopy()

int MolfileSaveCopy	(	INCHI_IOSTREAM *	inp_file,
		long	fPtrStart,
		long	fPtrEnd,
		FILE *	outfile,
		long	num
	)

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MolfileStrnread()

int MolfileStrnread	(	char *	dest,
		char *	source,
		int	len,
		char **	first_space
	)

Read a string from a source buffer into a destination buffer.

Parameters

dest	Pointer to the destination buffer.
source	Pointer to the source buffer.
len	Length of the string to read.
first_space	Pointer to a variable that will receive the address of the first space character in the source buffer.

Returns

number of actually processed bytes excluding zero terminator.

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