atom_labels.c File Reference

provides a way to map atom labels to their charges. More...

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include "atom_labels.h"

Defines
#define	_BSD_SOURCE   1
#define	kMaxNoOfAtomTypes   200
Functions
static void	setupLabelList (char **labelList)
int	get_charge_int_from_atom_label (const char *atomLabel)
int	get_atom_label_from_charge_int (int charge, char *atomLabelString, size_t bufferSize)

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Detailed Description

provides a way to map atom labels to their charges.

The main procedure provided by this file is get_charge_int_from_atom_label().

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Define Documentation

#define _BSD_SOURCE   1

#define kMaxNoOfAtomTypes   200

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Function Documentation

int get_atom_label_from_charge_int	(	int	charge,
		char *	atomLabelString,
		size_t	bufferSize
	)

int get_charge_int_from_atom_label

(

const char *

atomLabel

)

static void setupLabelList

(

char **

labelList

)

[static]

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