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)


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().


Define Documentation

#define _BSD_SOURCE   1

#define kMaxNoOfAtomTypes   200


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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