source/utilities_basic/atom_labels.h File Reference

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

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Functions

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().

Author:
: Elias Rudberg responsible

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  ) 

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