molecule Struct Reference

#include <global.h>

Data Fields
int	id
int	md
int	multiplicity
int *	fragments
int	natoms
int	nspec
int *	species

Detailed Description

Definition at line 810 of file global.h.

Field Documentation

fragments

int* fragments

Fragments list

Definition at line 815 of file global.h.

id

int id

Molecule id number

Definition at line 812 of file global.h.

md

int md

MD step

Definition at line 813 of file global.h.

multiplicity

int multiplicity

Multiplicity

Definition at line 814 of file global.h.

natoms

int natoms

Number of atoms

Definition at line 816 of file global.h.

nspec

int nspec

Number of chemical species

Definition at line 817 of file global.h.

species

int* species

Number of atom by species

Definition at line 818 of file global.h.

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The documentation for this struct was generated from the following file:

• global.h