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 888 of file global.h.

Field Documentation

fragments

int* fragments

Fragments list

Definition at line 893 of file global.h.

id

int id

Molecule id number

Definition at line 890 of file global.h.

md

int md

MD step

Definition at line 891 of file global.h.

multiplicity

int multiplicity

Multiplicity

Definition at line 892 of file global.h.

natoms

int natoms

Number of atoms

Definition at line 894 of file global.h.

nspec

int nspec

Number of chemical species

Definition at line 895 of file global.h.

species

int* species

Number of atom by species

Definition at line 896 of file global.h.

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

• global.h