CoMDTypes.h File Reference

CoMD data structures. More...

#include <stdio.h>
#include "mytype.h"
#include "haloExchange.h"
#include "linkCells.h"
#include "decomposition.h"
#include "initAtoms.h"

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Data Structures
struct	BasePotentialSt
	The base struct from which all potentials derive. More...
struct	SpeciesDataSt
	species data: chosen to match the data found in the setfl/funcfl files More...
struct	ValidateSt
	Simple struct to store the initial energy and number of atoms. More...
struct	SimFlatSt
	The fundamental simulation data structure with MAXATOMS in every link cell. More...

Typedefs
typedef struct BasePotentialSt	BasePotential
	The base struct from which all potentials derive. More...
typedef struct SpeciesDataSt	SpeciesData
	species data: chosen to match the data found in the setfl/funcfl files More...
typedef struct ValidateSt	Validate
	Simple struct to store the initial energy and number of atoms. More...
typedef struct SimFlatSt	SimFlat
	The fundamental simulation data structure with MAXATOMS in every link cell. More...

Detailed Description

CoMD data structures.

Definition in file CoMDTypes.h.

Typedef Documentation

typedef struct BasePotentialSt BasePotential

The base struct from which all potentials derive.

Think of this as an abstract base class.

CoMD uses the following units:

• distance is in Angstroms
• energy is in eV
• time is in fs
• force in in eV/Angstrom

The choice of distance, energy, and time units means that the unit of mass is eV*fs^2/Angstrom^2. Hence, we must convert masses that are input in AMU (atomic mass units) into internal mass units.

typedef struct SimFlatSt SimFlat

The fundamental simulation data structure with MAXATOMS in every link cell.

typedef struct SpeciesDataSt SpeciesData

species data: chosen to match the data found in the setfl/funcfl files

typedef struct ValidateSt Validate

Simple struct to store the initial energy and number of atoms.

Used to check energy conservation and atom conservation.