The base struct from which all potentials derive. More...

#include <CoMDTypes.h>

Data Fields
real_t	cutoff
	potential cutoff distance in Angstroms More...

real_t	mass
	mass of atoms in intenal units More...

real_t	lat
	lattice spacing (angs) of unit cell More...

char	latticeType [8]
	lattice type, e.g. More...

char	name [3]
	element name More...

int	atomicNo
	atomic number More...

int(*	force )(struct SimFlatSt *s)
	function pointer to force routine More...

void(*	print )(FILE file, struct BasePotentialSt pot)

void(*	destroy )(struct BasePotentialSt **pot)
	destruction of the potential More...

Detailed Description

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.

Definition at line 28 of file CoMDTypes.h.

Field Documentation

int BasePotentialSt::atomicNo

atomic number

Definition at line 35 of file CoMDTypes.h.

real_t BasePotentialSt::cutoff

potential cutoff distance in Angstroms

Definition at line 30 of file CoMDTypes.h.

void(* BasePotentialSt::destroy)(struct BasePotentialSt **pot)

destruction of the potential

Definition at line 38 of file CoMDTypes.h.

int(* BasePotentialSt::force)(struct SimFlatSt *s)

function pointer to force routine

Definition at line 36 of file CoMDTypes.h.

real_t BasePotentialSt::lat

lattice spacing (angs) of unit cell

Definition at line 32 of file CoMDTypes.h.

char BasePotentialSt::latticeType[8]

lattice type, e.g.

FCC, BCC, etc.

Definition at line 33 of file CoMDTypes.h.

real_t BasePotentialSt::mass

mass of atoms in intenal units

Definition at line 31 of file CoMDTypes.h.

char BasePotentialSt::name[3]

element name

Definition at line 34 of file CoMDTypes.h.

void(* BasePotentialSt::print)(FILE *file, struct BasePotentialSt *pot)

Definition at line 37 of file CoMDTypes.h.

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

CoMDTypes.h

Data Fields

Detailed Description

Field Documentation