lenjonesmat Class Reference

#include <lenjonesmat.h>

List of all members.

Public Member Functions

double compute_force (double r)
double equilib_distance ()
double first_derivative (double r)
 lenjonesmat (void)
void read (XFILE *in)
double second_derivative (double r)
 ~lenjonesmat (void)

Public Attributes

double eps
 constants of potential
double eqdist
 equilibrium distance between two atoms and for given constants of potential
double mindist
 minimum accaptable distance between atoms
double sig

Detailed Description

class lenjonesmat defines Lennard-Jones 6-12 interatomic potential

JK, 19.6.2005

Definition at line 16 of file lenjonesmat.h.

Constructor & Destructor Documentation

lenjonesmat ( void   ) 

Definition at line 8 of file lenjonesmat.cpp.

References eps, eqdist, mindist, and sig.

~lenjonesmat ( void   ) 

Definition at line 13 of file lenjonesmat.cpp.

Member Function Documentation

double compute_force ( double  r  ) 

function computes magnitude of interatomic force

Parameters:
r - distance between atoms

JK, 19.6.2005

Definition at line 34 of file lenjonesmat.cpp.

References eps, f, mindist, and sig.

double equilib_distance (  ) 

function returns equilibrium distance between two atoms for given constants of potential

JK, 19.6.2005

Definition at line 56 of file lenjonesmat.cpp.

References eqdist.

double first_derivative ( double  r  ) 

Definition at line 64 of file lenjonesmat.cpp.

References eps, f, mindist, and sig.

Referenced by mechmat::give_first_derivative().

void read ( XFILE *  in  ) 

Definition at line 18 of file lenjonesmat.cpp.

References eps, eqdist, sig, and xfscanf().

Referenced by mechmat::readmattype().

double second_derivative ( double  r  ) 

Definition at line 84 of file lenjonesmat.cpp.

References eps, f, mindist, and sig.

Referenced by mechmat::give_second_derivative().

Member Data Documentation

double eps

constants of potential

Definition at line 29 of file lenjonesmat.h.

Referenced by compute_force(), first_derivative(), lenjonesmat(), read(), and second_derivative().

double eqdist

equilibrium distance between two atoms and for given constants of potential

Definition at line 35 of file lenjonesmat.h.

Referenced by equilib_distance(), lenjonesmat(), and read().

double mindist

minimum accaptable distance between atoms

Definition at line 33 of file lenjonesmat.h.

Referenced by compute_force(), first_derivative(), lenjonesmat(), and second_derivative().

double sig

Definition at line 30 of file lenjonesmat.h.

Referenced by compute_force(), first_derivative(), lenjonesmat(), read(), and second_derivative().

The documentation for this class was generated from the following files:
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