lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7157 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-10-20 15:13:28 +00:00
parent 4322b98c8e
commit ac909b6e18
4 changed files with 33 additions and 33 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
src/ASPHERE/pair_line_lj.cpp
View File

@ -15,7 +15,7 @@
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "pair_line.h"
#include "pair_line_lj.h"
#include "atom.h"
#include "atom_vec_line.h"
#include "force.h"
@ -30,10 +30,10 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairLine::PairLine(LAMMPS *lmp) : Pair(lmp)
PairLineLJ::PairLineLJ(LAMMPS *lmp) : Pair(lmp)
{
avec = (AtomVecLine *) atom->style_match("line");
if (!avec) error->all(FLERR,"Pair line requires atom style line");
if (!avec) error->all(FLERR,"Pair line/lj requires atom style line");
dmax = nmax = 0;
discrete = NULL;
@ -44,7 +44,7 @@ PairLine::PairLine(LAMMPS *lmp) : Pair(lmp)
/* ---------------------------------------------------------------------- */
PairLine::~PairLine()
PairLineLJ::~PairLineLJ()
{
memory->sfree(discrete);
memory->destroy(dnum);
@ -66,7 +66,7 @@ PairLine::~PairLine()
/* ---------------------------------------------------------------------- */
void PairLine::compute(int eflag, int vflag)
void PairLineLJ::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
int ni,nj,npi,npj,ifirst,jfirst;
@ -307,7 +307,7 @@ void PairLine::compute(int eflag, int vflag)
allocate all arrays
------------------------------------------------------------------------- */
void PairLine::allocate()
void PairLineLJ::allocate()
{
allocated = 1;
int n = atom->ntypes;
@ -332,7 +332,7 @@ void PairLine::allocate()
global settings
------------------------------------------------------------------------- */
void PairLine::settings(int narg, char **arg)
void PairLineLJ::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR,"Illegal pair_style command");
@ -352,7 +352,7 @@ void PairLine::settings(int narg, char **arg)
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairLine::coeff(int narg, char **arg)
void PairLineLJ::coeff(int narg, char **arg)
{
if (narg < 4 || narg > 5)
error->all(FLERR,"Incorrect args for pair coefficients");
@ -386,7 +386,7 @@ void PairLine::coeff(int narg, char **arg)
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double PairLine::init_one(int i, int j)
double PairLineLJ::init_one(int i, int j)
{
if (setflag[i][j] == 0) {
epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
@ -415,7 +415,7 @@ double PairLine::init_one(int i, int j)
store new discrete particles in Discrete list
------------------------------------------------------------------------- */
void PairLine::discretize(int i, double sigma)
void PairLineLJ::discretize(int i, double sigma)
{
AtomVecLine::Bonus *bonus = avec->bonus;
double length = bonus[atom->line[i]].length;

12
src/ASPHERE/pair_line_lj.h
View File

@ -13,21 +13,21 @@
#ifdef PAIR_CLASS
PairStyle(line,PairLine)
PairStyle(line/lj,PairLineLJ)
#else
#ifndef LMP_PAIR_LINE_H
#define LMP_PAIR_LINE_H
#ifndef LMP_PAIR_LINE_LJ_H
#define LMP_PAIR_LINE_LJ_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLine : public Pair {
class PairLineLJ : public Pair {
public:
PairLine(class LAMMPS *);
~PairLine();
PairLineLJ(class LAMMPS *);
~PairLineLJ();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);

22
src/ASPHERE/pair_tri_lj.cpp
View File

@ -15,7 +15,7 @@
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "pair_tri.h"
#include "pair_tri_lj.h"
#include "math_extra.h"
#include "atom.h"
#include "atom_vec_tri.h"
@ -31,10 +31,10 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairTri::PairTri(LAMMPS *lmp) : Pair(lmp)
PairTriLJ::PairTriLJ(LAMMPS *lmp) : Pair(lmp)
{
avec = (AtomVecTri *) atom->style_match("tri");
if (!avec) error->all(FLERR,"Pair tri requires atom style tri");
if (!avec) error->all(FLERR,"Pair tri/lj requires atom style tri");
dmax = nmax = 0;
discrete = NULL;
@ -45,7 +45,7 @@ PairTri::PairTri(LAMMPS *lmp) : Pair(lmp)
/* ---------------------------------------------------------------------- */
PairTri::~PairTri()
PairTriLJ::~PairTriLJ()
{
memory->sfree(discrete);
memory->destroy(dnum);
@ -67,7 +67,7 @@ PairTri::~PairTri()
/* ---------------------------------------------------------------------- */
void PairTri::compute(int eflag, int vflag)
void PairTriLJ::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
int ni,nj,npi,npj,ifirst,jfirst;
@ -391,7 +391,7 @@ void PairTri::compute(int eflag, int vflag)
allocate all arrays
------------------------------------------------------------------------- */
void PairTri::allocate()
void PairTriLJ::allocate()
{
allocated = 1;
int n = atom->ntypes;
@ -416,7 +416,7 @@ void PairTri::allocate()
global settings
------------------------------------------------------------------------- */
void PairTri::settings(int narg, char **arg)
void PairTriLJ::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR,"Illegal pair_style command");
@ -436,7 +436,7 @@ void PairTri::settings(int narg, char **arg)
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairTri::coeff(int narg, char **arg)
void PairTriLJ::coeff(int narg, char **arg)
{
if (narg < 4 || narg > 5)
error->all(FLERR,"Incorrect args for pair coefficients");
@ -470,7 +470,7 @@ void PairTri::coeff(int narg, char **arg)
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double PairTri::init_one(int i, int j)
double PairTriLJ::init_one(int i, int j)
{
if (setflag[i][j] == 0) {
epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
@ -501,7 +501,7 @@ double PairTri::init_one(int i, int j)
store new discrete particles in Discrete list
------------------------------------------------------------------------- */
void PairTri::discretize(int i, double sigma,
void PairTriLJ::discretize(int i, double sigma,
double *c1, double *c2, double *c3)
{
double c1c2[3],c2c3[3],c1c3[3];
@ -579,7 +579,7 @@ void PairTri::discretize(int i, double sigma,
------------------------------------------------------------------------- */
/*
void PairTri::discretize(int i, double sigma,
void PairTriLJ::discretize(int i, double sigma,
double *c1, double *c2, double *c3)
{
double centroid[3],dc1[3],dc2[3],dc3[3];

12
src/ASPHERE/pair_tri_lj.h
View File

@ -13,21 +13,21 @@
#ifdef PAIR_CLASS
PairStyle(tri,PairTri)
PairStyle(tri/lj,PairTriLJ)
#else
#ifndef LMP_PAIR_TRI_H
#define LMP_PAIR_TRI_H
#ifndef LMP_PAIR_TRI_LJ_H
#define LMP_PAIR_TRI_LJ_H
#include "pair.h"
namespace LAMMPS_NS {
class PairTri : public Pair {
class PairTriLJ : public Pair {
public:
PairTri(class LAMMPS *);
~PairTri();
PairTriLJ(class LAMMPS *);
~PairTriLJ();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);