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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10032 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-06 14:53:20 +00:00
parent af5a33fd16
commit b1e4e5593b
2 changed files with 72 additions and 67 deletions
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31
src/USER-MISC/pair_dipole_sf.cpp → src/USER-MISC/pair_lj_sf_dipole_sf.cpp Normal file → Executable file
View File

@ -17,7 +17,7 @@
#include "math.h"
#include "stdlib.h"
#include "pair_dipole_sf.h"
#include "pair_lj_sf_dipole_sf.h"
#include "atom.h"
#include "neighbor.h"
#include "neigh_list.h"
@ -25,19 +25,21 @@
#include "force.h"
#include "memory.h"
#include "error.h"
#include "update.h"
#include "string.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairDipoleSF::PairDipoleSF(LAMMPS *lmp) : Pair(lmp)
PairLJSFDipoleSF::PairLJSFDipoleSF(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
}
/* ---------------------------------------------------------------------- */
PairDipoleSF::~PairDipoleSF()
PairLJSFDipoleSF::~PairLJSFDipoleSF()
{
if (allocated) {
memory->destroy(setflag);
@ -58,7 +60,7 @@ PairDipoleSF::~PairDipoleSF()
/* ---------------------------------------------------------------------- */
void PairDipoleSF::compute(int eflag, int vflag)
void PairLJSFDipoleSF::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fx,fy,fz;
@ -293,7 +295,7 @@ void PairDipoleSF::compute(int eflag, int vflag)
allocate all arrays
------------------------------------------------------------------------- */
void PairDipoleSF::allocate()
void PairLJSFDipoleSF::allocate()
{
allocated = 1;
int n = atom->ntypes;
@ -321,11 +323,14 @@ void PairDipoleSF::allocate()
global settings
------------------------------------------------------------------------- */
void PairDipoleSF::settings(int narg, char **arg)
void PairLJSFDipoleSF::settings(int narg, char **arg)
{
if (narg < 1 || narg > 2)
error->all(FLERR,"Incorrect args in pair_style command");
if (strcmp(update->unit_style,"electron") == 0)
error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
cut_lj_global = force->numeric(arg[0]);
if (narg == 1) cut_coul_global = cut_lj_global;
else cut_coul_global = force->numeric(arg[1]);
@ -347,7 +352,7 @@ void PairDipoleSF::settings(int narg, char **arg)
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairDipoleSF::coeff(int narg, char **arg)
void PairLJSFDipoleSF::coeff(int narg, char **arg)
{
if (narg < 4 || narg > 6)
error->all(FLERR,"Incorrect args for pair coefficients");
@ -384,7 +389,7 @@ void PairDipoleSF::coeff(int narg, char **arg)
init specific to this pair style
------------------------------------------------------------------------- */
void PairDipoleSF::init_style()
void PairLJSFDipoleSF::init_style()
{
if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
error->all(FLERR,"Pair dipole/sf requires atom attributes q, mu, torque");
@ -396,7 +401,7 @@ void PairDipoleSF::init_style()
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double PairDipoleSF::init_one(int i, int j)
double PairLJSFDipoleSF::init_one(int i, int j)
{
if (setflag[i][j] == 0) {
epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
@ -429,7 +434,7 @@ double PairDipoleSF::init_one(int i, int j)
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairDipoleSF::write_restart(FILE *fp)
void PairLJSFDipoleSF::write_restart(FILE *fp)
{
write_restart_settings(fp);
@ -450,7 +455,7 @@ void PairDipoleSF::write_restart(FILE *fp)
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairDipoleSF::read_restart(FILE *fp)
void PairLJSFDipoleSF::read_restart(FILE *fp)
{
read_restart_settings(fp);
@ -481,7 +486,7 @@ void PairDipoleSF::read_restart(FILE *fp)
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairDipoleSF::write_restart_settings(FILE *fp)
void PairLJSFDipoleSF::write_restart_settings(FILE *fp)
{
fwrite(&cut_lj_global,sizeof(double),1,fp);
fwrite(&cut_coul_global,sizeof(double),1,fp);
@ -492,7 +497,7 @@ void PairDipoleSF::write_restart_settings(FILE *fp)
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairDipoleSF::read_restart_settings(FILE *fp)
void PairLJSFDipoleSF::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&cut_lj_global,sizeof(double),1,fp);

108
src/USER-MISC/pair_dipole_sf.h → src/USER-MISC/pair_lj_sf_dipole_sf.h Normal file → Executable file
View File

@ -1,54 +1,54 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(dipole/sf,PairDipoleSF)
#else
#ifndef LMP_PAIR_DIPOLE_SF_H
#define LMP_PAIR_DIPOLE_SF_H
#include "pair.h"
namespace LAMMPS_NS {
class PairDipoleSF : public Pair {
public:
PairDipoleSF(class LAMMPS *);
virtual ~PairDipoleSF();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
protected:
double cut_lj_global,cut_coul_global;
double **cut_lj,**cut_ljsq;
double **cut_coul,**cut_coulsq;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4;
void allocate();
};
}
#endif
#endif
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/sf/dipole/sf,PairLJSFDipoleSF)
#else
#ifndef LMP_PAIR_LJ_SF_DIPOLE_SF_H
#define LMP_PAIR_LJ_SF_DIPOLE_SF_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJSFDipoleSF : public Pair {
public:
PairLJSFDipoleSF(class LAMMPS *);
virtual ~PairLJSFDipoleSF();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
protected:
double cut_lj_global,cut_coul_global;
double **cut_lj,**cut_ljsq;
double **cut_coul,**cut_coulsq;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4;
void allocate();
};
}
#endif
#endif