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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 "math.h"
#include "stdlib.h" #include "stdlib.h"
#include "pair_dipole_sf.h" #include "pair_lj_sf_dipole_sf.h"
#include "atom.h" #include "atom.h"
#include "neighbor.h" #include "neighbor.h"
#include "neigh_list.h" #include "neigh_list.h"
@ -25,19 +25,21 @@
#include "force.h" #include "force.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "update.h"
#include "string.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairDipoleSF::PairDipoleSF(LAMMPS *lmp) : Pair(lmp) PairLJSFDipoleSF::PairLJSFDipoleSF(LAMMPS *lmp) : Pair(lmp)
{ {
single_enable = 0; single_enable = 0;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairDipoleSF::~PairDipoleSF() PairLJSFDipoleSF::~PairLJSFDipoleSF()
{ {
if (allocated) { if (allocated) {
memory->destroy(setflag); 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; int i,j,ii,jj,inum,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fx,fy,fz; 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 allocate all arrays
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void PairDipoleSF::allocate() void PairLJSFDipoleSF::allocate()
{ {
allocated = 1; allocated = 1;
int n = atom->ntypes; int n = atom->ntypes;
@ -321,11 +323,14 @@ void PairDipoleSF::allocate()
global settings global settings
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void PairDipoleSF::settings(int narg, char **arg) void PairLJSFDipoleSF::settings(int narg, char **arg)
{ {
if (narg < 1 || narg > 2) if (narg < 1 || narg > 2)
error->all(FLERR,"Incorrect args in pair_style command"); 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]); cut_lj_global = force->numeric(arg[0]);
if (narg == 1) cut_coul_global = cut_lj_global; if (narg == 1) cut_coul_global = cut_lj_global;
else cut_coul_global = force->numeric(arg[1]); 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 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) if (narg < 4 || narg > 6)
error->all(FLERR,"Incorrect args for pair coefficients"); 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 init specific to this pair style
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void PairDipoleSF::init_style() void PairLJSFDipoleSF::init_style()
{ {
if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag) if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
error->all(FLERR,"Pair dipole/sf requires atom attributes q, mu, torque"); 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 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) { if (setflag[i][j] == 0) {
epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], 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 proc 0 writes to restart file
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void PairDipoleSF::write_restart(FILE *fp) void PairLJSFDipoleSF::write_restart(FILE *fp)
{ {
write_restart_settings(fp); write_restart_settings(fp);
@ -450,7 +455,7 @@ void PairDipoleSF::write_restart(FILE *fp)
proc 0 reads from restart file, bcasts proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void PairDipoleSF::read_restart(FILE *fp) void PairLJSFDipoleSF::read_restart(FILE *fp)
{ {
read_restart_settings(fp); read_restart_settings(fp);
@ -481,7 +486,7 @@ void PairDipoleSF::read_restart(FILE *fp)
proc 0 writes to restart file 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_lj_global,sizeof(double),1,fp);
fwrite(&cut_coul_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 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) { if (comm->me == 0) {
fread(&cut_lj_global,sizeof(double),1,fp); 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
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@ -1,54 +1,54 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under certain rights in this software. This software is distributed under
the GNU General Public License. the GNU General Public License.
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifdef PAIR_CLASS #ifdef PAIR_CLASS
PairStyle(dipole/sf,PairDipoleSF) PairStyle(lj/sf/dipole/sf,PairLJSFDipoleSF)
#else #else
#ifndef LMP_PAIR_DIPOLE_SF_H #ifndef LMP_PAIR_LJ_SF_DIPOLE_SF_H
#define LMP_PAIR_DIPOLE_SF_H #define LMP_PAIR_LJ_SF_DIPOLE_SF_H
#include "pair.h" #include "pair.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class PairDipoleSF : public Pair { class PairLJSFDipoleSF : public Pair {
public: public:
PairDipoleSF(class LAMMPS *); PairLJSFDipoleSF(class LAMMPS *);
virtual ~PairDipoleSF(); virtual ~PairLJSFDipoleSF();
virtual void compute(int, int); virtual void compute(int, int);
void settings(int, char **); void settings(int, char **);
void coeff(int, char **); void coeff(int, char **);
void init_style(); void init_style();
double init_one(int, int); double init_one(int, int);
void write_restart(FILE *); void write_restart(FILE *);
void read_restart(FILE *); void read_restart(FILE *);
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
protected: protected:
double cut_lj_global,cut_coul_global; double cut_lj_global,cut_coul_global;
double **cut_lj,**cut_ljsq; double **cut_lj,**cut_ljsq;
double **cut_coul,**cut_coulsq; double **cut_coul,**cut_coulsq;
double **epsilon,**sigma; double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4; double **lj1,**lj2,**lj3,**lj4;
void allocate(); void allocate();
}; };
} }
#endif #endif
#endif #endif