Commit 2539c404 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@926 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent b0ce5b39

src/CLASS2/pair_lj_class2.cpp

+15 −12
Original line number Diff line number Diff line
@@ -18,9 +18,8 @@ 
#include "atom.h"

#include "comm.h"

#include "force.h"

#include "update.h"

#include "neigh_list.h"

#include "memory.h"

#include "neighbor.h"

#include "error.h"



using namespace LAMMPS_NS;
@@ -55,36 +54,40 @@ PairLJClass2::~PairLJClass2() 


void PairLJClass2::compute(int eflag, int vflag)

{

  int i,j,k,numneigh,itype,jtype;

  int i,j,ii,jj,inum,jnum,itype,jtype;

  double xtmp,ytmp,ztmp,delx,dely,delz;

  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,fforce,factor_lj,philj;

  int *neighs;

  double **f;

  int *ilist,*jlist,*numneigh,**firstneigh;



  eng_vdwl = 0.0;

  if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;



  if (vflag == 2) f = update->f_pair;

  else f = atom->f;

  double **x = atom->x;

  double **f = atom->f;

  int *type = atom->type;

  int nlocal = atom->nlocal;

  int nall = atom->nlocal + atom->nghost;

  double *special_lj = force->special_lj;

  int newton_pair = force->newton_pair;



  inum = list->inum;

  ilist = list->ilist;

  numneigh = list->numneigh;

  firstneigh = list->firstneigh;

  

  // loop over neighbors of my atoms



  for (i = 0; i < nlocal; i++) {

  for (ii = 0; ii < inum; ii++) {

    i = ilist[ii];

    xtmp = x[i][0];

    ytmp = x[i][1];

    ztmp = x[i][2];

    itype = type[i];

    neighs = neighbor->firstneigh[i];

    numneigh = neighbor->numneigh[i];

    jlist = firstneigh[i];

    jnum = numneigh[i];



    for (k = 0; k < numneigh; k++) {

      j = neighs[k];

    for (jj = 0; jj < jnum; jj++) {

      j = jlist[jj];



      if (j < nall) factor_lj = 1.0;

      else {

src/CLASS2/pair_lj_class2_coul_cut.cpp

+28 −22
Original line number Diff line number Diff line
@@ -18,9 +18,9 @@ 
#include "atom.h"

#include "comm.h"

#include "force.h"

#include "update.h"

#include "memory.h"

#include "neighbor.h"

#include "neigh_list.h"

#include "memory.h"

#include "error.h"



using namespace LAMMPS_NS;
@@ -58,19 +58,17 @@ PairLJClass2CoulCut::~PairLJClass2CoulCut() 


void PairLJClass2CoulCut::compute(int eflag, int vflag)

{

  int i,j,k,numneigh,itype,jtype;

  int i,j,ii,jj,inum,jnum,itype,jtype;

  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;

  double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,fforce;

  double factor_coul,factor_lj,factor,phicoul,philj;

  int *neighs;

  double **f;

  int *ilist,*jlist,*numneigh,**firstneigh;



  eng_vdwl = eng_coul = 0.0;

  if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;



  if (vflag == 2) f = update->f_pair;

  else f = atom->f;

  double **x = atom->x;

  double **f = atom->f;

  double *q = atom->q;

  int *type = atom->type;

  int nlocal = atom->nlocal;
@@ -80,19 +78,25 @@ void PairLJClass2CoulCut::compute(int eflag, int vflag) 
  int newton_pair = force->newton_pair;

  double qqrd2e = force->qqrd2e;



  inum = list->inum;

  ilist = list->ilist;

  numneigh = list->numneigh;

  firstneigh = list->firstneigh;

  

  // loop over neighbors of my atoms



  for (i = 0; i < nlocal; i++) {

  for (ii = 0; ii < inum; ii++) {

    i = ilist[ii];

    qtmp = q[i];

    xtmp = x[i][0];

    ytmp = x[i][1];

    ztmp = x[i][2];

    itype = type[i];

    neighs = neighbor->firstneigh[i];

    numneigh = neighbor->numneigh[i];

    jlist = firstneigh[i];

    jnum = numneigh[i];



    for (k = 0; k < numneigh; k++) {

      j = neighs[k];

    for (jj = 0; jj < jnum; jj++) {

      j = jlist[jj];



      if (j < nall) factor_coul = factor_lj = 1.0;

      else {
@@ -251,6 +255,18 @@ void PairLJClass2CoulCut::coeff(int narg, char **arg) 
  if (count == 0) error->all("Incorrect args for pair coefficients");

}



/* ----------------------------------------------------------------------

   init specific to this pair style

------------------------------------------------------------------------- */



void PairLJClass2CoulCut::init_style()

{

  if (!atom->q_flag)

    error->all("Pair style lj/class2/coul/cut requires atom attribute q");



  int irequest = neighbor->request(this);

}



/* ----------------------------------------------------------------------

   init for one type pair i,j and corresponding j,i

------------------------------------------------------------------------- */
@@ -321,16 +337,6 @@ double PairLJClass2CoulCut::init_one(int i, int j) 
  return cut;

}



/* ----------------------------------------------------------------------

   init specific to this pair style

------------------------------------------------------------------------- */



void PairLJClass2CoulCut::init_style()

{

  if (!atom->q_flag)

    error->all("Pair style lj/class2/coul/cut requires atom attribute q");

}



/* ----------------------------------------------------------------------

   proc 0 writes to restart file 

------------------------------------------------------------------------- */

src/CLASS2/pair_lj_class2_coul_cut.h

+1 −1
Original line number Diff line number Diff line
@@ -25,8 +25,8 @@ class PairLJClass2CoulCut : public Pair { 
  void compute(int, int);

  void settings(int, char **);

  void coeff(int, char **);

  double init_one(int, int);

  void init_style();

  double init_one(int, int);

  void write_restart(FILE *);

  void read_restart(FILE *);

  void write_restart_settings(FILE *);

src/CLASS2/pair_lj_class2_coul_long.cpp

+40 −34
Original line number Diff line number Diff line
@@ -20,9 +20,9 @@ 
#include "comm.h"

#include "force.h"

#include "kspace.h"

#include "update.h"

#include "memory.h"

#include "neighbor.h"

#include "neigh_list.h"

#include "memory.h"

#include "error.h"



using namespace LAMMPS_NS;
@@ -66,20 +66,18 @@ PairLJClass2CoulLong::~PairLJClass2CoulLong() 


void PairLJClass2CoulLong::compute(int eflag, int vflag)

{

  int i,j,k,numneigh,itype,jtype;

  int i,j,ii,jj,inum,jnum,itype,jtype;

  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;

  double rsq,r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,fforce;

  double grij,expm2,prefactor,t,erfc;

  double factor_coul,factor_lj,factor,phicoul,philj;

  int *neighs;

  double **f;

  int *ilist,*jlist,*numneigh,**firstneigh;



  eng_vdwl = eng_coul = 0.0;

  if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;



  if (vflag == 2) f = update->f_pair;

  else f = atom->f;

  double **x = atom->x;

  double **f = atom->f;

  double *q = atom->q;

  int *type = atom->type;

  int nlocal = atom->nlocal;
@@ -89,19 +87,25 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag) 
  int newton_pair = force->newton_pair;

  double qqrd2e = force->qqrd2e;



  inum = list->inum;

  ilist = list->ilist;

  numneigh = list->numneigh;

  firstneigh = list->firstneigh;

  

  // loop over neighbors of my atoms



  for (i = 0; i < nlocal; i++) {

  for (ii = 0; ii < inum; ii++) {

    i = ilist[ii];

    qtmp = q[i];

    xtmp = x[i][0];

    ytmp = x[i][1];

    ztmp = x[i][2];

    itype = type[i];

    neighs = neighbor->firstneigh[i];

    numneigh = neighbor->numneigh[i];

    jlist = firstneigh[i];

    jnum = numneigh[i];



    for (k = 0; k < numneigh; k++) {

      j = neighs[k];

    for (jj = 0; jj < jnum; jj++) {

      j = jlist[jj];



      if (j < nall) factor_coul = factor_lj = 1.0;

      else {
@@ -260,6 +264,30 @@ void PairLJClass2CoulLong::coeff(int narg, char **arg) 
  if (count == 0) error->all("Incorrect args for pair coefficients");

}



/* ----------------------------------------------------------------------

   init specific to this pair style

------------------------------------------------------------------------- */



void PairLJClass2CoulLong::init_style()

{

  if (!atom->q_flag)

    error->all("Pair style lj/class2/coul/long requires atom attribute q");



  int irequest = neighbor->request(this);



  cut_coulsq = cut_coul * cut_coul;



  // insure use of KSpace long-range solver, set g_ewald



 if (force->kspace == NULL) 

    error->all("Pair style is incompatible with KSpace style");

  else if (strcmp(force->kspace_style,"ewald") == 0)

    g_ewald = force->kspace->g_ewald;

  else if (strcmp(force->kspace_style,"pppm") == 0)

    g_ewald = force->kspace->g_ewald;

  else error->all("Pair style is incompatible with KSpace style");

}



/* ----------------------------------------------------------------------

   init for one type pair i,j and corresponding j,i

------------------------------------------------------------------------- */
@@ -327,28 +355,6 @@ double PairLJClass2CoulLong::init_one(int i, int j) 
  return cut;

}



/* ----------------------------------------------------------------------

   init specific to this pair style

------------------------------------------------------------------------- */



void PairLJClass2CoulLong::init_style()

{

  if (!atom->q_flag)

    error->all("Pair style lj/class2/coul/long requires atom attribute q");



  cut_coulsq = cut_coul * cut_coul;



  // insure use of KSpace long-range solver, set g_ewald



 if (force->kspace == NULL) 

    error->all("Pair style is incompatible with KSpace style");

  else if (strcmp(force->kspace_style,"ewald") == 0)

    g_ewald = force->kspace->g_ewald;

  else if (strcmp(force->kspace_style,"pppm") == 0)

    g_ewald = force->kspace->g_ewald;

  else error->all("Pair style is incompatible with KSpace style");

}



/* ----------------------------------------------------------------------

   proc 0 writes to restart file 

------------------------------------------------------------------------- */

src/CLASS2/pair_lj_class2_coul_long.h

+1 −1
Original line number Diff line number Diff line
@@ -25,8 +25,8 @@ class PairLJClass2CoulLong : public Pair { 
  void compute(int, int);

  void settings(int, char **);

  void coeff(int, char **);

  double init_one(int, int);

  void init_style();

  double init_one(int, int);

  void write_restart(FILE *);

  void read_restart(FILE *);

  void write_restart_settings(FILE *);

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