diff --git a/src/USER-MISC/pair_zhou.cpp b/src/USER-MISC/pair_zhou.cpp
index b4530eca46c39cd511ae1c5407269290e0d8e505..77a1ab1f536cc0ec97fd1568207ba9de9e339001 100644
--- a/src/USER-MISC/pair_zhou.cpp
+++ b/src/USER-MISC/pair_zhou.cpp
@@ -5,7 +5,7 @@
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
+ 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.
@@ -73,7 +73,7 @@ void PairZhou::compute(int eflag, int vflag)
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
-
+
// loop over neighbors of my atoms
for (ii = 0; ii < inum; ii++) {
@@ -99,33 +99,34 @@ void PairZhou::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
- r = sqrt(rsq);
- dr = r - r0[itype][jtype];
- dexp = exp(-alpha[itype][jtype] * dr);
+ r = sqrt(rsq);
+ dr = r - r0[itype][jtype];
+ dexp = exp(-alpha[itype][jtype] * dr);
ddexp = exp(-dscale * (r/rr[itype][jtype] - 1.0));
invexp = 1.0/(1+ddexp);
- fpair = morse1[itype][jtype] * (dexp*dexp - dexp) / r;
- fpair -= sscale*c[itype][jtype] * (invexp*invexp*ddexp*(-dscale/rr[itype][jtype])*r6inv) / r;
+ fpair = morse1[itype][jtype] * (dexp*dexp - dexp) / r;
+ fpair -= sscale*c[itype][jtype]
+ * (invexp*invexp*ddexp*(-dscale/rr[itype][jtype])*r6inv) / r;
fpair -= sscale*c[itype][jtype] * (6.0 * invexp * r6inv * r2inv);
fpair *= factor_lj;
- f[i][0] += delx*fpair;
- f[i][1] += dely*fpair;
- f[i][2] += delz*fpair;
- if (newton_pair || j < nlocal) {
- f[j][0] -= delx*fpair;
- f[j][1] -= dely*fpair;
- f[j][2] -= delz*fpair;
- }
-
- if (eflag) {
- evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) -
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (eflag) {
+ evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) -
sscale*c[itype][jtype]*r6inv*invexp - offset[itype][jtype];
- evdwl *= factor_lj;
- }
+ evdwl *= factor_lj;
+ }
- if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fpair,delx,dely,delz);
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,0.0,fpair,delx,dely,delz);
}
}
}
@@ -134,7 +135,7 @@ void PairZhou::compute(int eflag, int vflag)
}
/* ----------------------------------------------------------------------
- allocate all arrays
+ allocate all arrays
------------------------------------------------------------------------- */
void PairZhou::allocate()
@@ -160,7 +161,7 @@ void PairZhou::allocate()
}
/* ----------------------------------------------------------------------
- global settings
+ global settings
------------------------------------------------------------------------- */
void PairZhou::settings(int narg, char **arg)
@@ -177,7 +178,7 @@ void PairZhou::settings(int narg, char **arg)
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
- if (setflag[i][j]) cut[i][j] = cut_global;
+ if (setflag[i][j]) cut[i][j] = cut_global;
}
}
@@ -187,7 +188,9 @@ void PairZhou::settings(int narg, char **arg)
void PairZhou::coeff(int narg, char **arg)
{
- if (narg < 7 || narg > 8) error->all(FLERR,"Incorrect args for pair coefficients");
+ if (narg < 7 || narg > 8)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+
if (!allocated) allocate();
int ilo,ihi,jlo,jhi;
@@ -230,7 +233,7 @@ double PairZhou::init_one(int i, int j)
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
morse1[i][j] = 2.0*d0[i][j]*alpha[i][j];
-
+
if (offset_flag) {
double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
offset[i][j] = d0[i][j] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
@@ -260,12 +263,12 @@ void PairZhou::write_restart(FILE *fp)
for (j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j],sizeof(int),1,fp);
if (setflag[i][j]) {
- fwrite(&d0[i][j],sizeof(double),1,fp);
- fwrite(&alpha[i][j],sizeof(double),1,fp);
- fwrite(&r0[i][j],sizeof(double),1,fp);
+ fwrite(&d0[i][j],sizeof(double),1,fp);
+ fwrite(&alpha[i][j],sizeof(double),1,fp);
+ fwrite(&r0[i][j],sizeof(double),1,fp);
fwrite(&c[i][j],sizeof(double),1,fp);
fwrite(&rr[i][j],sizeof(double),1,fp);
- fwrite(&cut[i][j],sizeof(double),1,fp);
+ fwrite(&cut[i][j],sizeof(double),1,fp);
}
}
}
@@ -287,20 +290,20 @@ void PairZhou::read_restart(FILE *fp)
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (setflag[i][j]) {
- if (me == 0) {
- fread(&d0[i][j],sizeof(double),1,fp);
- fread(&alpha[i][j],sizeof(double),1,fp);
- fread(&r0[i][j],sizeof(double),1,fp);
+ if (me == 0) {
+ fread(&d0[i][j],sizeof(double),1,fp);
+ fread(&alpha[i][j],sizeof(double),1,fp);
+ fread(&r0[i][j],sizeof(double),1,fp);
fread(&c[i][j],sizeof(double),1,fp);
fread(&rr[i][j],sizeof(double),1,fp);
- fread(&cut[i][j],sizeof(double),1,fp);
- }
- MPI_Bcast(&d0[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&r0[i][j],1,MPI_DOUBLE,0,world);
+ fread(&cut[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&d0[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&r0[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&c[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&rr[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
}
}
}