diff --git a/src/USER-MISC/compute_pressure_cylinder.cpp b/src/USER-MISC/compute_pressure_cylinder.cpp
index 917ef75a4a59134ef01daea56671688f85f48ad7..bdffa32af128584ac002d1a84a3a8deb989648d9 100644
--- a/src/USER-MISC/compute_pressure_cylinder.cpp
+++ b/src/USER-MISC/compute_pressure_cylinder.cpp
@@ -152,16 +152,14 @@ void ComputePressureCyl::init()
double phi;
- for (int iphi=0;iphi<nphi;iphi++)
- {
+ for (int iphi = 0; iphi < nphi; iphi++) {
phi=((double)iphi)*MY_PI/180.0;
tangent[iphi]=tan(phi);
ephi_x[iphi]=-sin(phi);
ephi_y[iphi]=cos(phi);
}
- for (int iq=0;iq<nbins;iq++)
- {
+ for (int iq = 0; iq < nbins; iq++) {
R[iq]=((double)iq+0.5)*bin_width;
Rinv[iq]=1.0/R[iq];
R2[iq]=R[iq]*R[iq];
@@ -173,8 +171,8 @@ void ComputePressureCyl::init()
invVbin[0]=1.0/((zhi-zlo)*MY_PI*R2kin[0]);
PzAinv[0]=1.0/(MY_PI*R2kin[0]*((double)nzbins));
- for (int jq=1;jq<nbins;jq++)
- {
+
+ for (int jq = 1; jq < nbins; jq++) {
invVbin[jq]=1.0/((zhi-zlo)*MY_PI*(R2kin[jq]-R2kin[jq-1]));
PzAinv[jq]=1.0/(MY_PI*(R2kin[jq]-R2kin[jq-1])*((double)nzbins));
}
@@ -185,7 +183,7 @@ void ComputePressureCyl::init()
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->occasional = 1;
- for (int zzz=0;zzz<nzbins;zzz++) binz[zzz]=(((double)zzz)+0.5)*bin_width+zlo;
+ for (int zzz = 0; zzz < nzbins; zzz++) binz[zzz]=(((double)zzz)+0.5)*bin_width+zlo;
}
@@ -213,8 +211,7 @@ void ComputePressureCyl::compute_array()
int ibin;
// clear pressures
- for (ibin=0;ibin<nbins;ibin++)
- {
+ for (ibin = 0; ibin < nbins; ibin++) {
density_temp[ibin]=0.0;
density_all[ibin]=0.0;
Pr_temp[ibin]=0.0;
@@ -254,17 +251,16 @@ void ComputePressureCyl::compute_array()
// calculate number density (by radius)
double temp_R2;
- for (i=0;i<nlocal;i++) if (x[i][2]<zhi && x[i][2]>zlo)
- {
+ for (i = 0; i < nlocal; i++) if ((x[i][2] < zhi) && (x[i][2] > zlo)) {
temp_R2=x[i][0]*x[i][0]+x[i][1]*x[i][1];
- if (temp_R2>R2kin[nbins-1]) continue; // outside of Rmax
+ if (temp_R2 > R2kin[nbins-1]) continue; // outside of Rmax
- for (j=0;j<nbins;j++) if (temp_R2<R2kin[j]) break;
+ for (j = 0; j < nbins; j++) if (temp_R2 < R2kin[j]) break;
density_temp[j]+=invVbin[j];
}
MPI_Allreduce(density_temp,density_all,nbins,MPI_DOUBLE,MPI_SUM,world);
- for (i=0;i<nbins;i++) array[i][1]=density_all[i]; // NEW
+ for (i = 0; i < nbins; i++) array[i][1]=density_all[i]; // NEW
// loop over neighbors of my atoms
// skip if I or J are not in group
@@ -289,8 +285,7 @@ void ComputePressureCyl::compute_array()
double sqrtD;
double lower_z,upper_z;
- for (ii = 0; ii < inum; ii++)
- {
+ for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
if (!(mask[i] & groupbit)) continue;
@@ -304,8 +299,7 @@ void ComputePressureCyl::compute_array()
r1=x[i][0]*x[i][0]+x[i][1]*x[i][1];
- for (jj = 0; jj < jnum; jj++)
- {
+ for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
@@ -315,22 +309,17 @@ void ComputePressureCyl::compute_array()
// itag = jtag is possible for long cutoffs that include images of self
// do calculation only on appropriate processor
- if (newton_pair == 0 && j >= nlocal)
- {
+ if (newton_pair == 0 && j >= nlocal) {
jtag = tag[j];
- if (itag > jtag)
- {
+ if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
}
- else if (itag < jtag)
- {
+ else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
}
- else
- {
+ else {
if (x[j][2] < ztmp) continue;
- if (x[j][2] == ztmp)
- {
+ if (x[j][2] == ztmp) {
if (x[j][1] < ytmp) continue;
if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
}
@@ -344,8 +333,7 @@ void ComputePressureCyl::compute_array()
r2=x[j][0]*x[j][0]+x[j][1]*x[j][1];
// ri is smaller of r1 and r2
- if (r2<r1)
- {
+ if (r2 < r1) {
risq=r2;
rjsq=r1;
xi=x[j][0];
@@ -355,8 +343,7 @@ void ComputePressureCyl::compute_array()
dy=x[i][1]-x[j][1];
dz=x[i][2]-x[j][2];
}
- else
- {
+ else {
risq=r1;
rjsq=r2;
xi=x[i][0];
@@ -377,25 +364,23 @@ void ComputePressureCyl::compute_array()
B=2.0*(xi*dx+yi*dy);
// normal pressure contribution P_rhorho
- for (ibin=0;ibin<nbins;ibin++)
- {
+ for (ibin = 0; ibin < nbins; ibin++) {
// completely inside of R
- if (rjsq<R2[ibin]) continue;
+ if (rjsq < R2[ibin]) continue;
C=risq-R2[ibin];
D=B*B-4.0*A*C;
// completely outside of R
- if (D<0.0) continue;
+ if (D < 0.0) continue;
sqrtD=sqrt(D);
alpha1=0.5*(-B+sqrtD)/A;
alpha2=0.5*(-B-sqrtD)/A;
- if (alpha1>0.0 && alpha1<1.0)
- {
+ if ((alpha1 > 0.0) && (alpha1 < 1.0)) {
zR=zi+alpha1*dz;
- if (zR<zhi && zR>zlo)
+ if ((zR < zhi) && (zR > zlo))
{
xR=xi+alpha1*dx;
yR=yi+alpha1*dy;
@@ -404,11 +389,9 @@ void ComputePressureCyl::compute_array()
Pr_temp[ibin]+=fn;
}
}
- if (alpha2>0.0 && alpha2<1.0)
- {
+ if ((alpha2 > 0.0) && (alpha2 < 1.0)) {
zR=zi+alpha2*dz;
- if (zR<zhi && zR>zlo)
- {
+ if ((zR < zhi) && (zR > zlo)) {
xR=xi+alpha2*dx;
yR=yi+alpha2*dy;
fn=fpair*fabs(xR*dx+yR*dy);
@@ -419,16 +402,15 @@ void ComputePressureCyl::compute_array()
}
// azimuthal pressure contribution (P_phiphi)
- for (int iphi=0;iphi<nphi;iphi++)
- {
+ for (int iphi = 0; iphi < nphi; iphi++) {
alpha=(yi-xi*tangent[iphi])/(dx*tangent[iphi]-dy);
// no intersection with phi surface
- if (alpha>=1.0 || alpha<=0.0) continue;
+ if ((alpha >= 1.0) || (alpha <= 0.0)) continue;
// no contribution (outside of averaging region)
zL=zi+alpha*dz;
- if (zL>zhi || zL<zlo) continue;
+ if ((zL > zhi) || (zL < zlo)) continue;
xL=xi+alpha*dx;
yL=yi+alpha*dy;
@@ -436,24 +418,22 @@ void ComputePressureCyl::compute_array()
L2=xL*xL+yL*yL;
// no intersection (outside of Rmax)
- if (L2>R2kin[nbins-1]) continue;
+ if (L2 > R2kin[nbins-1]) continue;
ftphi=fabs(dx*ephi_x[iphi]+dy*ephi_y[iphi])*fpair;
// add to appropriate bin
- for (ibin=0;ibin<nbins;ibin++) if (L2<R2kin[ibin])
- {
+ for (ibin = 0; ibin < nbins; ibin++) if (L2 < R2kin[ibin]) {
Pphi_temp[ibin]+=ftphi;
break;
}
}
// z pressure contribution (P_zz)
- for (int zbin=0;zbin<nzbins;zbin++)
- {
+ for (int zbin = 0; zbin < nzbins; zbin++) {
// check if interaction contributes
- if (x[i][2]>binz[zbin] && x[j][2]>binz[zbin]) continue;
- if (x[i][2]<binz[zbin] && x[j][2]<binz[zbin]) continue;
+ if ((x[i][2] > binz[zbin]) && (x[j][2] > binz[zbin])) continue;
+ if ((x[i][2] < binz[zbin]) && (x[j][2] < binz[zbin])) continue;
alpha=(binz[zbin]-zi)/dz;
@@ -462,13 +442,12 @@ void ComputePressureCyl::compute_array()
L2=xL*xL+yL*yL;
- if (L2>R2kin[nbins-1]) continue;
+ if (L2 > R2kin[nbins-1]) continue;
ftz=fabs(dz)*fpair;
// add to appropriate bin
- for (ibin=0;ibin<nbins;ibin++) if (L2<R2kin[ibin])
- {
+ for (ibin = 0; ibin < nbins; ibin++) if (L2 < R2kin[ibin]) {
Pz_temp[ibin]+=ftz;
break;
}
@@ -477,8 +456,7 @@ void ComputePressureCyl::compute_array()
}
// calculate pressure (force over area)
- for (ibin=0;ibin<nbins;ibin++)
- {
+ for (ibin = 0; ibin < nbins; ibin++) {
Pr_temp[ibin]*=PrAinv[ibin]*Rinv[ibin];
Pphi_temp[ibin]*=PphiAinv;
Pz_temp[ibin]*=PzAinv[ibin];
@@ -490,8 +468,7 @@ void ComputePressureCyl::compute_array()
MPI_Allreduce(Pz_temp,Pz_all,nbins,MPI_DOUBLE,MPI_SUM,world);
// populate array
- for (ibin=0;ibin<nbins;ibin++)
- {
+ for (ibin = 0; ibin < nbins; ibin++) {
array[ibin][0]=R[ibin];
array[ibin][2]=Pr_all[ibin]*nktv2p;
array[ibin][3]=Pphi_all[ibin]*nktv2p;