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cleanup embedded or trailing tabs

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This commit is contained in:
Axel Kohlmeyer
2018-03-16 13:21:54 -04:00
parent 59dbb49cf9
commit e9ac8ba01e
21 changed files with 88 additions and 91 deletions
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11
src/KOKKOS/dihedral_class2_kokkos.cpp
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@ -342,8 +342,8 @@ void DihedralClass2Kokkos<DeviceType>::operator()(TagDihedralClass2Compute<NEWTO
const F_FLOAT dphi3 = 3.0*phi - d_phi3[type];
if (eflag) edihedral = d_k1[type]*(1.0 - cos(dphi1)) +
d_k2[type]*(1.0 - cos(dphi2)) +
d_k3[type]*(1.0 - cos(dphi3));
d_k2[type]*(1.0 - cos(dphi2)) +
d_k3[type]*(1.0 - cos(dphi3));
const F_FLOAT de_dihedral = d_k1[type]*sin(dphi1) + 2.0*d_k2[type]*sin(dphi2) +
3.0*d_k3[type]*sin(dphi3);
@ -430,11 +430,11 @@ void DihedralClass2Kokkos<DeviceType>::operator()(TagDihedralClass2Compute<NEWTO
dthetadr[1][1][2] = sc2 * ((t2 * vb2z) + (vb3z * r12c2));
dthetadr[1][2][0] = sc2 * ((-t2 * vb2x) - (vb3x * r12c2) +
(t4 * vb3x) + (vb2x * r12c2));
(t4 * vb3x) + (vb2x * r12c2));
dthetadr[1][2][1] = sc2 * ((-t2 * vb2y) - (vb3y * r12c2) +
(t4 * vb3y) + (vb2y * r12c2));
(t4 * vb3y) + (vb2y * r12c2));
dthetadr[1][2][2] = sc2 * ((-t2 * vb2z) - (vb3z * r12c2) +
(t4 * vb3z) + (vb2z * r12c2));
(t4 * vb3z) + (vb2z * r12c2));
dthetadr[1][3][0] = -sc2 * ((t4 * vb3x) + (vb2x * r12c2));
dthetadr[1][3][1] = -sc2 * ((t4 * vb3y) + (vb2y * r12c2));
@ -961,4 +961,3 @@ template class DihedralClass2Kokkos<LMPDeviceType>;
template class DihedralClass2Kokkos<LMPHostType>;
#endif
}

10
src/KSPACE/pair_lj_long_coul_long.cpp
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@ -521,7 +521,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
if (rsq < cut_ljsqi[typej]) { // lj
if (order6) { // long-range lj
if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space
if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[typej];
@ -539,7 +539,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
else { // table real space
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@ -549,7 +549,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej];
if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej];
if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
@ -905,7 +905,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag)
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
else { // table real space
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@ -915,7 +915,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag)
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]-respa_lj;
if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]-respa_lj;
if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];

32
src/KSPACE/pair_lj_long_tip4p_long.cpp
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@ -186,9 +186,9 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cut_ljsq[itype][jtype]) { // lj
if (rsq < cut_ljsq[itype][jtype]) { // lj
r2inv = 1.0/rsq;
if (order6) { // long-range lj
if (order6) { // long-range lj
if (!ndisptablebits || rsq <= tabinnerdispsq) {
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
@ -199,7 +199,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
if (eflag)
evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
@ -217,20 +217,20 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype];
if (eflag) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype];
if (eflag) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
}
}
}
else { // cut lj
else { // cut lj
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (eflag) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
}
else { // special case
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (eflag)
@ -320,7 +320,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@ -441,7 +441,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
}
vlist[n++] = j;
vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
}
@ -575,7 +575,7 @@ void PairLJLongTIP4PLong::compute_inner()
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
else { // special case
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
@ -649,7 +649,7 @@ void PairLJLongTIP4PLong::compute_inner()
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@ -828,7 +828,7 @@ void PairLJLongTIP4PLong::compute_middle()
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
else { // special case
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
@ -910,7 +910,7 @@ void PairLJLongTIP4PLong::compute_middle()
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@ -1108,7 +1108,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
respa_coul = 0;
respa_lj = 0;
if (rsq < cut_ljsq[itype][jtype]) { // lj
if (rsq < cut_ljsq[itype][jtype]) { // lj
frespa = 1.0; // check whether and how to compute respa corrections
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
@ -1138,7 +1138,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
}
}
else { // table real space
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@ -1147,7 +1147,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]-respa_lj;
if (eflag) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]-respa_lj;
if (eflag) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
@ -1417,7 +1417,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
}
vlist[n++] = j;
vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
}

2
src/MANYBODY/pair_vashishta_table.cpp
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@ -141,7 +141,7 @@ void PairVashishtaTable::compute(int eflag, int vflag)
f[j][2] -= delz*fpair;
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
evdwl,0.0,fpair,delx,dely,delz);
}
jnumm1 = numshort - 1;

2
src/MISC/fix_orient_bcc.cpp
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@ -15,7 +15,7 @@
Contributing authors: Koenraad Janssens and David Olmsted (SNL)
Modification for bcc provided by: Tegar Wicaksono (UBC)
For a tutorial, please see "Order parameters of crystals in LAMMPS"
(https://dx.doi.org/10.6084/m9.figshare.1488628.v1
(https://dx.doi.org/10.6084/m9.figshare.1488628.v1
------------------------------------------------------------------------- */
#include <math.h>

10
src/OPT/pair_lj_long_coul_long_opt.cpp
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@ -617,7 +617,7 @@ void PairLJLongCoulLongOpt::eval()
if (rsq < cut_ljsqi[typej]) { // lj
if (ORDER6) { // long-range lj
if(!LJTABLE || rsq <= tabinnerdispsq) { // series real space
if(!LJTABLE || rsq <= tabinnerdispsq) { // series real space
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[typej];
@ -635,7 +635,7 @@ void PairLJLongCoulLongOpt::eval()
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
else { // table real space
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@ -645,7 +645,7 @@ void PairLJLongCoulLongOpt::eval()
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej];
if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej];
if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
@ -824,7 +824,7 @@ void PairLJLongCoulLongOpt::eval_outer()
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
else { // table real space
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@ -834,7 +834,7 @@ void PairLJLongCoulLongOpt::eval_outer()
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]-respa_lj;
if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]-respa_lj;
if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];

4
src/QEQ/fix_qeq.h
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@ -64,8 +64,8 @@ class FixQEq : public Fix {
double swa, swb; // lower/upper Taper cutoff radius
double Tap[8]; // Taper function
double tolerance; // tolerance for the norm of the rel residual in CG
int maxiter; // maximum number of QEq iterations
double cutoff, cutoff_sq; // neighbor cutoff
int maxiter; // maximum number of QEq iterations
double cutoff, cutoff_sq; // neighbor cutoff
double *chi,*eta,*gamma,*zeta,*zcore; // qeq parameters
double *chizj;

7
src/RIGID/fix_rigid_nh.cpp
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@ -270,9 +270,9 @@ void FixRigidNH::init()
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"deform") == 0) {
int *dimflag = ((FixDeform *) modify->fix[i])->dimflag;
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
(p_flag[2] && dimflag[2]))
int *dimflag = ((FixDeform *) modify->fix[i])->dimflag;
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
(p_flag[2] && dimflag[2]))
error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
"same component of stress tensor");
}
@ -1399,4 +1399,3 @@ void FixRigidNH::deallocate_order()
delete [] wdti2;
delete [] wdti4;
}

6
src/RIGID/fix_rigid_nh_small.cpp
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@ -268,9 +268,9 @@ void FixRigidNHSmall::init()
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"deform") == 0) {
int *dimflag = ((FixDeform *) modify->fix[i])->dimflag;
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
(p_flag[2] && dimflag[2]))
int *dimflag = ((FixDeform *) modify->fix[i])->dimflag;
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
(p_flag[2] && dimflag[2]))
error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
"same component of stress tensor");
}

2
src/USER-MEAMC/pair_meamc.cpp
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@ -567,7 +567,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
// map lattce_meam value to an integer
if (which == 4) {
if (which == 4) {
if (strcmp(params[nparams-1],"fcc") == 0) value = FCC;
else if (strcmp(params[nparams-1],"bcc") == 0) value = BCC;
else if (strcmp(params[nparams-1],"hcp") == 0) value = HCP;

4
src/USER-MISC/fix_ave_correlate_long.cpp
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@ -699,8 +699,8 @@ double FixAveCorrelateLong::memory_usage() {
// ncorrelation: numcorrelators x p
// naccumulator: numcorrelators
// insertindex: numcorrelators
// t: numcorrelators x p
// f: npair x numcorrelators x p
// t: numcorrelators x p
// f: npair x numcorrelators x p
double bytes = (4*npair*numcorrelators*p + 2*npair*numcorrelators
+ numcorrelators*p)*sizeof(double)
+ numcorrelators*p*sizeof(unsigned long int)

2
src/USER-MISC/pair_srp.cpp
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@ -290,7 +290,7 @@ void PairSRP::compute(int eflag, int vflag)
dij = sqrt(dijsq);
if (dij < SMALL)
continue; // dij can be 0.0 with soft potentials
continue; // dij can be 0.0 with soft potentials
wd = 1.0 - dij / cut[bptype][bptype];
fpair = a0[bptype][bptype] * wd / dij;

2
src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp
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@ -424,7 +424,7 @@ void PairLJCutTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr)
}
if (EFLAG) {
ecoul = qqrd2e * qtmp * q[j] / r;
ecoul = qqrd2e * qtmp * q[j] / r;
ecoul *= factor_coul;
} else ecoul = 0.0;

28
src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
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@ -808,9 +808,9 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cut_ljsq[itype][jtype]) { // lj
if (rsq < cut_ljsq[itype][jtype]) { // lj
r2inv = 1.0/rsq;
if (ORDER6) { // long-range lj
if (ORDER6) { // long-range lj
if (!LJTABLE || rsq <= tabinnerdispsq) {
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
@ -821,7 +821,7 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
if (EFLAG)
evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
@ -839,20 +839,20 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype];
if (EFLAG) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype];
if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
}
}
}
else { // cut lj
else { // cut lj
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
}
else { // special case
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (EFLAG)
@ -942,7 +942,7 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@ -1193,7 +1193,7 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
else { // special case
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
@ -1267,7 +1267,7 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@ -1447,7 +1447,7 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
else { // special case
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
@ -1529,7 +1529,7 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@ -1715,7 +1715,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
respa_coul = 0;
respa_lj = 0;
if (rsq < cut_ljsq[itype][jtype]) { // lj
if (rsq < cut_ljsq[itype][jtype]) { // lj
frespa = 1.0; // check whether and how to compute respa corrections
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
@ -1745,7 +1745,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
}
}
else { // table real space
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@ -1754,7 +1754,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]-respa_lj;
if (EFLAG) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
else { // special case
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]-respa_lj;
if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];

2
src/USER-OMP/pair_tip4p_cut_omp.cpp
View File

@ -395,7 +395,7 @@ void PairTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr)
}
if (EFLAG) {
ecoul = qqrd2e * qtmp * q[j] / r;
ecoul = qqrd2e * qtmp * q[j] / r;
ecoul *= factor_coul;
} else ecoul = 0.0;

26
src/USER-QTB/fix_qtb.h
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@ -47,22 +47,22 @@ class FixQTB : public Fix {
private:
// qtb parameters
int counter_mu; // counter l and mu
double t_period, fric_coef; // friction coefficient
int seed; // seed for the random number generator
double f_max; // frequency cutoff
int N_f; // number of frequency grid
double t_target; // target qtb temperature
int counter_mu; // counter l and mu
double t_period, fric_coef; // friction coefficient
int seed; // seed for the random number generator
double f_max; // frequency cutoff
int N_f; // number of frequency grid
double t_target; // target qtb temperature
char *id_temp;
class Compute *temperature;
double h_timestep; // time step to update the random forces
int alpha; // number of time steps to update the random forces
class RanMars *random; // random number generator
double *gfactor1,*gfactor3; // factors of frictions and random forces
double *omega_H,*time_H; // H gives the desired power spectrum
double **random_array_0, **random_array_1, **random_array_2; // random number arrays give independence between atoms and directions
double h_timestep; // time step to update the random forces
int alpha; // number of time steps to update the random forces
class RanMars *random; // random number generator
double *gfactor1,*gfactor3; // factors of frictions and random forces
double *omega_H,*time_H; // H gives the desired power spectrum
double **random_array_0, **random_array_1, **random_array_2; // random number arrays give independence between atoms and directions
int nlevels_respa;
double **fran, fsum[3], fsumall[3]; // random forces and their sums
double **fran, fsum[3], fsumall[3]; // random forces and their sums
};
}

3
src/USER-SMD/pair_smd_triangulated_surface.h
View File

@ -50,7 +50,7 @@ class PairTriSurf : public Pair {
void init_list(int, class NeighList *);
virtual double memory_usage();
void PointTriangleDistance(const Eigen::Vector3d P, const Eigen::Vector3d TRI1, const Eigen::Vector3d TRI2, const Eigen::Vector3d TRI3,
Eigen::Vector3d &CP, double &dist);
Eigen::Vector3d &CP, double &dist);
double clamp(const double a, const double min, const double max);
void *extract(const char *, int &);
@ -71,4 +71,3 @@ class PairTriSurf : public Pair {
#endif
#endif

6
src/USER-SMTBQ/pair_smtbq.h
View File

@ -65,7 +65,7 @@ protected:
char *QEqMode; // name of QEqMode
char *Bavard; // Verbose parameter
char *writepot; // write or not the electronegativity component
char *writeenerg; // write or not the energy component
char *writeenerg; // write or not the energy component
char *QInitMode; // mode of initialization of charges
double zlim1QEq; // z limit for QEq equilibration
double zlim2QEq; // z limit for QEq equilibration
@ -73,8 +73,8 @@ protected:
int *map; // mapping from atom types to elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
int maxintparam; // max # of interaction sets
int maxintsm; // max # of interaction SM
int maxintparam; // max # of interaction sets
int maxintsm; // max # of interaction SM
double r1Coord,r2Coord;
Param *params; // parameter set for an I atom
Intparam *intparams; // parameter set for an I interaction

4
src/comm_tiled.h
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@ -97,8 +97,8 @@ class CommTiled : public Comm {
struct RCBinfo {
double mysplit[3][2]; // fractional RCB bounding box for one proc
double cutfrac; // fractional position of cut this proc owns
int dim; // dimension = 0/1/2 of cut
double cutfrac; // fractional position of cut this proc owns
int dim; // dimension = 0/1/2 of cut
};
RCBinfo *rcbinfo; // list of RCB info for all procs

2
src/kspace.h
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@ -68,7 +68,7 @@ class KSpace : protected Pointers {
// dispersion solver (force units)
double accuracy_kspace_6; // reciprocal space accuracy for
// dispersion solver (force units)
int auto_disp_flag; // use automatic parameter generation for pppm/disp
int auto_disp_flag; // use automatic parameter generation for pppm/disp
double two_charge_force; // force in user units of two point
// charges separated by 1 Angstrom

14
src/region.h
View File

@ -31,8 +31,8 @@ class Region : protected Pointers {
int varshape; // 1 if region shape changes over time
int dynamic; // 1 if position/orient changes over time
int moveflag,rotateflag; // 1 if position/orientation changes
int openflag; // 1 if any face is open
int open_faces[6]; // flags for which faces are open
int openflag; // 1 if any face is open
int open_faces[6]; // flags for which faces are open
int copymode; // 1 if copy of original class
@ -43,20 +43,20 @@ class Region : protected Pointers {
double r; // distance between particle & surf, r > 0.0
double delx,dely,delz; // vector from surface pt to particle
double radius; // curvature of region at contact point
int iwall; // unique id of wall for storing shear history
int iwall; // unique id of wall for storing shear history
int varflag; // 1 if wall can be variable-controlled
};
Contact *contact; // list of contacts
int cmax; // max # of contacts possible with region
int tmax; // max # of touching contacts possible
int tmax; // max # of touching contacts possible
// motion attributes of region
// public so can be accessed by other classes
double dx,dy,dz,theta; // current displacement and orientation
double v[3]; // translational velocity
double rpoint[3]; // current origin of rotation axis
double omega[3]; // angular velocity
double v[3]; // translational velocity
double rpoint[3]; // current origin of rotation axis
double omega[3]; // angular velocity
double rprev; // speed of time-dependent radius, if applicable
double xcenter[3]; // translated/rotated center of cylinder/sphere (only used if varshape)
double prev[5]; // stores displacement (X3), angle and if