ICODE-ADC/lammps
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dead code removal

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This commit is contained in:
Axel Kohlmeyer
2021-09-17 22:53:59 -04:00
parent a46b8688ea
commit 5a6c1abeed
6 changed files with 8 additions and 18 deletions
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2
src/EXTRA-FIX/fix_pafi.cpp
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@ -593,7 +593,6 @@ void FixPAFI::initial_integrate(int /*vflag*/)
if (rmass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
dtfm = dtf / rmass[i];
v[i][0] = 0.;
v[i][1] = 0.;
v[i][2] = 0.;
@ -604,7 +603,6 @@ void FixPAFI::initial_integrate(int /*vflag*/)
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
dtfm = dtf / mass[type[i]];
v[i][0] = 0.;
v[i][1] = 0.;
v[i][2] = 0.;

4
src/compute_angle_local.cpp
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@ -220,7 +220,7 @@ int ComputeAngleLocal::compute_angles(int flag)
Angle *angle = force->angle;
m = n = 0;
m = 0;
for (atom2 = 0; atom2 < nlocal; atom2++) {
if (!(mask[atom2] & groupbit)) continue;
@ -292,7 +292,7 @@ int ComputeAngleLocal::compute_angles(int flag)
if (tstr) input->variable->internal_set(tvar,theta);
}
for (n = 0; n < nvalues; n++) {
for (int n = 0; n < nvalues; n++) {
switch (bstyle[n]) {
case THETA:
ptr[n] = 180.0*theta/MY_PI;

3
src/compute_bond_local.cpp
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@ -299,8 +299,7 @@ int ComputeBondLocal::compute_bonds(int flag)
rsq = dx*dx + dy*dy + dz*dz;
if (btype == 0) {
engpot = fbond = 0.0;
engvib = engrot = engtrans = omegasq = vvib = 0.0;
fbond = 0.0;
} else {
if (singleflag) engpot = bond->single(btype,rsq,atom1,atom2,fbond);

6
src/fix_move.cpp
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@ -779,10 +779,8 @@ void FixMove::initial_integrate(int /*vflag*/)
if (vxvarstyle == EQUAL) v[i][0] = vx;
else v[i][0] = velocity[i][0];
if (rmass) {
dtfm = dtf / rmass[i];
x[i][0] += dtv * v[i][0];
} else {
dtfm = dtf / mass[type[i]];
x[i][0] += dtv * v[i][0];
}
} else {
@ -809,10 +807,8 @@ void FixMove::initial_integrate(int /*vflag*/)
if (vyvarstyle == EQUAL) v[i][1] = vy;
else v[i][1] = velocity[i][1];
if (rmass) {
dtfm = dtf / rmass[i];
x[i][1] += dtv * v[i][1];
} else {
dtfm = dtf / mass[type[i]];
x[i][1] += dtv * v[i][1];
}
} else {
@ -839,10 +835,8 @@ void FixMove::initial_integrate(int /*vflag*/)
if (vzvarstyle == EQUAL) v[i][2] = vz;
else v[i][2] = velocity[i][2];
if (rmass) {
dtfm = dtf / rmass[i];
x[i][2] += dtv * v[i][2];
} else {
dtfm = dtf / mass[type[i]];
x[i][2] += dtv * v[i][2];
}
} else {

2
src/lammps.cpp
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@ -506,7 +506,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
else if (strcmp(arg[inflag], "none") == 0) infile = stdin;
else infile = fopen(arg[inflag],"r");
if (infile == nullptr)
error->one(FLERR,"Cannot open input script {}: {}",arg[inflag], utils::getsyserror());
error->one(FLERR,"Cannot open input script {}: {}", arg[inflag], utils::getsyserror());
}
if ((universe->me == 0) && !helpflag)

9
src/min.cpp
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@ -959,20 +959,19 @@ double Min::fnorm_max()
double Min::total_torque()
{
double fmsq,ftotsqone,ftotsqall;
double ftotsqone,ftotsqall;
int nlocal = atom->nlocal;
double hbar = force->hplanck/MY_2PI;
double tx,ty,tz;
double **sp = atom->sp;
double **fm = atom->fm;
fmsq = ftotsqone = ftotsqall = 0.0;
ftotsqone = ftotsqall = 0.0;
for (int i = 0; i < nlocal; i++) {
tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
fmsq = tx*tx + ty*ty + tz*tz;
ftotsqone += fmsq;
ftotsqone += tx*tx + ty*ty + tz*tz;
}
// summing all fmsqtot on this replica
@ -1030,7 +1029,7 @@ double Min::max_torque()
double **sp = atom->sp;
double **fm = atom->fm;
fmsq = fmaxsqone = fmaxsqall = 0.0;
fmaxsqone = fmaxsqall = 0.0;
for (int i = 0; i < nlocal; i++) {
tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];