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update .clang-format file from src and update files

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This commit is contained in:
Axel Kohlmeyer
2021-05-11 22:48:06 -04:00
parent 68160e3f22
commit 824dff8181
9 changed files with 34 additions and 70 deletions
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2
examples/plugins/.clang-format
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@ -16,7 +16,7 @@ BraceWrapping:
BreakBeforeBraces: Custom
BreakConstructorInitializers: AfterColon
BreakInheritanceList: AfterColon
ColumnLimit: 80
ColumnLimit: 100
IndentCaseLabels: true
IndentWidth: 2
NamespaceIndentation: Inner

12
examples/plugins/angle_zero2.cpp
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@ -53,8 +53,7 @@ void AngleZero2::compute(int eflag, int vflag)
void AngleZero2::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1))
error->all(FLERR, "Illegal angle_style command");
if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command");
if (narg == 1) {
if (strcmp("nocoeff", arg[0]) == 0)
@ -91,8 +90,7 @@ void AngleZero2::coeff(int narg, char **arg)
utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
double theta0_one = 0.0;
if (coeffflag && (narg == 2))
theta0_one = utils::numeric(FLERR, arg[1], false, lmp);
if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp);
// convert theta0 from degrees to radians
@ -131,8 +129,7 @@ void AngleZero2::read_restart(FILE *fp)
allocate();
if (comm->me == 0) {
utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp,
nullptr, error);
utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
}
MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world);
@ -144,8 +141,7 @@ void AngleZero2::read_restart(FILE *fp)
void AngleZero2::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0);
for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0);
}
/* ---------------------------------------------------------------------- */

12
examples/plugins/bond_zero2.cpp
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@ -51,8 +51,7 @@ void BondZero2::compute(int eflag, int vflag)
void BondZero2::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1))
error->all(FLERR, "Illegal bond_style command");
if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal bond_style command");
if (narg == 1) {
if (strcmp("nocoeff", arg[0]) == 0)
@ -89,8 +88,7 @@ void BondZero2::coeff(int narg, char **arg)
utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error);
double r0_one = 0.0;
if (coeffflag && (narg == 2))
r0_one = utils::numeric(FLERR, arg[1], false, lmp);
if (coeffflag && (narg == 2)) r0_one = utils::numeric(FLERR, arg[1], false, lmp);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
@ -129,8 +127,7 @@ void BondZero2::read_restart(FILE *fp)
allocate();
if (comm->me == 0) {
utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr,
error);
utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error);
}
MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world);
@ -148,8 +145,7 @@ void BondZero2::write_data(FILE *fp)
/* ---------------------------------------------------------------------- */
double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/,
double & /*fforce*/)
double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, double & /*fforce*/)
{
return 0.0;
}

3
examples/plugins/dihedral_zero2.cpp
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@ -50,8 +50,7 @@ void DihedralZero2::compute(int eflag, int vflag)
void DihedralZero2::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1))
error->all(FLERR, "Illegal dihedral_style command");
if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal dihedral_style command");
if (narg == 1) {
if (strcmp("nocoeff", arg[0]) == 0)

6
examples/plugins/fix_nve2.cpp
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@ -26,8 +26,7 @@ using namespace FixConst;
FixNVE2::FixNVE2(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
{
if (strcmp(style, "nve/sphere") != 0 && narg < 3)
error->all(FLERR, "Illegal fix nve command");
if (strcmp(style, "nve/sphere") != 0 && narg < 3) error->all(FLERR, "Illegal fix nve command");
dynamic_group_allow = 1;
time_integrate = 1;
@ -52,8 +51,7 @@ void FixNVE2::init()
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
if (strstr(update->integrate_style, "respa"))
step_respa = ((Respa *) update->integrate)->step;
if (strstr(update->integrate_style, "respa")) step_respa = ((Respa *) update->integrate)->step;
}
/* ----------------------------------------------------------------------

3
examples/plugins/improper_zero2.cpp
View File

@ -50,8 +50,7 @@ void ImproperZero2::compute(int eflag, int vflag)
void ImproperZero2::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1))
error->all(FLERR, "Illegal improper_style command");
if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal improper_style command");
if (narg == 1) {
if (strcmp("nocoeff", arg[0]) == 0)

34
examples/plugins/pair_morse2.cpp
View File

@ -110,14 +110,11 @@ void PairMorse2::compute(int eflag, int vflag)
}
if (eflag) {
evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) -
offset[itype][jtype];
evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype];
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);
}
}
}
@ -174,8 +171,7 @@ void PairMorse2::settings(int narg, char **arg)
void PairMorse2::coeff(int narg, char **arg)
{
if (narg < 5 || narg > 6)
error->all(FLERR, "Incorrect args for pair coefficients");
if (narg < 5 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo, ihi, jlo, jhi;
@ -264,20 +260,14 @@ void PairMorse2::read_restart(FILE *fp)
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0)
utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr,
error);
if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
if (setflag[i][j]) {
if (me == 0) {
utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr,
error);
utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr,
error);
utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr,
error);
utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr,
error);
utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
}
MPI_Bcast(&d0[i][j], 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world);
@ -332,15 +322,13 @@ void PairMorse2::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j],
cut[i][j]);
fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], cut[i][j]);
}
/* ---------------------------------------------------------------------- */
double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype,
double rsq, double /*factor_coul*/, double factor_lj,
double &fforce)
double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
double /*factor_coul*/, double factor_lj, double &fforce)
{
double r, dr, dexp, phi;

9
examples/plugins/pair_morse2_omp.cpp
View File

@ -27,8 +27,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) :
PairMorse2(lmp), ThrOMP(lmp, THR_PAIR)
PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : PairMorse2(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
@ -140,14 +139,12 @@ void PairMorse2OMP::eval(int iifrom, int iito, ThrData *const thr)
}
if (EFLAG) {
evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) -
offset[itype][jtype];
evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype];
evdwl *= factor_lj;
}
if (EVFLAG)
ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx,
dely, delz, thr);
ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr);
}
}
f[i].x += fxtmp;

23
examples/plugins/pair_zero2.cpp
View File

@ -85,8 +85,7 @@ void PairZero2::allocate()
void PairZero2::settings(int narg, char **arg)
{
if ((narg != 1) && (narg != 2))
error->all(FLERR, "Illegal pair_style command");
if ((narg != 1) && (narg != 2)) error->all(FLERR, "Illegal pair_style command");
cut_global = utils::numeric(FLERR, arg[0], false, lmp);
if (narg == 2) {
@ -121,8 +120,7 @@ void PairZero2::coeff(int narg, char **arg)
utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
double cut_one = cut_global;
if (coeffflag && (narg == 3))
cut_one = utils::numeric(FLERR, arg[2], false, lmp);
if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR, arg[2], false, lmp);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
@ -176,15 +174,10 @@ void PairZero2::read_restart(FILE *fp)
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0)
utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr,
error);
if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
if (setflag[i][j]) {
if (me == 0) {
utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr,
error);
}
if (me == 0) { utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); }
MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
}
}
@ -231,15 +224,13 @@ void PairZero2::write_data(FILE *fp)
void PairZero2::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp, "%d %d %g\n", i, j, cut[i][j]);
for (int j = i; j <= atom->ntypes; j++) fprintf(fp, "%d %d %g\n", i, j, cut[i][j]);
}
/* ---------------------------------------------------------------------- */
double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */,
double /* rsq */, double /*factor_coul*/,
double /* factor_lj */, double &fforce)
double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, double /* rsq */,
double /*factor_coul*/, double /* factor_lj */, double &fforce)
{
fforce = 0.0;
return 0.0;