ICODE-ADC/lammps
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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2023-08-04 12:11:59 -04:00
parent 8eb7f56491
commit a6767c85b0
9 changed files with 31 additions and 25 deletions
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3
src/reset_atoms_id.cpp
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@ -43,7 +43,8 @@ static int compare_coords(const int, const int, void *);
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ResetAtomsID::ResetAtomsID(LAMMPS *lmp) : Command(lmp) { ResetAtomsID::ResetAtomsID(LAMMPS *lmp) : Command(lmp)
{
binlo = binhi = -1; binlo = binhi = -1;
} }

21
src/thermo.cpp
View File

@ -691,11 +691,12 @@ void Thermo::modify_params(int narg, char **arg)
utils::bounds(FLERR, arg[iarg + 1], 1, nfield_initial, nlo, nhi, error); utils::bounds(FLERR, arg[iarg + 1], 1, nfield_initial, nlo, nhi, error);
int icol = -1; int icol = -1;
for (int i = nlo - 1; i < nhi; i++) { for (int i = nlo - 1; i < nhi; i++) {
if (i < 0) icol = nfield_initial + i + 1; // doesn't happen currently if (i < 0)
else icol = i; icol = nfield_initial + i + 1; // doesn't happen currently
else
icol = i;
if (icol < 0 || (icol >= nfield_initial)) if (icol < 0 || (icol >= nfield_initial))
error->all(FLERR, "Invalid thermo_modify format argument: {}", error->all(FLERR, "Invalid thermo_modify format argument: {}", arg[iarg + 1]);
arg[iarg + 1]);
format_column_user[icol] = arg[iarg + 2]; format_column_user[icol] = arg[iarg + 2];
} }
} else { } else {
@ -1135,7 +1136,8 @@ void Thermo::check_temp(const std::string &keyword)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init temperature", error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init temperature",
keyword); keyword);
if (!temperature->is_initialized()) if (!temperature->is_initialized())
error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword); error->all(FLERR, "Thermo keyword {} cannot be invoked before initialization by a run",
keyword);
if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) { if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar(); temperature->compute_scalar();
temperature->invoked_flag |= Compute::INVOKED_SCALAR; temperature->invoked_flag |= Compute::INVOKED_SCALAR;
@ -1154,7 +1156,8 @@ void Thermo::check_pe(const std::string &keyword)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy", error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy",
keyword); keyword);
if (!pe->is_initialized()) if (!pe->is_initialized())
error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword); error->all(FLERR, "Thermo keyword {} cannot be invoked before initialization by a run",
keyword);
if (!(pe->invoked_flag & Compute::INVOKED_SCALAR)) { if (!(pe->invoked_flag & Compute::INVOKED_SCALAR)) {
pe->compute_scalar(); pe->compute_scalar();
pe->invoked_flag |= Compute::INVOKED_SCALAR; pe->invoked_flag |= Compute::INVOKED_SCALAR;
@ -1170,7 +1173,8 @@ void Thermo::check_press_scalar(const std::string &keyword)
if (!pressure) if (!pressure)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword); error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
if (!pressure->is_initialized()) if (!pressure->is_initialized())
error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword); error->all(FLERR, "Thermo keyword {} cannot be invoked before initialization by a run",
keyword);
if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) { if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
pressure->compute_scalar(); pressure->compute_scalar();
pressure->invoked_flag |= Compute::INVOKED_SCALAR; pressure->invoked_flag |= Compute::INVOKED_SCALAR;
@ -1186,7 +1190,8 @@ void Thermo::check_press_vector(const std::string &keyword)
if (!pressure) if (!pressure)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword); error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
if (!pressure->is_initialized()) if (!pressure->is_initialized())
error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword); error->all(FLERR, "Thermo keyword {} cannot be invoked before initialization by a run",
keyword);
if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) { if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector(); pressure->compute_vector();
pressure->invoked_flag |= Compute::INVOKED_VECTOR; pressure->invoked_flag |= Compute::INVOKED_VECTOR;