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enable and apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-05-22 03:29:33 -04:00
parent b407b2f239
commit 9a973e67fa
23 changed files with 196 additions and 267 deletions
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30
src/compute_bond.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -25,10 +24,9 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
emine(nullptr)
Compute(lmp, narg, arg), emine(nullptr)
{
if (narg != 3) error->all(FLERR,"Illegal compute bond command");
if (narg != 3) error->all(FLERR, "Illegal compute bond command");
vector_flag = 1;
extvector = 1;
@ -37,9 +35,8 @@ ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
// check if bond style hybrid exists
bond = dynamic_cast<BondHybrid *>( force->bond_match("hybrid"));
if (!bond)
error->all(FLERR,"Bond style for compute bond command is not hybrid");
bond = dynamic_cast<BondHybrid *>(force->bond_match("hybrid"));
if (!bond) error->all(FLERR, "Bond style for compute bond command is not hybrid");
size_vector = nsub = bond->nstyles;
emine = new double[nsub];
@ -50,8 +47,8 @@ ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
ComputeBond::~ComputeBond()
{
delete [] emine;
delete [] vector;
delete[] emine;
delete[] vector;
}
/* ---------------------------------------------------------------------- */
@ -60,11 +57,9 @@ void ComputeBond::init()
{
// recheck bond style in case it has been changed
bond = dynamic_cast<BondHybrid *>( force->bond_match("hybrid"));
if (!bond)
error->all(FLERR,"Bond style for compute bond command is not hybrid");
if (bond->nstyles != nsub)
error->all(FLERR,"Bond style for compute bond command has changed");
bond = dynamic_cast<BondHybrid *>(force->bond_match("hybrid"));
if (!bond) error->all(FLERR, "Bond style for compute bond command is not hybrid");
if (bond->nstyles != nsub) error->all(FLERR, "Bond style for compute bond command has changed");
}
/* ---------------------------------------------------------------------- */
@ -73,10 +68,9 @@ void ComputeBond::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR,"Energy was not tallied on needed timestep");
error->all(FLERR, "Energy was not tallied on needed timestep");
for (int i = 0; i < nsub; i++)
emine[i] = bond->styles[i]->energy;
for (int i = 0; i < nsub; i++) emine[i] = bond->styles[i]->energy;
MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(emine, vector, nsub, MPI_DOUBLE, MPI_SUM, world);
}