ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

enable and apply clang-format

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-05-22 07:04:35 -04:00
parent 9a973e67fa
commit cd8bef3b0b
30 changed files with 202 additions and 246 deletions
Download Patch File Download Diff File Expand all files Collapse all files

33
src/compute_improper.cpp
View File

@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -14,21 +13,20 @@
#include "compute_improper.h"
#include "update.h"
#include "error.h"
#include "force.h"
#include "improper.h"
#include "improper_hybrid.h"
#include "error.h"
#include "update.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeImproper::ComputeImproper(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 improper command");
if (narg != 3) error->all(FLERR, "Illegal compute improper command");
vector_flag = 1;
extvector = 1;
@ -37,9 +35,8 @@ ComputeImproper::ComputeImproper(LAMMPS *lmp, int narg, char **arg) :
// check if improper style hybrid exists
improper = dynamic_cast<ImproperHybrid *>( force->improper_match("hybrid"));
if (!improper)
error->all(FLERR, "Improper style for compute improper command is not hybrid");
improper = dynamic_cast<ImproperHybrid *>(force->improper_match("hybrid"));
if (!improper) error->all(FLERR, "Improper style for compute improper command is not hybrid");
size_vector = nsub = improper->nstyles;
emine = new double[nsub];
@ -50,8 +47,8 @@ ComputeImproper::ComputeImproper(LAMMPS *lmp, int narg, char **arg) :
ComputeImproper::~ComputeImproper()
{
delete [] emine;
delete [] vector;
delete[] emine;
delete[] vector;
}
/* ---------------------------------------------------------------------- */
@ -60,11 +57,10 @@ void ComputeImproper::init()
{
// recheck improper style in case it has been changed
improper = dynamic_cast<ImproperHybrid *>( force->improper_match("hybrid"));
if (!improper)
error->all(FLERR, "Improper style for compute improper command is not hybrid");
improper = dynamic_cast<ImproperHybrid *>(force->improper_match("hybrid"));
if (!improper) error->all(FLERR, "Improper style for compute improper command is not hybrid");
if (improper->nstyles != nsub)
error->all(FLERR,"Improper style for compute improper command has changed");
error->all(FLERR, "Improper style for compute improper command has changed");
}
/* ---------------------------------------------------------------------- */
@ -73,10 +69,9 @@ void ComputeImproper::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] = improper->styles[i]->energy;
for (int i = 0; i < nsub; i++) emine[i] = improper->styles[i]->energy;
MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(emine, vector, nsub, MPI_DOUBLE, MPI_SUM, world);
}