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
2023-01-13 12:31:47 -05:00
parent 8e138161af
commit 652a8804e2
13 changed files with 232 additions and 291 deletions
Download Patch File Download Diff File Expand all files Collapse all files

39
src/ntopo_improper_all.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
@ -15,14 +14,13 @@
#include "ntopo_improper_all.h"
#include "atom.h"
#include "force.h"
#include "domain.h"
#include "update.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "output.h"
#include "thermo.h"
#include "memory.h"
#include "error.h"
#include "update.h"
using namespace LAMMPS_NS;
@ -39,7 +37,7 @@ NTopoImproperAll::NTopoImproperAll(LAMMPS *lmp) : NTopo(lmp)
void NTopoImproperAll::build()
{
int i,m,atom1,atom2,atom3,atom4;
int i, m, atom1, atom2, atom3, atom4;
int nlocal = atom->nlocal;
int *num_improper = atom->num_improper;
@ -63,22 +61,19 @@ void NTopoImproperAll::build()
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
nmissing++;
if (lostbond == Thermo::ERROR)
error->one(FLERR,"Improper atoms {} {} {} {} missing on "
"proc {} at step {}",
improper_atom1[i][m],improper_atom2[i][m],
improper_atom3[i][m],improper_atom4[i][m],
me,update->ntimestep);
error->one(FLERR, "Improper atoms {} {} {} {} missing on proc {} at step {}",
improper_atom1[i][m], improper_atom2[i][m], improper_atom3[i][m],
improper_atom4[i][m], me, update->ntimestep);
continue;
}
atom1 = domain->closest_image(i,atom1);
atom2 = domain->closest_image(i,atom2);
atom3 = domain->closest_image(i,atom3);
atom4 = domain->closest_image(i,atom4);
if (newton_bond ||
(i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
atom1 = domain->closest_image(i, atom1);
atom2 = domain->closest_image(i, atom2);
atom3 = domain->closest_image(i, atom3);
atom4 = domain->closest_image(i, atom4);
if (newton_bond || (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
if (nimproperlist == maximproper) {
maximproper += DELTA;
memory->grow(improperlist,maximproper,5,"neigh_topo:improperlist");
memory->grow(improperlist, maximproper, 5, "neigh_topo:improperlist");
}
improperlist[nimproperlist][0] = atom1;
improperlist[nimproperlist][1] = atom2;
@ -89,11 +84,11 @@ void NTopoImproperAll::build()
}
}
if (cluster_check) dihedral_check(nimproperlist,improperlist);
if (cluster_check) dihedral_check(nimproperlist, improperlist);
if (lostbond == Thermo::IGNORE) return;
int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&nmissing, &all, 1, MPI_INT, MPI_SUM, world);
if (all && (me == 0))
error->warning(FLERR,"Improper atoms missing at step {}",update->ntimestep);
error->warning(FLERR, "Improper atoms missing at step {}", update->ntimestep);
}