ICODE-ADC/lammps
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modernize

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This commit is contained in:
Axel Kohlmeyer
2024-03-02 15:53:33 -05:00
parent 45e8ee1c08
commit ccdf55151d
1 changed files with 13 additions and 14 deletions
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27
src/compute_rdf.cpp
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@ -46,7 +46,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
hist(nullptr), histall(nullptr), typecount(nullptr), icount(nullptr), jcount(nullptr),
duplicates(nullptr)
{
if (narg < 4) error->all(FLERR,"Illegal compute rdf command");
if (narg < 4) utils::missing_cmd_args(FLERR,"compute rdf", error);
array_flag = 1;
extarray = 0;
@ -67,14 +67,14 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute rdf command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"compute rdf cutoff", error);
if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
error->all(FLERR, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'");
cutoff_user = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (cutoff_user <= 0.0) cutflag = 0;
else cutflag = 1;
iarg += 2;
} else error->all(FLERR,"Illegal compute rdf command");
} else error->all(FLERR,"Unknown compute rdf keyword {}", arg[iarg]);
}
// pairwise args
@ -141,17 +141,17 @@ ComputeRDF::~ComputeRDF()
{
memory->destroy(rdfpair);
memory->destroy(nrdfpair);
delete [] ilo;
delete [] ihi;
delete [] jlo;
delete [] jhi;
delete[] ilo;
delete[] ihi;
delete[] jlo;
delete[] jhi;
memory->destroy(hist);
memory->destroy(histall);
memory->destroy(array);
delete [] typecount;
delete [] icount;
delete [] jcount;
delete [] duplicates;
delete[] typecount;
delete[] icount;
delete[] jcount;
delete[] duplicates;
}
/* ---------------------------------------------------------------------- */
@ -160,8 +160,7 @@ void ComputeRDF::init()
{
if (!force->pair && !cutflag)
error->all(FLERR,"Compute rdf requires a pair style be defined "
"or cutoff specified");
error->all(FLERR,"Compute rdf requires a pair style or an explicit cutoff");
if (cutflag) {
double skin = neighbor->skin;
@ -256,7 +255,7 @@ void ComputeRDF::init_norm()
for (i = 0; i < npairs; i++) jcount[i] = scratch[i];
MPI_Allreduce(duplicates,scratch,npairs,MPI_INT,MPI_SUM,world);
for (i = 0; i < npairs; i++) duplicates[i] = scratch[i];
delete [] scratch;
delete[] scratch;
}
/* ---------------------------------------------------------------------- */