tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Added compute_rdf.cpp

Browse Source
This commit is contained in:
Aidan Thompson
2018-10-19 18:43:04 -06:00
parent 04a4a29fcf
commit 3a735d15d4
1 changed files with 22 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

40
src/compute_rdf.cpp
View File

@ -45,7 +45,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
hist(NULL), histall(NULL), typecount(NULL), icount(NULL), jcount(NULL),
duplicates(NULL)
{
if (narg < 4 || (narg-4) % 2) error->all(FLERR,"Illegal compute rdf command");
if (narg < 4) error->all(FLERR,"Illegal compute rdf command");
array_flag = 1;
extarray = 0;
@ -77,7 +77,10 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
// pairwise args
if (nargpair == 0) npairs = 1;
else npairs = nargpair/2;
else {
if (nargpair % 2) error->all(FLERR,"Illegal compute rdf command");
npairs = nargpair/2;
}
size_array_rows = nbin;
size_array_cols = 1 + 2*npairs;
@ -93,17 +96,13 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
if (nargpair == 0) {
ilo[0] = 1; ihi[0] = ntypes;
jlo[0] = 1; jhi[0] = ntypes;
npairs = 1;
} else {
npairs = 0;
iarg = 4;
while (iarg < 4+nargpair) {
force->bounds(FLERR,arg[iarg],atom->ntypes,ilo[npairs],ihi[npairs]);
force->bounds(FLERR,arg[iarg+1],atom->ntypes,jlo[npairs],jhi[npairs]);
if (ilo[npairs] > ihi[npairs] || jlo[npairs] > jhi[npairs])
for (int ipair = 0; ipair < npairs; ipair++) {
force->bounds(FLERR,arg[iarg],atom->ntypes,ilo[ipair],ihi[ipair]);
force->bounds(FLERR,arg[iarg+1],atom->ntypes,jlo[ipair],jhi[ipair]);
if (ilo[ipair] > ihi[ipair] || jlo[ipair] > jhi[ipair])
error->all(FLERR,"Illegal compute rdf command");
npairs++;
iarg += 2;
}
}
@ -113,10 +112,13 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
for (j = 1; j <= ntypes; j++)
nrdfpair[i][j] = 0;
int ihisto;
for (int m = 0; m < npairs; m++)
for (i = ilo[m]; i <= ihi[m]; i++)
for (j = jlo[m]; j <= jhi[m]; j++)
rdfpair[nrdfpair[i][j]++][i][j] = m;
for (j = jlo[m]; j <= jhi[m]; j++) {
ihisto = nrdfpair[i][j]++;
rdfpair[ihisto][i][j] = m;
}
memory->create(hist,npairs,nbin,"rdf:hist");
memory->create(histall,npairs,nbin,"rdf:histall");
@ -347,13 +349,15 @@ void ComputeRDF::compute_array()
ibin = static_cast<int> (r*delrinv);
if (ibin >= nbin) continue;
if (ipair)
for (ihisto = 0; ihisto < ipair; ihisto++)
hist[rdfpair[ihisto][itype][jtype]][ibin] += 1.0;
for (ihisto = 0; ihisto < ipair; ihisto++) {
m = rdfpair[ihisto][itype][jtype];
hist[m][ibin] += 1.0;
}
if (newton_pair || j < nlocal) {
if (jpair)
for (ihisto = 0; ihisto < jpair; ihisto++)
hist[rdfpair[ihisto][jtype][itype]][ibin] += 1.0;
for (ihisto = 0; ihisto < jpair; ihisto++) {
m = rdfpair[ihisto][jtype][itype];
hist[m][ibin] += 1.0;
}
}
}
}