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add image flag packing/unpacking to library/python interface

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This commit is contained in:
Axel Kohlmeyer
2017-03-28 02:05:05 -04:00
parent 3dfe4505dd
commit 443ea13eff
1 changed files with 25 additions and 4 deletions
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29
src/library.cpp
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@ -773,7 +773,9 @@ void lammps_gather_atoms(void *ptr, char *name,
if (type == 0) {
int *vector = NULL;
int **array = NULL;
if (count == 1) vector = (int *) vptr;
const int imgunpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgunpack) vector = (int *) vptr;
else array = (int **) vptr;
int *copy;
@ -786,11 +788,19 @@ void lammps_gather_atoms(void *ptr, char *name,
if (count == 1)
for (i = 0; i < nlocal; i++)
copy[tag[i]-1] = vector[i];
else
else if (imgunpack) {
for (i = 0; i < nlocal; i++) {
offset = count*(tag[i]-1);
const int image = vector[i];
copy[offset++] = (image & IMGMASK) - IMGMAX;
copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX;
copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX;
}
} else
for (i = 0; i < nlocal; i++) {
offset = count*(tag[i]-1);
for (j = 0; j < count; j++)
copy[offset++] = array[i][0];
copy[offset++] = array[i][j];
}
MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world);
@ -874,7 +884,9 @@ void lammps_scatter_atoms(void *ptr, char *name,
if (type == 0) {
int *vector = NULL;
int **array = NULL;
if (count == 1) vector = (int *) vptr;
const int imgpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgpack) vector = (int *) vptr;
else array = (int **) vptr;
int *dptr = (int *) data;
@ -882,6 +894,15 @@ void lammps_scatter_atoms(void *ptr, char *name,
for (i = 0; i < natoms; i++)
if ((m = lmp->atom->map(i+1)) >= 0)
vector[m] = dptr[i];
} else if (imgpack) {
for (i = 0; i < natoms; i++)
if ((m = lmp->atom->map(i+1)) >= 0) {
offset = count*i;
int image = dptr[offset++] + IMGMAX;
image += (dptr[offset++] + IMGMAX) << IMGBITS;
image += (dptr[offset++] + IMGMAX) << IMG2BITS;
vector[m] = image;
}
} else {
for (i = 0; i < natoms; i++)
if ((m = lmp->atom->map(i+1)) >= 0) {