From 443ea13effa47101ab415f97ef8e40186391ed86 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Mar 2017 02:05:05 -0400
Subject: [PATCH] add image flag packing/unpacking to library/python interface
---
src/library.cpp | 29 +++++++++++++++++++++++++----
1 file changed, 25 insertions(+), 4 deletions(-)
diff --git a/src/library.cpp b/src/library.cpp
index ca3276ee8e..892818ff9c 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -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) {
--
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