jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10316 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-07-23 23:07:54 +00:00
parent 5796e10597
commit b8d24cb627
2 changed files with 18 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

25
src/dump_image.cpp
View File

@ -351,6 +351,7 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
// local data
maxbufcopy = 0;
chooseghost = NULL;
bufcopy = NULL;
}
@ -366,6 +367,8 @@ DumpImage::~DumpImage()
delete [] colorelement;
delete [] bdiamtype;
delete [] bcolortype;
memory->destroy(chooseghost);
memory->destroy(bufcopy);
}
/* ---------------------------------------------------------------------- */
@ -669,13 +672,19 @@ void DumpImage::create_image()
// communicate choose flag for ghost atoms to know if they are selected
// if bcolor/bdiam = ATOM, setup bufcopy to comm atom color/diam attributes
if (comm_forward == 3) {
if (nall > maxbufcopy) {
maxbufcopy = atom->nmax;
if (nall > maxbufcopy) {
maxbufcopy = atom->nmax;
memory->destroy(chooseghost);
memory->create(chooseghost,maxbufcopy,"dump:chooseghost");
if (comm_forward == 3) {
memory->destroy(bufcopy);
memory->create(bufcopy,maxbufcopy,2,"dump:bufcopy");
}
}
for (i = 0; i < nlocal; i++) chooseghost[i] = choose[i];
if (comm_forward == 3) {
for (i = 0; i < nlocal; i++) bufcopy[i][0] = bufcopy[i][1] = 0.0;
m = 0;
for (i = 0; i < nchoose; i++) {
@ -692,7 +701,7 @@ void DumpImage::create_image()
atom1 = clist[i];
for (m = 0; m < num_bond[atom1]; m++) {
atom2 = atom->map(bond_atom[atom1][m]);
if (atom2 < 0 || !choose[atom2]) continue;
if (atom2 < 0 || !chooseghost[atom2]) continue;
if (newton_bond == 0 && tag[atom1] > tag[atom2]) continue;
if (bond_type[atom1][m] == 0) continue;
@ -850,12 +859,12 @@ int DumpImage::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
if (comm_forward == 1) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = choose[j];
buf[m++] = chooseghost[j];
}
} else {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = choose[j];
buf[m++] = chooseghost[j];
buf[m++] = bufcopy[j][0];
buf[m++] = bufcopy[j][1];
}
@ -874,10 +883,10 @@ void DumpImage::unpack_comm(int n, int first, double *buf)
last = first + n;
if (comm_forward == 1)
for (i = first; i < last; i++) choose[i] = static_cast<int> (buf[m++]);
for (i = first; i < last; i++) chooseghost[i] = static_cast<int> (buf[m++]);
else {
for (i = first; i < last; i++) {
choose[i] = static_cast<int> (buf[m++]);
chooseghost[i] = static_cast<int> (buf[m++]);
bufcopy[i][0] = buf[m++];
bufcopy[i][1] = buf[m++];
}

1
src/dump_image.h
View File

@ -58,6 +58,7 @@ class DumpImage : public DumpCustom {
class Image *image; // class that renders each image
int *chooseghost; // extended choose array for comm
double **bufcopy; // buffer for communicating bond/atom info
int maxbufcopy;