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@12196 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-07-22 22:52:38 +00:00
parent 76f04f7683
commit 6760d0dd57
2 changed files with 20 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
src/dump_custom.cpp
View File

@ -34,7 +34,7 @@ using namespace LAMMPS_NS;
// customize by adding keyword // customize by adding keyword
// also customize compute_atom_property.cpp // also customize compute_atom_property.cpp
enum{ID,MOL,TYPE,ELEMENT,MASS, enum{ID,MOL,PROC,TYPE,ELEMENT,MASS,
X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI, X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,
XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI, XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI,
IX,IY,IZ, IX,IY,IZ,
@ -451,6 +451,10 @@ int DumpCustom::count()
for (i = 0; i < nlocal; i++) dchoose[i] = molecule[i]; for (i = 0; i < nlocal; i++) dchoose[i] = molecule[i];
ptr = dchoose; ptr = dchoose;
nstride = 1; nstride = 1;
} else if (thresh_array[ithresh] == PROC) {
for (i = 0; i < nlocal; i++) dchoose[i] = me;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == TYPE) { } else if (thresh_array[ithresh] == TYPE) {
int *type = atom->type; int *type = atom->type;
for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; for (i = 0; i < nlocal; i++) dchoose[i] = type[i];
@ -978,6 +982,9 @@ int DumpCustom::parse_fields(int narg, char **arg)
error->all(FLERR,"Dumping an atom property that isn't allocated"); error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_molecule; pack_choice[i] = &DumpCustom::pack_molecule;
vtype[i] = INT; vtype[i] = INT;
} else if (strcmp(arg[iarg],"proc") == 0) {
pack_choice[i] = &DumpCustom::pack_proc;
vtype[i] = INT;
} else if (strcmp(arg[iarg],"type") == 0) { } else if (strcmp(arg[iarg],"type") == 0) {
pack_choice[i] = &DumpCustom::pack_type; pack_choice[i] = &DumpCustom::pack_type;
vtype[i] = INT; vtype[i] = INT;
@ -1384,6 +1391,7 @@ int DumpCustom::modify_param(int narg, char **arg)
if (strcmp(arg[1],"id") == 0) thresh_array[nthresh] = ID; if (strcmp(arg[1],"id") == 0) thresh_array[nthresh] = ID;
else if (strcmp(arg[1],"mol") == 0) thresh_array[nthresh] = MOL; else if (strcmp(arg[1],"mol") == 0) thresh_array[nthresh] = MOL;
else if (strcmp(arg[1],"proc") == 0) thresh_array[nthresh] = PROC;
else if (strcmp(arg[1],"type") == 0) thresh_array[nthresh] = TYPE; else if (strcmp(arg[1],"type") == 0) thresh_array[nthresh] = TYPE;
else if (strcmp(arg[1],"mass") == 0) thresh_array[nthresh] = MASS; else if (strcmp(arg[1],"mass") == 0) thresh_array[nthresh] = MASS;
@ -1683,6 +1691,16 @@ void DumpCustom::pack_molecule(int n)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void DumpCustom::pack_proc(int n)
{
for (int i = 0; i < nchoose; i++) {
buf[n] = me;
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_type(int n) void DumpCustom::pack_type(int n)
{ {
int *type = atom->type; int *type = atom->type;

1
src/dump_custom.h
View File

@ -117,6 +117,7 @@ class DumpCustom : public Dump {
void pack_id(int); void pack_id(int);
void pack_molecule(int); void pack_molecule(int);
void pack_proc(int);
void pack_type(int); void pack_type(int);
void pack_mass(int); void pack_mass(int);