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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@711 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-07-02 20:05:27 +00:00
parent 03c056ccca
commit c2515c1083
5 changed files with 226 additions and 96 deletions
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35
src/dump_custom.cpp
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@ -33,7 +33,7 @@ enum{TAG,MOL,TYPE,X,Y,Z,XS,YS,ZS,XU,YU,ZU,IX,IY,IZ,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,
EPAIR,KE,ETOTAL,CENTRO,SXX,SYY,SZZ,SXY,SXZ,SYZ,
EPAIR,EBOND,KE,ETOTAL,CENTRO,SXX,SYY,SZZ,SXY,SXZ,SYZ,
COMPUTE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE};
@ -57,9 +57,11 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
// flags, IDs, and memory for compute objects dump may create
index_epair = index_ke = index_etotal = index_centro = index_stress = -1;
index_epair = index_ebond = index_ke =
index_etotal = index_centro = index_stress = -1;
style_epair = "epair/atom";
style_ebond = "ebond/atom";
style_ke = "ke/atom";
style_etotal = "etotal/atom";
style_centro = "centro/atom";
@ -79,6 +81,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
// create the requested Computes
if (index_epair >= 0) create_compute(style_epair,NULL);
if (index_ebond >= 0) create_compute(style_ebond,NULL);
if (index_ke >= 0) create_compute(style_ke,NULL);
if (index_etotal >= 0) create_compute(style_etotal,style_epair);
if (index_centro >= 0) create_compute(style_centro,NULL);
@ -122,6 +125,7 @@ DumpCustom::~DumpCustom()
// delete Compute classes if dump custom created them
if (index_epair >= 0) modify->delete_compute(id_compute[index_epair]);
if (index_ebond >= 0) modify->delete_compute(id_compute[index_ebond]);
if (index_ke >= 0) modify->delete_compute(id_compute[index_ke]);
if (index_etotal >= 0) modify->delete_compute(id_compute[index_etotal]);
if (index_centro >= 0) modify->delete_compute(id_compute[index_centro]);
@ -430,6 +434,9 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == EPAIR) {
ptr = compute[index_epair]->scalar_atom;
nstride = 1;
} else if (thresh_array[ithresh] == EBOND) {
ptr = compute[index_ebond]->scalar_atom;
nstride = 1;
} else if (thresh_array[ithresh] == KE) {
ptr = compute[index_ke]->scalar_atom;
nstride = 1;
@ -701,6 +708,10 @@ void DumpCustom::parse_fields(int narg, char **arg)
pack_choice[i] = &DumpCustom::pack_epair;
vtype[i] = DOUBLE;
index_epair = add_compute(style_epair,1);
} else if (strcmp(arg[iarg],"ebond") == 0) {
pack_choice[i] = &DumpCustom::pack_ebond;
vtype[i] = DOUBLE;
index_ebond = add_compute(style_ebond,1);
} else if (strcmp(arg[iarg],"ke") == 0) {
pack_choice[i] = &DumpCustom::pack_ke;
vtype[i] = DOUBLE;
@ -943,6 +954,12 @@ int DumpCustom::modify_param(int narg, char **arg)
index_epair = add_compute(style_epair,1);
create_compute(style_epair,NULL);
}
} else if (strcmp(arg[1],"ebond") == 0) {
thresh_array[nthresh] = EBOND;
if (index_ebond < 0) {
index_ebond = add_compute(style_ebond,1);
create_compute(style_ebond,NULL);
}
} else if (strcmp(arg[1],"ke") == 0) {
thresh_array[nthresh] = KE;
if (index_ke < 0) {
@ -1591,6 +1608,20 @@ void DumpCustom::pack_epair(int n)
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_ebond(int n)
{
double *ebond = compute[index_ebond]->scalar_atom;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = ebond[i];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_ke(int n)
{
double *ke = compute[index_ke]->scalar_atom;