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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14424 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-01-12 00:12:15 +00:00
parent 12c8aaf29d
commit 4e199dd5bd
10 changed files with 113 additions and 59 deletions
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94
src/fix_store.cpp
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@ -22,41 +22,82 @@
using namespace LAMMPS_NS;
using namespace FixConst;
enum{GLOBAL,PERATOM};
/* ---------------------------------------------------------------------- */
FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
{
if (narg != 5) error->all(FLERR,"Illegal fix store command");
if (narg != 6) error->all(FLERR,"Illegal fix store command");
// syntax: id group style 0/1 nvalue
// 0/1 flag = not-store or store values in restart file
// 4th arg determines GLOBAL vs PERATOM values
// syntax: id group style peratom 0/1 nvalue
// 0/1 flag = not-store or store peratom values in restart file
// nvalue = # of peratom values, N=1 is vector, N>1 is array
// syntax: id group style global nrow ncol
// Nrow by Ncol array of global values
// Ncol=1 is vector, Nrow>1 is array
restart_peratom = force->inumeric(FLERR,arg[3]);
nvalues = force->inumeric(FLERR,arg[4]);
if (strcmp(arg[3],"peratom") == 0) flavor = PERATOM;
else if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
else error->all(FLERR,"Invalid fix store command");
vecflag = 0;
if (nvalues == 1) vecflag = 1;
// GLOBAL values are always written to restart file
// PERATOM restart_peratom is set by caller
// perform initial allocation of atom-based array
// register with Atom class
if (flavor == GLOBAL) {
restart_global = 1;
nrow = force->inumeric(FLERR,arg[4]);
ncol = force->inumeric(FLERR,arg[5]);
if (nrow <= 0 || ncol <= 0)
error->all(FLERR,"Invalid fix store command");
vecflag = 0;
if (ncol == 1) vecflag = 1;
} else {
restart_peratom = force->inumeric(FLERR,arg[4]);
nvalues = force->inumeric(FLERR,arg[5]);
if (restart_peratom < 0 or restart_peratom > 1 || nvalues <= 0)
error->all(FLERR,"Invalid fix store command");
vecflag = 0;
if (nvalues == 1) vecflag = 1;
}
vstore = NULL;
astore = NULL;
grow_arrays(atom->nmax);
atom->add_callback(0);
if (restart_peratom) atom->add_callback(1);
// allocate vector or array
// for PERATOM, register with Atom class
if (flavor == GLOBAL) {
if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
else memory->create(astore,nrow,ncol,"fix/store:astore");
}
if (flavor == PERATOM) {
grow_arrays(atom->nmax);
atom->add_callback(0);
if (restart_peratom) atom->add_callback(1);
}
// zero the storage
// since may be exchanged before filled by caller
// PERATOM may be exchanged before filled by caller
int nlocal = atom->nlocal;
if (vecflag)
for (int i = 0; i < nlocal; i++)
vstore[i] = 0.0;
else
for (int i = 0; i < nlocal; i++)
for (int j = 0; j < nvalues; j++)
astore[i][j] = 0.0;
if (flavor == GLOBAL) {
if (vecflag)
for (int i = 0; i < nrow; i++) vstore[i] = 0.0;
else
for (int i = 0; i < nrow; i++)
for (int j = 0; j < ncol; j++)
astore[i][j] = 0.0;
}
if (flavor == PERATOM) {
int nlocal = atom->nlocal;
if (vecflag)
for (int i = 0; i < nlocal; i++) vstore[i] = 0.0;
else
for (int i = 0; i < nlocal; i++)
for (int j = 0; j < nvalues; j++)
astore[i][j] = 0.0;
}
}
/* ---------------------------------------------------------------------- */
@ -65,8 +106,10 @@ FixStore::~FixStore()
{
// unregister callbacks to this fix from Atom class
atom->delete_callback(id,0);
if (restart_peratom) atom->delete_callback(id,1);
if (flavor == PERATOM) {
atom->delete_callback(id,0);
if (restart_peratom) atom->delete_callback(id,1);
}
memory->destroy(vstore);
memory->destroy(astore);
@ -186,7 +229,8 @@ int FixStore::size_restart(int nlocal)
double FixStore::memory_usage()
{
double bytes = atom->nmax*nvalues * sizeof(double);
double bytes;
if (flavor == GLOBAL) bytes += nrow*ncol * sizeof(double);
if (flavor == PERATOM) bytes += atom->nmax*nvalues * sizeof(double);
return bytes;
}