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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14428 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-01-12 16:24:33 +00:00
parent 05240f9467
commit fbd03b390f
4 changed files with 131 additions and 24 deletions
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88
src/fix_store.cpp
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@ -32,15 +32,15 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (narg != 6) error->all(FLERR,"Illegal fix store command");
// 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
// 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
if (strcmp(arg[3],"peratom") == 0) flavor = PERATOM;
else if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
else if (strcmp(arg[3],"peratom") == 0) flavor = PERATOM;
else error->all(FLERR,"Invalid fix store command");
// GLOBAL values are always written to restart file
@ -54,7 +54,8 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
error->all(FLERR,"Invalid fix store command");
vecflag = 0;
if (ncol == 1) vecflag = 1;
} else {
}
if (flavor == PERATOM) {
restart_peratom = force->inumeric(FLERR,arg[4]);
nvalues = force->inumeric(FLERR,arg[5]);
if (restart_peratom < 0 or restart_peratom > 1 || nvalues <= 0)
@ -66,21 +67,23 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
vstore = NULL;
astore = NULL;
// allocate vector or array
// allocate vector or array and restart buffer rbuf
// 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");
memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
}
if (flavor == PERATOM) {
grow_arrays(atom->nmax);
atom->add_callback(0);
if (restart_peratom) atom->add_callback(1);
rbuf = NULL;
}
// zero the storage
// PERATOM may be exchanged before filled by caller
// PERATOM may be comm->exchanged before filled by caller
if (flavor == GLOBAL) {
if (vecflag)
@ -99,6 +102,7 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
for (int j = 0; j < nvalues; j++)
astore[i][j] = 0.0;
}
}
/* ---------------------------------------------------------------------- */
@ -114,6 +118,7 @@ FixStore::~FixStore()
memory->destroy(vstore);
memory->destroy(astore);
memory->destroy(rbuf);
}
/* ---------------------------------------------------------------------- */
@ -124,18 +129,47 @@ int FixStore::setmask()
return mask;
}
/* ----------------------------------------------------------------------
reset size of global vector/array
invoked by caller if size is unknown at time this fix is instantiated
caller will do subsequent initialization
------------------------------------------------------------------------- */
void FixStore::reset_global(int nrow_caller, int ncol_caller)
{
memory->destroy(vstore);
memory->destroy(astore);
memory->destroy(rbuf);
vstore = NULL;
astore = NULL;
vecflag = 0;
if (ncol_caller == 1) vecflag = 1;
nrow = nrow_caller;
ncol = ncol_caller;
if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
else memory->create(astore,nrow,ncol,"fix/store:astore");
memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
}
/* ----------------------------------------------------------------------
write global array to restart file
------------------------------------------------------------------------- */
void FixStore::write_restart(FILE *fp)
{
int n = nrow*ncol;
// fill rbuf with size and vec/array values
rbuf[0] = nrow;
rbuf[1] = ncol;
if (vecflag) memcpy(&rbuf[2],vstore,nrow*sizeof(double));
else memcpy(&rbuf[2],&astore[0][0],nrow*ncol*sizeof(double));
int n = nrow*ncol + 2;
if (comm->me == 0) {
int size = n * sizeof(double);
fwrite(&size,sizeof(int),1,fp);
if (vecflag) fwrite(vstore,sizeof(double),n,fp);
else fwrite(&astore[0][0],sizeof(double),n,fp);
fwrite(rbuf,sizeof(double),n,fp);
}
}
@ -145,12 +179,36 @@ void FixStore::write_restart(FILE *fp)
void FixStore::restart(char *buf)
{
// HOWTO insure size of buf is the same
// first 2 values in buf are vec/array sizes
double *dbuf = (double *) buf;
int nrow_restart = dbuf[0];
int ncol_restart = dbuf[1];
// if size of vec/array has changed,
// means the restart file is setting size of vec or array and doing init
// because caller did not know size at time this fix was instantiated
// reallocate vstore or astore accordingly
if (nrow != nrow_restart || ncol != ncol_restart) {
memory->destroy(vstore);
memory->destroy(astore);
memory->destroy(rbuf);
vstore = NULL;
astore = NULL;
vecflag = 0;
if (ncol_restart == 1) vecflag = 1;
nrow = nrow_restart;
ncol = ncol_restart;
if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
else memory->create(astore,nrow,ncol,"fix/store:astore");
memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
}
int n = nrow*ncol;
double *dbuf = (double *) buf;
if (vecflag) memcpy(vstore,dbuf,n*sizeof(double));
else memcpy(&astore[0][0],dbuf,n*sizeof(double));
if (vecflag) memcpy(vstore,&dbuf[2],n*sizeof(double));
else memcpy(&astore[0][0],&dbuf[2],n*sizeof(double));
}
/* ----------------------------------------------------------------------