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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11978 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-05-13 15:23:13 +00:00
parent d17e06c479
commit 6c06a66ae7
25 changed files with 512 additions and 2004 deletions
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61
src/fix_balance.cpp
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@ -27,12 +27,14 @@
using namespace LAMMPS_NS;
using namespace FixConst;
enum{SHIFT,RCB};
/* ---------------------------------------------------------------------- */
FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 7) error->all(FLERR,"Illegal fix balance command");
if (narg < 6) error->all(FLERR,"Illegal fix balance command");
box_change_domain = 1;
scalar_flag = 1;
@ -47,23 +49,24 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
int dimension = domain->dimension;
nevery = force->inumeric(FLERR,arg[3]);
if (strlen(arg[4]) > 3) error->all(FLERR,"Illegal fix balance command");
strcpy(bstr,arg[4]);
nitermax = force->inumeric(FLERR,arg[5]);
thresh = force->numeric(FLERR,arg[6]);
if (nevery < 0) error->all(FLERR,"Illegal fix balance command");
thresh = force->numeric(FLERR,arg[4]);
if (nevery < 0 || nitermax <= 0 || thresh < 1.0)
error->all(FLERR,"Illegal fix balance command");
if (strcmp(arg[5],"shift") == 0) lbstyle = SHIFT;
else if (strcmp(arg[5],"rcb") == 0) lbstyle = RCB;
else error->all(FLERR,"Illegal fix balance command");
int blen = strlen(bstr);
for (int i = 0; i < blen; i++) {
if (bstr[i] != 'x' && bstr[i] != 'y' && bstr[i] != 'z')
error->all(FLERR,"Fix balance string is invalid");
if (bstr[i] == 'z' && dimension == 2)
error->all(FLERR,"Fix balance string is invalid for 2d simulation");
for (int j = i+1; j < blen; j++)
if (bstr[i] == bstr[j])
error->all(FLERR,"Fix balance string is invalid");
int iarg = 5;
if (lbstyle == SHIFT) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix balance command");
strcpy(bstr,arg[iarg+1]);
nitermax = force->inumeric(FLERR,arg[iarg+2]);
if (nitermax <= 0) error->all(FLERR,"Illegal fix balance command");
stopthresh = force->numeric(FLERR,arg[iarg+3]);
if (stopthresh < 1.0) error->all(FLERR,"Illegal fix balance command");
iarg += 4;
} else if (lbstyle == RCB) {
iarg++;
}
// optional args
@ -71,7 +74,6 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
int outarg = 0;
fp = NULL;
int iarg = 7;
while (iarg < narg) {
if (strcmp(arg[iarg],"out") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix balance command");
@ -80,11 +82,27 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
} else error->all(FLERR,"Illegal fix balance command");
}
// error check
if (lbstyle == SHIFT) {
int blen = strlen(bstr);
for (int i = 0; i < blen; i++) {
if (bstr[i] != 'x' && bstr[i] != 'y' && bstr[i] != 'z')
error->all(FLERR,"Fix balance shift string is invalid");
if (bstr[i] == 'z' && dimension == 2)
error->all(FLERR,"Fix balance shift string is invalid");
for (int j = i+1; j < blen; j++)
if (bstr[i] == bstr[j])
error->all(FLERR,"Fix balance shift string is invalid");
}
}
// create instance of Balance class and initialize it with params
// NOTE: do I need Balance instance if RCB?
// create instance of Irregular class
balance = new Balance(lmp);
balance->dynamic_setup(bstr,nitermax,thresh);
if (lbstyle == SHIFT) balance->shift_setup(bstr,nitermax,thresh);
irregular = new Irregular(lmp);
// output file
@ -216,13 +234,18 @@ void FixBalance::pre_neighbor()
void FixBalance::rebalance()
{
imbprev = imbnow;
itercount = balance->dynamic();
if (lbstyle == SHIFT) {
itercount = balance->shift();
} else if (lbstyle == RCB) {
}
// output of final result
if (fp) balance->dumpout(update->ntimestep,fp);
// reset comm->uniform flag
// NOTE: this needs to change with RCB
comm->uniform = 0;