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This commit is contained in:
Axel Kohlmeyer
2021-06-17 16:30:49 -04:00
parent af802d18d1
commit 396b426cd1
1 changed files with 64 additions and 56 deletions
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120
src/SRD/fix_wall_srd.cpp
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@ -29,15 +29,15 @@
using namespace LAMMPS_NS;
using namespace FixConst;
enum{XLO,XHI,YLO,YHI,ZLO,ZHI};
enum{NONE,EDGE,CONSTANT,VARIABLE};
enum { XLO, XHI, YLO, YHI, ZLO, ZHI };
enum { NONE, EDGE, CONSTANT, VARIABLE };
/* ---------------------------------------------------------------------- */
FixWallSRD::FixWallSRD(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), nwall(0), fwall(nullptr), fwall_all(nullptr)
Fix(lmp, narg, arg), nwall(0), fwall(nullptr), fwall_all(nullptr)
{
if (narg < 4) error->all(FLERR,"Illegal fix wall/srd command");
if (narg < 4) error->all(FLERR, "Illegal fix wall/srd command");
// parse args
@ -46,66 +46,72 @@ FixWallSRD::FixWallSRD(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
while (iarg < narg) {
if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
(strcmp(arg[iarg],"ylo") == 0) || (strcmp(arg[iarg],"yhi") == 0) ||
(strcmp(arg[iarg],"zlo") == 0) || (strcmp(arg[iarg],"zhi") == 0)) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/srd command");
const std::string thisarg(arg[iarg]);
if ((thisarg == "xlo") || (thisarg == "ylo") || (thisarg == "zlo")
|| (thisarg == "xhi") || (thisarg == "yhi") || (thisarg == "zhi")) {
if (iarg+2 > narg) error->all(FLERR, "Illegal fix wall/srd command");
int newwall;
if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
else if (strcmp(arg[iarg],"xhi") == 0) newwall = XHI;
else if (strcmp(arg[iarg],"ylo") == 0) newwall = YLO;
else if (strcmp(arg[iarg],"yhi") == 0) newwall = YHI;
else if (strcmp(arg[iarg],"zlo") == 0) newwall = ZLO;
else if (strcmp(arg[iarg],"zhi") == 0) newwall = ZHI;
if (thisarg == "xlo") newwall = XLO;
else if (thisarg == "xhi") newwall = XHI;
else if (thisarg == "ylo") newwall = YLO;
else if (thisarg == "yhi") newwall = YHI;
else if (thisarg == "zlo") newwall = ZLO;
else if (thisarg == "zhi") newwall = ZHI;
for (int m = 0; (m < nwall) && (m < 6); m++)
if (newwall == wallwhich[m])
error->all(FLERR,"Wall defined twice in fix wall/srd command");
error->all(FLERR, "Wall defined twice in fix wall/srd command");
wallwhich[nwall] = newwall;
if (strcmp(arg[iarg+1],"EDGE") == 0) {
if (strcmp(arg[iarg+1], "EDGE") == 0) {
wallstyle[nwall] = EDGE;
int dim = wallwhich[nwall] / 2;
int side = wallwhich[nwall] % 2;
if (side == 0) coord0[nwall] = domain->boxlo[dim];
else coord0[nwall] = domain->boxhi[dim];
} else if (utils::strmatch(arg[iarg+1],"^v_")) {
if (side == 0)
coord0[nwall] = domain->boxlo[dim];
else
coord0[nwall] = domain->boxhi[dim];
} else if (utils::strmatch(arg[iarg+1], "^v_")) {
wallstyle[nwall] = VARIABLE;
varstr[nwall] = utils::strdup(arg[iarg+1]+2);
varstr[nwall] = utils::strdup(arg[iarg+1] + 2);
} else {
wallstyle[nwall] = CONSTANT;
coord0[nwall] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
coord0[nwall] = utils::numeric(FLERR, arg[iarg+1], false, lmp);
}
nwall++;
iarg += 2;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal wall/srd command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all(FLERR,"Illegal fix wall/srd command");
} else if (thisarg == "units") {
if (iarg+2 > narg) error->all(FLERR, "Illegal wall/srd command");
if (strcmp(arg[iarg+1], "box") == 0)
scaleflag = 0;
else if (strcmp(arg[iarg+1], "lattice") == 0)
scaleflag = 1;
else
error->all(FLERR, "Illegal fix wall/srd command");
iarg += 2;
} else error->all(FLERR,"Illegal fix wall/srd command");
} else
error->all(FLERR, "Illegal fix wall/srd command");
}
// error check
if (nwall == 0) error->all(FLERR,"Illegal fix wall command");
if (nwall == 0) error->all(FLERR, "Illegal fix wall command");
for (int m = 0; m < nwall; m++) {
if ((wallwhich[m] == XLO || wallwhich[m] == XHI) && domain->xperiodic)
error->all(FLERR,"Cannot use fix wall/srd in periodic dimension");
error->all(FLERR, "Cannot use fix wall/srd in periodic dimension");
if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
error->all(FLERR,"Cannot use fix wall/srd in periodic dimension");
error->all(FLERR, "Cannot use fix wall/srd in periodic dimension");
if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
error->all(FLERR,"Cannot use fix wall/srd in periodic dimension");
error->all(FLERR, "Cannot use fix wall/srd in periodic dimension");
}
for (int m = 0; m < nwall; m++)
if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->dimension == 2)
error->all(FLERR,"Cannot use fix wall/srd zlo/zhi for a 2d simulation");
error->all(FLERR, "Cannot use fix wall/srd zlo/zhi for a 2d simulation");
// setup wall force array
@ -115,8 +121,8 @@ FixWallSRD::FixWallSRD(LAMMPS *lmp, int narg, char **arg) :
global_freq = 1;
extarray = 1;
memory->create(fwall,nwall,3,"wall/srd:fwall");
memory->create(fwall_all,nwall,3,"wall/srd:fwall_all");
memory->create(fwall, nwall, 3, "wall/srd:fwall");
memory->create(fwall_all, nwall, 3, "wall/srd:fwall_all");
// scale coord for CONSTANT walls
@ -125,19 +131,22 @@ FixWallSRD::FixWallSRD(LAMMPS *lmp, int narg, char **arg) :
if (wallstyle[m] == CONSTANT) flag = 1;
if (flag) {
double xscale,yscale,zscale;
double xscale, yscale, zscale;
if (scaleflag) {
xscale = domain->lattice->xlattice;
yscale = domain->lattice->ylattice;
zscale = domain->lattice->zlattice;
}
else xscale = yscale = zscale = 1.0;
} else
xscale = yscale = zscale = 1.0;
double scale;
for (int m = 0; m < nwall; m++) {
if (wallwhich[m] < YLO) scale = xscale;
else if (wallwhich[m] < ZLO) scale = yscale;
else scale = zscale;
if (wallwhich[m] < YLO)
scale = xscale;
else if (wallwhich[m] < ZLO)
scale = yscale;
else
scale = zscale;
if (wallstyle[m] == CONSTANT) coord0[m] *= scale;
}
}
@ -146,10 +155,11 @@ FixWallSRD::FixWallSRD(LAMMPS *lmp, int narg, char **arg) :
int dimflag[3];
dimflag[0] = dimflag[1] = dimflag[2] = 0;
for (int m = 0; m < nwall; m++)
dimflag[wallwhich[m]/2] = 1;
if (dimflag[0] + dimflag[1] + dimflag[2] > 1) overlap = 1;
else overlap = 0;
for (int m = 0; m < nwall; m++) dimflag[wallwhich[m] / 2] = 1;
if (dimflag[0] + dimflag[1] + dimflag[2] > 1)
overlap = 1;
else
overlap = 0;
// set varflag if any wall positions are variable
@ -164,7 +174,7 @@ FixWallSRD::FixWallSRD(LAMMPS *lmp, int narg, char **arg) :
FixWallSRD::~FixWallSRD()
{
for (int m = 0; m < nwall; m++)
if (wallstyle[m] == VARIABLE) delete [] varstr[m];
if (wallstyle[m] == VARIABLE) delete[] varstr[m];
memory->destroy(fwall);
memory->destroy(fwall_all);
}
@ -183,16 +193,15 @@ void FixWallSRD::init()
{
int flag = 0;
for (int m = 0; m < modify->nfix; m++)
if (strcmp(modify->fix[m]->style,"srd") == 0) flag = 1;
if (!flag) error->all(FLERR,"Cannot use fix wall/srd without fix srd");
if (utils::strmatch(modify->fix[m]->style, "^srd")) flag = 1;
if (!flag) error->all(FLERR, "Cannot use fix wall/srd without fix srd");
for (int m = 0; m < nwall; m++) {
if (wallstyle[m] != VARIABLE) continue;
varindex[m] = input->variable->find(varstr[m]);
if (varindex[m] < 0)
error->all(FLERR,"Variable name for fix wall/srd does not exist");
if (varindex[m] < 0) error->all(FLERR, "Variable name for fix wall/srd does not exist");
if (!input->variable->equalstyle(varindex[m]))
error->all(FLERR,"Variable for fix wall/srd is invalid style");
error->all(FLERR, "Variable for fix wall/srd is invalid style");
}
dt = update->dt;
@ -206,9 +215,8 @@ double FixWallSRD::compute_array(int i, int j)
{
// only sum across procs one time
if (force_flag == 0) {
MPI_Allreduce(&fwall[0][0],&fwall_all[0][0],3*nwall,
MPI_DOUBLE,MPI_SUM,world);
if (!force_flag) {
MPI_Allreduce(&fwall[0][0], &fwall_all[0][0], 3 * nwall, MPI_DOUBLE, MPI_SUM, world);
force_flag = 1;
}
return fwall_all[i][j];
@ -231,7 +239,8 @@ void FixWallSRD::wall_params(int flag)
for (int m = 0; m < nwall; m++) {
if (wallstyle[m] == VARIABLE)
xnew = input->variable->compute_equal(varindex[m]);
else xnew = coord0[m];
else
xnew = coord0[m];
if (laststep < 0) {
xwall[m] = xwalllast[m] = xnew;
@ -250,8 +259,7 @@ void FixWallSRD::wall_params(int flag)
if (varflag) modify->addstep_compute(update->ntimestep + 1);
if (flag)
for (int m = 0; m < nwall; m++)
xwallhold[m] = xwall[m];
for (int m = 0; m < nwall; m++) xwallhold[m] = xwall[m];
force_flag = 0;
}