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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9295 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-01-18 16:53:13 +00:00
parent 43e422a683
commit 7866cd6a29
8 changed files with 133 additions and 78 deletions
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106
src/fix_wall.cpp
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@ -49,6 +49,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
fldflag = 0;
int pbcflag = 0;
for (int i = 0; i < 6; i++) xstr[i] = estr[i] = sstr[i] = NULL;
int iarg = 3;
while (iarg < narg) {
if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
@ -70,23 +72,41 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
wallwhich[nwall] = newwall;
if (strcmp(arg[iarg+1],"EDGE") == 0) {
wallstyle[nwall] = EDGE;
xstyle[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 (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
wallstyle[nwall] = VARIABLE;
xstyle[nwall] = VARIABLE;
int n = strlen(&arg[iarg+1][2]) + 1;
varstr[nwall] = new char[n];
strcpy(varstr[nwall],&arg[iarg+1][2]);
xstr[nwall] = new char[n];
strcpy(xstr[nwall],&arg[iarg+1][2]);
} else {
wallstyle[nwall] = CONSTANT;
xstyle[nwall] = CONSTANT;
coord0[nwall] = atof(arg[iarg+1]);
}
epsilon[nwall] = atof(arg[iarg+2]);
sigma[nwall] = atof(arg[iarg+3]);
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
estr[nwall] = new char[n];
strcpy(estr[nwall],&arg[iarg+2][2]);
estyle[nwall] = VARIABLE;
} else {
epsilon[nwall] = atof(arg[iarg+2]);
estyle[nwall] = CONSTANT;
}
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
sstr[nwall] = new char[n];
strcpy(sstr[nwall],&arg[iarg+3][2]);
sstyle[nwall] = VARIABLE;
} else {
sigma[nwall] = atof(arg[iarg+3]);
sstyle[nwall] = CONSTANT;
}
cutoff[nwall] = atof(arg[iarg+4]);
nwall++;
iarg += 5;
@ -136,11 +156,11 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
}
}
// scale factors for CONSTANT and VARIABLE walls
// scale factors for wall position for CONSTANT and VARIABLE walls
int flag = 0;
for (int m = 0; m < nwall; m++)
if (wallstyle[m] != EDGE) flag = 1;
if (xstyle[m] != EDGE) flag = 1;
if (flag) {
if (scaleflag && domain->lattice == NULL)
@ -154,18 +174,24 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
else xscale = yscale = zscale = 1.0;
for (int m = 0; m < nwall; m++) {
if (wallstyle[m] != CONSTANT) continue;
if (xstyle[m] != CONSTANT) continue;
if (wallwhich[m] < YLO) coord0[m] *= xscale;
else if (wallwhich[m] < ZLO) coord0[m] *= yscale;
else coord0[m] *= zscale;
}
}
// set varflag if any wall positions are variable
// set xflag if any wall positions are variable
// set vflag if any wall positions are variable
// set wstyle to VARIABLE if either epsilon or sigma is a variable
varflag = 0;
for (int m = 0; m < nwall; m++)
if (wallstyle[m] == VARIABLE) varflag = 1;
vflag = xflag = 0;
for (int m = 0; m < nwall; m++) {
if (xstyle[m] == VARIABLE) xflag = 1;
if (xflag || estyle[m] == VARIABLE || sstyle[m] == VARIABLE) vflag = 1;
if (estyle[m] == VARIABLE || sstyle[m] == VARIABLE) wstyle[m] = VARIABLE;
else wstyle[m] = CONSTANT;
}
eflag = 0;
for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
@ -175,8 +201,11 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
FixWall::~FixWall()
{
for (int m = 0; m < nwall; m++)
if (wallstyle[m] == VARIABLE) delete [] varstr[m];
for (int m = 0; m < nwall; m++) {
delete [] xstr[m];
delete [] estr[m];
delete [] sstr[m];
}
}
/* ---------------------------------------------------------------------- */
@ -203,12 +232,27 @@ void FixWall::init()
dt = update->dt;
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 does not exist");
if (!input->variable->equalstyle(varindex[m]))
error->all(FLERR,"Variable for fix wall is invalid style");
if (xstyle[m] == VARIABLE) {
xindex[m] = input->variable->find(xstr[m]);
if (xindex[m] < 0)
error->all(FLERR,"Variable name for fix wall does not exist");
if (!input->variable->equalstyle(xindex[m]))
error->all(FLERR,"Variable for fix wall is invalid style");
}
if (estyle[m] == VARIABLE) {
eindex[m] = input->variable->find(estr[m]);
if (eindex[m] < 0)
error->all(FLERR,"Variable name for fix wall does not exist");
if (!input->variable->equalstyle(eindex[m]))
error->all(FLERR,"Variable for fix wall is invalid style");
}
if (sstyle[m] == VARIABLE) {
sindex[m] = input->variable->find(sstr[m]);
if (sindex[m] < 0)
error->all(FLERR,"Variable name for fix wall does not exist");
if (!input->variable->equalstyle(sindex[m]))
error->all(FLERR,"Variable for fix wall is invalid style");
}
}
// setup coefficients
@ -256,23 +300,31 @@ void FixWall::post_force(int vflag)
for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
// coord = current position of wall
// evaluate variable if necessary, wrap with clear/add
// evaluate variables if necessary, wrap with clear/add
// for epsilon/sigma variables need to re-invoke precompute()
if (varflag) modify->clearstep_compute();
if (vflag) modify->clearstep_compute();
double coord;
for (int m = 0; m < nwall; m++) {
if (wallstyle[m] == VARIABLE) {
coord = input->variable->compute_equal(varindex[m]);
if (xstyle[m] == VARIABLE) {
coord = input->variable->compute_equal(xindex[m]);
if (wallwhich[m] < YLO) coord *= xscale;
else if (wallwhich[m] < ZLO) coord *= yscale;
else coord *= zscale;
} else coord = coord0[m];
if (wstyle[m] == VARIABLE) {
if (estyle[m] == VARIABLE)
epsilon[m] = input->variable->compute_equal(eindex[m]);
if (sstyle[m] == VARIABLE)
sigma[m] = input->variable->compute_equal(sindex[m]);
precompute(m);
}
wall_particle(m,wallwhich[m],coord);
}
if (varflag) modify->addstep_compute(update->ntimestep + 1);
if (vflag) modify->addstep_compute(update->ntimestep + 1);
}
/* ---------------------------------------------------------------------- */