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fix whitespace issues

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This commit is contained in:
Axel Kohlmeyer
2020-01-13 22:47:06 -05:00
parent d3348371e1
commit 0a84106b23
4 changed files with 40 additions and 40 deletions
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62
src/USER-MISC/fix_wall_reflect_stochastic.cpp
View File

@ -38,8 +38,8 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
FixWallReflect(lmp, narg, arg), random(NULL)
{
if (narg < 8) error->all(FLERR,"Illegal fix wall/reflect/stochastic command");
if (domain->triclinic != 0)
if (domain->triclinic != 0)
error->all(FLERR, "Fix wall/reflect/stochastic cannot be used with "
"triclinic simulation box");
@ -52,7 +52,7 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
nwall = 0;
int scaleflag = 1;
rstyle = NONE;
if (strcmp(arg[3],"diffusive") == 0) {
rstyle = DIFFUSIVE;
arginc = 6;
@ -73,7 +73,7 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
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+arginc > narg)
if (iarg+arginc > narg)
error->all(FLERR,"Illegal fix wall/reflect/stochastic command");
int newwall;
@ -83,7 +83,7 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
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;
for (int m = 0; (m < nwall) && (m < 6); m++)
if (newwall == wallwhich[m])
error->all(FLERR,
@ -106,7 +106,7 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
for (int dir = 0; dir < 3; dir++) {
wallvel[nwall][dir]= force->numeric(FLERR,arg[iarg+dir+3]);
int dim = wallwhich[nwall] / 2;
if ((wallvel[nwall][dir] !=0) & (dir == dim))
if ((wallvel[nwall][dir] !=0) & (dir == dim))
error->all(FLERR,"The wall velocity must be tangential");
// DIFFUSIVE = no accomodation coeffs
@ -118,12 +118,12 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
else if (rstyle == MAXWELL)
wallaccom[nwall][dir]= force->numeric(FLERR,arg[iarg+6]);
}
nwall++;
iarg += arginc;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg)
if (iarg+2 > narg)
error->all(FLERR,"Illegal wall/reflect/stochastic command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
@ -147,19 +147,19 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Cannot use fix wall/reflect/stochastic "
"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/reflect/stochastic zlo/zhi "
"for a 2d simulation");
// scale factors for CONSTANT walls, VARIABLE wall is not allowed
int flag = 0;
for (int m = 0; m < nwall; m++)
if (wallstyle[m] != EDGE) flag = 1;
if (flag) {
if (scaleflag) {
xscale = domain->lattice->xlattice;
@ -167,7 +167,7 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
zscale = domain->lattice->zlattice;
}
else xscale = yscale = zscale = 1.0;
for (int m = 0; m < nwall; m++) {
if (wallstyle[m] != CONSTANT) continue;
if (wallwhich[m] < YLO) coord0[m] *= xscale;
@ -211,7 +211,7 @@ void FixWallReflectStochastic::wall_particle(int m, int which, double coord)
for (i = 0; i < nlocal; i++) {
if (!(mask[i] & groupbit)) continue;
sign = 0;
if ((side == 0) & (x[i][dim] < coord)) sign = 1;
else if ((side == 1) & (x[i][dim] > coord)) sign = -1;
@ -222,33 +222,33 @@ void FixWallReflectStochastic::wall_particle(int m, int which, double coord)
if (rmass) theta = force->boltz*walltemp[m]/(rmass[i]*force->mvv2e);
else theta = force->boltz*walltemp[m]/(mass[type[i]]*force->mvv2e);
factor = sqrt(theta);
// time travelling after collision
timecol = (x[i][dim]-coord) / v[i][dim];
timecol = (x[i][dim]-coord) / v[i][dim];
// only needed for Maxwell model
if (rstyle == MAXWELL) difftest = random->uniform();
for (dir = 0; dir < 3; dir++) {
// pushing back atoms to wall position, assign new reflected velocity
x[i][dir] -= v[i][dir]*timecol;
x[i][dir] -= v[i][dir]*timecol;
// diffusive reflection
if (rstyle == DIFFUSIVE) {
if (dir != dim)
if (dir != dim)
v[i][dir] = wallvel[m][dir] + random->gaussian(0,factor);
else v[i][dir] = sign*random->rayleigh(factor);
// Maxwell reflection
} else if (rstyle == MAXWELL) {
if (difftest < wallaccom[m][dir]) {
if (dir != dim)
if (dir != dim)
v[i][dir] = wallvel[m][dir] + random->gaussian(0,factor);
else v[i][dir] = sign*random->rayleigh(factor);
} else {
@ -259,16 +259,16 @@ void FixWallReflectStochastic::wall_particle(int m, int which, double coord)
} else if (rstyle == CCL) {
if (dir != dim)
v[i][dir] = wallvel[m][dir] +
random->gaussian((1-wallaccom[m][dir]) *
v[i][dir] = wallvel[m][dir] +
random->gaussian((1-wallaccom[m][dir]) *
(v[i][dir] - wallvel[m][dir]),
sqrt((2-wallaccom[m][dir]) *
sqrt((2-wallaccom[m][dir]) *
wallaccom[m][dir]*theta));
else v[i][dir] = random->besselexp(theta,wallaccom[m][dir],v[i][dir]);
}
// update new position due to the new velocity
if (dir != dim) x[i][dir] += v[i][dir]*timecol;
else x[i][dir] = coord + v[i][dir]*timecol;
}

2
src/fix_wall_reflect.cpp
View File

@ -32,7 +32,7 @@ using namespace FixConst;
FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
nwall(0)
{
{
if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command");
// let child class process all args

2
src/fix_wall_reflect.h
View File

@ -34,7 +34,7 @@ class FixWallReflect : public Fix {
int setmask();
void init();
void post_integrate();
protected:
int nwall;
int wallwhich[6],wallstyle[6];

14
src/random_mars.cpp
View File

@ -120,7 +120,7 @@ double RanMars::gaussian()
------------------------------------------------------------------------- */
double RanMars::gaussian(double mu, double sigma)
{
{
double v1;
v1 = mu+sigma*gaussian();
return v1;
@ -133,7 +133,7 @@ double RanMars::gaussian(double mu, double sigma)
double RanMars::rayleigh(double sigma)
{
double first,v1;
if (sigma <= 0) error->all(FLERR,"Invalid Rayleigh parameter");
v1 = uniform();
@ -151,17 +151,17 @@ double RanMars::besselexp(double theta, double alpha, double cp)
if (theta < 0.0 || alpha < 0.0 || alpha < 1.0)
error->all(FLERR,"Invalid Bessel exponential distribution parameters");
v1 = uniform();
v2 = uniform();
if (cp < 0.0)
first = sqrt((1.0-alpha)*cp*cp - 2.0*alpha*theta*log(v1) +
2.0*sqrt(-2.0*theta*(1.0-alpha)*alpha*log(v1)) *
first = sqrt((1.0-alpha)*cp*cp - 2.0*alpha*theta*log(v1) +
2.0*sqrt(-2.0*theta*(1.0-alpha)*alpha*log(v1)) *
cos(2.0*MathConst::MY_PI*v2)*cp);
else
first = -sqrt((1.0-alpha)*cp*cp - 2.0*alpha*theta*log(v1) -
2.0*sqrt(-2.0*theta*(1.0-alpha)*alpha*log(v1)) *
first = -sqrt((1.0-alpha)*cp*cp - 2.0*alpha*theta*log(v1) -
2.0*sqrt(-2.0*theta*(1.0-alpha)*alpha*log(v1)) *
cos(2.0*MathConst::MY_PI*v2)*cp);
return first;