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This commit is contained in:
To Quy-Dong
2019-11-08 10:51:24 +01:00
committed by GitHub
parent afc9627506
commit f4ff35f2ce
1 changed files with 250 additions and 240 deletions
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22
src/fix_wall_reflect.cpp
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@ -24,18 +24,24 @@
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
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");
if (strcmp(arg[2],"wall/reflect") == 0) { // child class can be stochastic
if (strcmp(arg[2],"wall/reflect/stochastic") == 0) return;// child class can be stochastic
dynamic_group_allow = 1;
@ -49,8 +55,7 @@ FixWallReflect::FixWallReflect(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+2 > narg)
error->all(FLERR,"Illegal fix wall/reflect command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/reflect command");
int newwall;
if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
@ -84,6 +89,7 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
nwall++;
iarg += 2;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal wall/reflect command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
@ -139,7 +145,8 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
for (int m = 0; m < nwall; m++)
if (wallstyle[m] == VARIABLE) varflag = 1;
}
}
/* ---------------------------------------------------------------------- */
@ -193,6 +200,8 @@ void FixWallReflect::post_integrate()
// coord = current position of wall
// evaluate variable if necessary, wrap with clear/add
if (varflag) modify->clearstep_compute();
for (int m = 0; m < nwall; m++) {
@ -203,8 +212,10 @@ void FixWallReflect::post_integrate()
else coord *= zscale;
} else coord = coord0[m];
wall_particle(m,wallwhich[m],coord);
if (varflag) modify->addstep_compute(update->ntimestep + 1);
}
}
@ -221,7 +232,7 @@ void FixWallReflect::wall_particle(int m, int which, double coord)
dim = which / 2;
side = which % 2;
for (i = 0; i < nlocal; i++) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (side == 0) {
@ -237,4 +248,3 @@ void FixWallReflect::wall_particle(int m, int which, double coord)
}
}
}
}