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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7177 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-10-24 17:45:39 +00:00
parent fa80bceb30
commit cb5b707c74
13 changed files with 196 additions and 615 deletions
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25
src/fix_wall.cpp
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@ -45,6 +45,7 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
nwall = 0;
int scaleflag = 1;
fldflag = 0;
int iarg = 3;
while (iarg < narg) {
@ -94,6 +95,12 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all(FLERR,"Illegal fix wall command");
iarg += 2;
} else if (strcmp(arg[iarg],"fld") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command");
if (strcmp(arg[iarg+1],"no") == 0) fldflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) fldflag = 1;
else error->all(FLERR,"Illegal fix wall command");
iarg += 2;
} else error->all(FLERR,"Illegal fix wall command");
}
@ -169,7 +176,12 @@ FixWall::~FixWall()
int FixWall::setmask()
{
int mask = 0;
mask |= POST_FORCE;
// FLD implicit needs to invoke wall forces before pair style
if (fldflag) mask != PRE_FORCE;
else mask |= POST_FORCE;
mask |= THERMO_ENERGY;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
@ -204,7 +216,7 @@ void FixWall::init()
void FixWall::setup(int vflag)
{
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
if (!fldflag) post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
post_force_respa(vflag,nlevels_respa-1,0);
@ -219,6 +231,15 @@ void FixWall::min_setup(int vflag)
post_force(vflag);
}
/* ----------------------------------------------------------------------
only called if fldflag set, in place of post_force
------------------------------------------------------------------------- */
void FixWall::pre_force(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixWall::post_force(int vflag)