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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13022 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
pscrozi
2015-02-03 16:00:39 +00:00
parent 52bdcffbd2
commit 4677f0813b
2 changed files with 12 additions and 3 deletions
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14
src/MC/fix_atom_swap.cpp
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@ -89,6 +89,10 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
// random number generator, same for all procs
random_equal = new RanPark(lmp,seed);
// random number generator, not the same for all procs
random_unequal = new RanPark(lmp,seed);
// set up reneighboring
@ -124,6 +128,7 @@ void FixAtomSwap::options(int narg, char **arg)
conserve_ke_flag = 1;
semi_grand_flag = 0;
ndeltamutypes = 0;
nswaptypes = 0;
iregion = -1;
int iarg = 0;
@ -154,7 +159,6 @@ void FixAtomSwap::options(int narg, char **arg)
if (iarg+3 > narg) error->all(FLERR,"Illegal fix atom/swap command");
iarg++;
memory->create(type_list,atom->ntypes,"atom/swap:type_list");
nswaptypes = 0;
while (iarg < narg) {
if (isalpha(arg[iarg][0])) break;
type_list[nswaptypes++] = force->numeric(FLERR,arg[iarg]);
@ -183,6 +187,7 @@ FixAtomSwap::~FixAtomSwap()
memory->destroy(sqrt_mass_ratio);
if (regionflag) delete [] idregion;
delete random_equal;
delete random_unequal;
}
/* ---------------------------------------------------------------------- */
@ -321,11 +326,11 @@ int FixAtomSwap::attempt_semi_grand()
int i = pick_semi_grand_atom();
if (i >= 0) {
jswaptype = static_cast<int> (nswaptypes*random_equal->uniform());
jswaptype = static_cast<int> (nswaptypes*random_unequal->uniform());
jtype = type_list[jswaptype];
itype = atom->type[i];
while (itype == jtype) {
jswaptype = static_cast<int> (nswaptypes*random_equal->uniform());
jswaptype = static_cast<int> (nswaptypes*random_unequal->uniform());
jtype = type_list[jswaptype];
}
atom->type[i] = jtype;
@ -746,6 +751,9 @@ void FixAtomSwap::restart(char *buf)
seed = static_cast<int> (list[n++]);
random_equal->reset(seed);
seed = static_cast<int> (list[n++]);
random_unequal->reset(seed);
next_reneighbor = static_cast<int> (list[n++]);
}

1
src/MC/fix_atom_swap.h
View File

@ -81,6 +81,7 @@ class FixAtomSwap : public Fix {
int *local_swap_atom_list;
class RanPark *random_equal;
class RanPark *random_unequal;
class Compute *c_pe;