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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-25 21:13:51 +00:00
parent e3cf018311
commit fbb475b9cd
149 changed files with 1402 additions and 1660 deletions
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32
src/pair_morse.cpp
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@ -36,15 +36,15 @@ PairMorse::PairMorse(LAMMPS *lmp) : Pair(lmp) {}
PairMorse::~PairMorse()
{
if (allocated) {
memory->destroy_2d_int_array(setflag);
memory->destroy_2d_double_array(cutsq);
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy_2d_double_array(cut);
memory->destroy_2d_double_array(d0);
memory->destroy_2d_double_array(alpha);
memory->destroy_2d_double_array(r0);
memory->destroy_2d_double_array(morse1);
memory->destroy_2d_double_array(offset);
memory->destroy(cut);
memory->destroy(d0);
memory->destroy(alpha);
memory->destroy(r0);
memory->destroy(morse1);
memory->destroy(offset);
}
}
@ -139,19 +139,19 @@ void PairMorse::allocate()
allocated = 1;
int n = atom->ntypes;
setflag = memory->create_2d_int_array(n+1,n+1,"pair:setflag");
memory->create(setflag,n+1,n+1,"pair:setflag");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
cutsq = memory->create_2d_double_array(n+1,n+1,"pair:cutsq");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
cut = memory->create_2d_double_array(n+1,n+1,"pair:cut");
d0 = memory->create_2d_double_array(n+1,n+1,"pair:d0");
alpha = memory->create_2d_double_array(n+1,n+1,"pair:alpha");
r0 = memory->create_2d_double_array(n+1,n+1,"pair:r0");
morse1 = memory->create_2d_double_array(n+1,n+1,"pair:morse1");
offset = memory->create_2d_double_array(n+1,n+1,"pair:offset");
memory->create(cut,n+1,n+1,"pair:cut");
memory->create(d0,n+1,n+1,"pair:d0");
memory->create(alpha,n+1,n+1,"pair:alpha");
memory->create(r0,n+1,n+1,"pair:r0");
memory->create(morse1,n+1,n+1,"pair:morse1");
memory->create(offset,n+1,n+1,"pair:offset");
}
/* ----------------------------------------------------------------------