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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5797 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-18 15:09:03 +00:00
parent b4fc6e0421
commit 159d131e37
21 changed files with 493 additions and 167 deletions
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15
src/pair_hybrid.cpp
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@ -51,6 +51,7 @@ PairHybrid::~PairHybrid()
if (allocated) {
memory->destroy_2d_int_array(setflag);
memory->destroy_2d_double_array(cutsq);
memory->destroy_2d_double_array(cutghost);
memory->destroy_2d_int_array(nmap);
memory->destroy_3d_int_array(map);
}
@ -157,6 +158,7 @@ void PairHybrid::allocate()
setflag[i][j] = 0;
cutsq = memory->create_2d_double_array(n+1,n+1,"pair:cutsq");
cutghost = memory->create_2d_double_array(n+1,n+1,"pair:cutghost");
nmap = memory->create_2d_int_array(n+1,n+1,"pair:nmap");
map = memory->create_3d_int_array(n+1,n+1,nstyles,"pair:map");
@ -187,6 +189,7 @@ void PairHybrid::settings(int narg, char **arg)
if (allocated) {
memory->destroy_2d_int_array(setflag);
memory->destroy_2d_double_array(cutsq);
memory->destroy_2d_double_array(cutghost);
memory->destroy_2d_int_array(nmap);
memory->destroy_3d_int_array(map);
}
@ -262,6 +265,7 @@ void PairHybrid::settings(int narg, char **arg)
// single_enable = 0 if any sub-style = 0
// respa_enable = 1 if any sub-style is set
// no_virial_compute = 1 if any sub-style is set
// ghostneigh = 1 if any sub-style is set
for (m = 0; m < nstyles; m++)
if (styles[m]->single_enable == 0) single_enable = 0;
@ -269,6 +273,8 @@ void PairHybrid::settings(int narg, char **arg)
if (styles[m]->respa_enable) respa_enable = 1;
for (m = 0; m < nstyles; m++)
if (styles[m]->no_virial_compute) no_virial_compute = 1;
for (m = 0; m < nstyles; m++)
if (styles[m]->ghostneigh) ghostneigh = 1;
}
/* ----------------------------------------------------------------------
@ -455,12 +461,14 @@ double PairHybrid::init_one(int i, int j)
}
// call init/mixing for all sub-styles of I,J
// set cutsq in sub-style just as pair::init_one() does
// set cutsq in sub-style just as Pair::init() does via call to init_one()
// set cutghost for I,J and J,I just as sub-style does
// sum tail corrections for I,J
// return max cutoff of all sub-styles assigned to I,J
// if no sub-styles assigned to I,J (pair_coeff none), cutmax = 0.0 returned
double cutmax = 0.0;
cutghost[i][j] = cutghost[j][i] = 0.0;
if (tail_flag) etail_ij = ptail_ij = 0.0;
nmap[j][i] = nmap[i][j];
@ -470,6 +478,9 @@ double PairHybrid::init_one(int i, int j)
double cut = styles[map[i][j][k]]->init_one(i,j);
styles[map[i][j][k]]->cutsq[i][j] =
styles[map[i][j][k]]->cutsq[j][i] = cut*cut;
if (styles[map[i][j][k]]->ghostneigh)
cutghost[i][j] = cutghost[j][i] =
MAX(cutghost[i][j],styles[map[i][j][k]]->cutghost[i][j]);
if (tail_flag) {
etail_ij += styles[map[i][j][k]]->etail_ij;
ptail_ij += styles[map[i][j][k]]->ptail_ij;
@ -491,7 +502,7 @@ void PairHybrid::modify_requests()
// loop over pair requests only
// if list is skip list and not copy, look for non-skip list of same kind
// if one exists, point at that one
// if one exists, point at that one via otherlist
// else make new non-skip request of same kind and point at that one
// don't bother to set ID for new request, since pair hybrid ignores list
// only exception is half_from_full: