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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@954 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-04 23:59:26 +00:00
parent 60da95b755
commit ed9ce73904
10 changed files with 404 additions and 156 deletions
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47
src/pair_hybrid.cpp
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@ -316,16 +316,10 @@ void PairHybrid::init_style()
for (istyle = 0; istyle < nstyles; istyle++) styles[istyle]->init_style();
// create skip lists for each neigh request
// any kind of list can have its skip flag set at this stage
for (i = 0; i < neighbor->nrequest; i++) {
// only relevant for half, full, gran, respaouter lists
if (neighbor->requests[i]->granhistory) continue;
if (neighbor->requests[i]->respamiddle) continue;
if (neighbor->requests[i]->respainner) continue;
if (neighbor->requests[i]->half_from_full) continue;
// find associated sub-style
for (istyle = 0; istyle < nstyles; istyle++)
@ -435,23 +429,44 @@ double PairHybrid::init_one(int i, int j)
void PairHybrid::modify_requests()
{
int i,j;
NeighRequest *irq,*jrq;
// if list is skip list, look for non-skip list of same kind
// if list is skip list and not copy, look for non-skip list of same kind
// if one exists, point at that one
// 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:
// ignore it, turn off skip, since it will derive from its skip parent
// after possible new request creation, unset skip flag and otherlist
// for these derived lists: granhistory, rRESPA inner/middle
// this prevents neighbor from treating them as skip lists
// copy list check is for pair style = hybrid/overlay
// which invokes this routine
for (i = 0; i < neighbor->nrequest; i++) {
if (neighbor->requests[i]->skip == 0) continue;
irq = neighbor->requests[i];
if (irq->skip == 0 || irq->copy) continue;
if (irq->half_from_full) {
irq->skip = 0;
continue;
}
for (j = 0; j < neighbor->nrequest; j++)
if (neighbor->requests[i]->same_kind(neighbor->requests[j]) &&
neighbor->requests[j]->skip == 0) break;
for (j = 0; j < neighbor->nrequest; j++) {
jrq = neighbor->requests[j];
if (irq->same_kind(jrq) && jrq->skip == 0) break;
}
if (j < neighbor->nrequest) neighbor->requests[i]->otherlist = j;
if (j < neighbor->nrequest) irq->otherlist = j;
else {
int irequest = neighbor->request(this);
neighbor->requests[irequest]->copy_kind(neighbor->requests[i]);
neighbor->requests[i]->otherlist = irequest;
int newrequest = neighbor->request(this);
neighbor->requests[newrequest]->copy_kind(irq);
neighbor->requests[newrequest]->dnum = irq->dnum;
irq->otherlist = newrequest;
}
if (irq->granhistory || irq->respainner || irq->respamiddle) {
irq->skip = 0;
irq->otherlist = -1;
}
}
}