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Merge pull request #1759 from akohlmey/hybrid-exclusion-bugfix

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Consistent exclusion settings with multiple kspace-like sub-styles in pair hybrid
This commit is contained in:
Axel Kohlmeyer
2019-11-06 06:24:35 -05:00
committed by GitHub
parent ee4e6352c4 ae4764e614
commit 2bbf52073f
2 changed files with 28 additions and 3 deletions
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30
src/neighbor.cpp
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@ -34,6 +34,7 @@
#include "comm.h"
#include "force.h"
#include "pair.h"
#include "pair_hybrid.h"
#include "domain.h"
#include "group.h"
#include "modify.h"
@ -374,9 +375,32 @@ void Neighbor::init()
special_flag[3] = 1;
else special_flag[3] = 2;
if (force->kspace || force->pair_match("coul/wolf",0) ||
force->pair_match("coul/dsf",0) || force->pair_match("thole",0))
special_flag[1] = special_flag[2] = special_flag[3] = 2;
// We cannot remove special neighbors with kspace or kspace-like pair styles
// as the exclusion needs to remove the full coulomb and not the damped interaction.
// Special treatment is required for hybrid pair styles since Force::pair_match()
// will only return a non-NULL pointer if there is only one substyle of the kind.
if (force->kspace) {
special_flag[1] = special_flag[2] = special_flag[3] = 2;
} else {
PairHybrid *ph = reinterpret_cast<PairHybrid *>(force->pair_match("^hybrid",0));
if (ph) {
int flag=0;
for (int isub=0; isub < ph->nstyles; ++isub) {
if (force->pair_match("coul/wolf",0,isub)
|| force->pair_match("coul/dsf",0,isub)
|| force->pair_match("thole",0,isub))
++flag;
}
if (flag)
special_flag[1] = special_flag[2] = special_flag[3] = 2;
} else {
if (force->pair_match("coul/wolf",0)
|| force->pair_match("coul/dsf",0)
|| force->pair_match("thole",0))
special_flag[1] = special_flag[2] = special_flag[3] = 2;
}
}
// maxwt = max multiplicative factor on atom indices stored in neigh list