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more changes to rRESPA neighbor lists

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This commit is contained in:
Steve Plimpton
2017-10-17 17:33:01 -06:00
parent 59de1a71c8
commit 0966e14e73
41 changed files with 417 additions and 624 deletions
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23
src/npair_half_respa_bin_newton.cpp
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@ -62,22 +62,19 @@ void NPairHalfRespaBinNewton::build(NeighList *list)
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
NeighList *listinner = list->listinner;
int *ilist_inner = listinner->ilist;
int *numneigh_inner = listinner->numneigh;
int **firstneigh_inner = listinner->firstneigh;
MyPage<int> *ipage_inner = listinner->ipage;
int *ilist_inner = list->ilist_inner;
int *numneigh_inner = list->numneigh_inner;
int **firstneigh_inner = list->firstneigh_inner;
MyPage<int> *ipage_inner = list->ipage_inner;
NeighList *listmiddle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle;
MyPage<int> *ipage_middle;
int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
ilist_middle = listmiddle->ilist;
numneigh_middle = listmiddle->numneigh;
firstneigh_middle = listmiddle->firstneigh;
ipage_middle = listmiddle->ipage;
ilist_middle = list->ilist_middle;
numneigh_middle = list->numneigh_middle;
firstneigh_middle = list->firstneigh_middle;
ipage_middle = list->ipage_middle;
}
int inum = 0;
@ -231,6 +228,6 @@ void NPairHalfRespaBinNewton::build(NeighList *list)
}
list->inum = inum;
listinner->inum = inum;
if (respamiddle) listmiddle->inum = inum;
list->inum_inner = inum;
if (respamiddle) list->inum_middle = inum;
}