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new fix pair and dump_modify skip commands

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This commit is contained in:
Steve Plimpton
2022-07-28 12:45:20 -06:00
parent f039c00442
commit 348feddcb6
13 changed files with 206 additions and 23 deletions
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27
src/fix_pair.cpp
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@ -81,18 +81,19 @@ FixPair::FixPair(LAMMPS *lmp, int narg, char **arg) :
}
}
// extract all fields just to get number of per-atom values, ptrs may be NULL
// extract all fields just to get number of per-atom values
// returned data ptr may be NULL, if pair style has not allocated field yet
// check for recognized field cannot be done until post_force()
// also check if triggername can be extracted as a scalar value
triggerptr = new int*[nfield];
int columns,dim;
int dim;
ncols = 0;
for (int ifield = 0; ifield < nfield; ifield++) {
void *tmp = pstyle->extract(fieldname[ifield],columns);
//if (!tmp)
// error->all(FLERR,"Fix pair pair style cannot extract {}",fieldname[ifield]);
int columns = 0; // set in case fieldname not recognized by pstyle
void *pvoid = pstyle->extract(fieldname[ifield],columns);
if (columns) ncols += columns;
else ncols++;
if (trigger[ifield]) {
@ -175,12 +176,26 @@ int FixPair::setmask()
void FixPair::init()
{
// make sure pair style still exists
// insure pair style still exists
pstyle = force->pair_match(pairname,1,0);
if (pstyle == nullptr) error->all(FLERR,"Fix pair pair style not found");
}
/* ---------------------------------------------------------------------- */
void FixPair::setup(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixPair::setup_pre_force(int vflag)
{
pre_force(vflag);
}
/* ----------------------------------------------------------------------
trigger pair style computation on steps which are multiples of Nevery
------------------------------------------------------------------------- */