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update / correct suffix handling in fix pair

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This commit is contained in:
Axel Kohlmeyer
2023-01-03 14:15:12 -05:00
parent a3572b61d8
commit bcb5285ef9
2 changed files with 20 additions and 6 deletions
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9
doc/src/fix_pair.rst
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@ -1,7 +1,7 @@
.. index:: fix pair .. index:: fix pair
fix pair command fix pair command
======================= ================
Syntax Syntax
"""""" """"""
@ -47,7 +47,12 @@ These are example use cases:
The *N* argument determines how often the fix is invoked. The *N* argument determines how often the fix is invoked.
The *pstyle* argument is the name of the pair style. It can be a The *pstyle* argument is the name of the pair style. It can be a
sub-style used in a :doc:`pair_style hybrid <pair_hybrid>` command. sub-style used in a :doc:`pair_style hybrid <pair_hybrid>` command. If
there are multiple sub-styles using the same pair style, then *pstyle*
should be specified as "style:N", where *N* is the number of the
instance of the pair style you wish monitor (e.g., the first or second).
For example, *pstyle* could be specified as "pace/extrapolation" or
"amoeba" or "eam:1" or "eam:2".
One or more *name/flag* pairs of arguments follow. Each *name* is a One or more *name/flag* pairs of arguments follow. Each *name* is a
per-atom quantity which the pair style must recognize as an extraction per-atom quantity which the pair style must recognize as an extraction

17
src/fix_pair.cpp
View File

@ -36,11 +36,20 @@ FixPair::FixPair(LAMMPS *lmp, int narg, char **arg) :
if (nevery < 1) error->all(FLERR,"Illegal fix pair every value: {}", nevery); if (nevery < 1) error->all(FLERR,"Illegal fix pair every value: {}", nevery);
pairname = utils::strdup(arg[4]); pairname = utils::strdup(arg[4]);
if(lmp->suffix) { char *cptr;
strcat(pairname,"/"); int nsub = 0;
strcat(pairname,lmp->suffix); if ((cptr = strchr(pairname,':'))) {
*cptr = '\0';
nsub = utils::inumeric(FLERR,cptr+1,false,lmp);
} }
pstyle = force->pair_match(pairname,1,0);
if (lmp->suffix_enable) {
if (lmp->suffix)
pstyle = force->pair_match(fmt::format("{}/{}",pairname,lmp->suffix),1,nsub);
if ((pstyle == nullptr) && lmp->suffix2)
pstyle = force->pair_match(fmt::format("{}/{}",pairname,lmp->suffix2),1,nsub);
}
if (pstyle == nullptr) pstyle = force->pair_match(pairname,1,nsub);
if (pstyle == nullptr) error->all(FLERR,"Pair style {} for fix pair not found", pairname); if (pstyle == nullptr) error->all(FLERR,"Pair style {} for fix pair not found", pairname);
nfield = (narg-5) / 2; nfield = (narg-5) / 2;