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updated sinner/dinner log output

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now logmsg displays all element params for sinner, dinner on same line (replaces only first param + ...)
This commit is contained in:
megmcca
2022-04-29 07:48:02 -06:00
committed by GitHub
parent a3e0e1a6eb
commit 2292caef38
1 changed files with 10 additions and 4 deletions
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14
src/ML-SNAP/pair_snap.cpp
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@ -688,16 +688,17 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
auto keywd = words[0];
auto keyval = words[1];
// check for keywords with one value per element
// check for keywords with more than one value per element
if (keywd == "sinner" || keywd == "dinner") {
if ((int)words.size() != nelements+1)
error->all(FLERR,"Incorrect SNAP parameter file");
// innerlogstr collects all values of sinner or dinner for log output below
if (comm->me == 0)
utils::logmesg(lmp,"SNAP keyword {} {} ... \n", keywd, keyval);
std::string innerlogstr;
int iword = 1;
if (keywd == "sinner") {
@ -705,6 +706,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
keyval = words[iword];
sinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
iword++;
innerlogstr += keyval + " ";
}
sinnerflag = 1;
} else if (keywd == "dinner") {
@ -712,9 +714,13 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
keyval = words[iword];
dinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
iword++;
innerlogstr += keyval + " ";
}
dinnerflag = 1;
}
if (comm->me == 0)
utils::logmesg(lmp,"SNAP keyword {} {} ... \n", keywd, innerlogstr);
} else {