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do now write out per-type pair cutoff with kspace enabled

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This commit is contained in:
Axel Kohlmeyer
2023-01-06 12:12:13 -05:00
parent 909bbcfdbd
commit ce1e997de0
1 changed files with 16 additions and 5 deletions
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11
src/LEPTON/pair_lepton.cpp
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@ -388,9 +388,14 @@ void PairLepton::read_restart_settings(FILE *fp)
void PairLepton::write_data(FILE *fp) void PairLepton::write_data(FILE *fp)
{ {
if (pppmflag || ewaldflag || msmflag || dispersionflag || tip4pflag) {
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp, "%d %s\n", i, expressions[type2expression[i][i]].c_str());
} else {
for (int i = 1; i <= atom->ntypes; i++) for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp, "%d %s %g\n", i, expressions[type2expression[i][i]].c_str(), cut[i][i]); fprintf(fp, "%d %s %g\n", i, expressions[type2expression[i][i]].c_str(), cut[i][i]);
} }
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
proc 0 writes all pairs to data file proc 0 writes all pairs to data file
@ -398,10 +403,16 @@ void PairLepton::write_data(FILE *fp)
void PairLepton::write_data_all(FILE *fp) void PairLepton::write_data_all(FILE *fp)
{ {
if (pppmflag || ewaldflag || msmflag || dispersionflag || tip4pflag) {
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp, "%d %d %s\n", i, j, expressions[type2expression[i][j]].c_str());
} else {
for (int i = 1; i <= atom->ntypes; i++) for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++) for (int j = i; j <= atom->ntypes; j++)
fprintf(fp, "%d %d %s %g\n", i, j, expressions[type2expression[i][j]].c_str(), cut[i][j]); fprintf(fp, "%d %d %s %g\n", i, j, expressions[type2expression[i][j]].c_str(), cut[i][j]);
} }
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */