diff --git a/src/LEPTON/pair_lepton.cpp b/src/LEPTON/pair_lepton.cpp index 9e3381d32c..f0ccebbb44 100644 --- a/src/LEPTON/pair_lepton.cpp +++ b/src/LEPTON/pair_lepton.cpp @@ -388,8 +388,13 @@ void PairLepton::read_restart_settings(FILE *fp) void PairLepton::write_data(FILE *fp) { - for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp, "%d %s %g\n", i, expressions[type2expression[i][i]].c_str(), cut[i][i]); + 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++) + fprintf(fp, "%d %s %g\n", i, expressions[type2expression[i][i]].c_str(), cut[i][i]); + } } /* ---------------------------------------------------------------------- @@ -398,9 +403,15 @@ void PairLepton::write_data(FILE *fp) void PairLepton::write_data_all(FILE *fp) { - for (int i = 1; i <= atom->ntypes; i++) - 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]); + 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 j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %s %g\n", i, j, expressions[type2expression[i][j]].c_str(), cut[i][j]); + } } /* ---------------------------------------------------------------------- */