From 846f00ce32d6e59cd7acd93b85a8d1eff4d2eea4 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Fri, 20 Jan 2023 16:58:19 -0500 Subject: [PATCH] add citation --- src/REAXFF/fix_reaxff_species.cpp | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp index caffcc08af..9bc70e7617 100644 --- a/src/REAXFF/fix_reaxff_species.cpp +++ b/src/REAXFF/fix_reaxff_species.cpp @@ -21,6 +21,7 @@ #include "atom.h" #include "atom_vec.h" +#include "citeme.h" #include "comm.h" #include "domain.h" #include "error.h" @@ -44,6 +45,17 @@ using namespace LAMMPS_NS; using namespace FixConst; +static const char cite_reaxff_species_delete[] = + "fix reaxff/species, 'delete' keyword: https://doi.org/10.1016/j.carbon.2022.11.002\n\n" + "@Article{Gissinger23,\n" + " author = {J. R. Gissinger, S. R. Zavada, J. G. Smith, J. Kemppainen, I. Gallegos, G. M. Odegard, E. J. Siochi, K. E. Wise},\n" + " title = {Predicting char yield of high-temperature resins},\n" + " journal = {Carbon},\n" + " year = 2023,\n" + " volume = 202,\n" + " pages = {336-347}\n" + "}\n\n"; + /* ---------------------------------------------------------------------- */ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : @@ -52,6 +64,8 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : x0(nullptr), BOCut(nullptr), fp(nullptr), pos(nullptr), fdel(nullptr), ele(nullptr), eletype(nullptr), filepos(nullptr), filedel(nullptr) { + if (lmp->citeme) lmp->citeme->add(cite_reaxff_species_delete); + if (narg < 7) utils::missing_cmd_args(FLERR, "fix reaxff/species", error); force_reneighbor = 1;