ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add citation

Browse Source
This commit is contained in:
Jacob Gissinger
2023-01-20 16:58:19 -05:00
parent ff709f5897
commit 846f00ce32
1 changed files with 14 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
src/REAXFF/fix_reaxff_species.cpp
View File

@ -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;