diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 66dd11ac43..7e52e0a920 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -16,6 +16,7 @@ #include "angle.h" #include "atom.h" #include "bond.h" +#include "citeme.h" #include "comm.h" #include "dihedral.h" #include "error.h" @@ -34,6 +35,36 @@ using namespace LAMMPS_NS; enum { NOBIAS, BIAS }; +static const char cite_centroid_angle_improper_dihedral[] = + "compute centroid/stress/atom for angles, impropers and dihedrals:\n\n" + "@article{PhysRevE.99.051301,\n" + " title = {Application of atomic stress to compute heat flux via molecular dynamics for " + "systems with many-body interactions},\n" + " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n" + " journal = {Physical Review E},\n" + " volume = {99},\n" + " issue = {5},\n" + " pages = {051301},\n" + " year = {2019},\n" + " doi = {10.1103/PhysRevE.99.051301},\n" + " url = {https://link.aps.org/doi/10.1103/PhysRevE.99.051301}\n" + "}\n\n"; + +static const char cite_centroid_shake_rigid[] = + "compute centroid/stress/atom for constrained dynamics:\n\n" + "@article{doi:10.1063/5.0070930,\n" + " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n" + " journal = {Journal of Applied Physics},\n" + " title = {Methodology and meaning of computing heat flux via atomic stress in systems with " + "constraint dynamics},\n" + " volume = {130},\n" + " number = {21},\n" + " pages = {215104},\n" + " year = {2021},\n" + " doi = {10.1063/5.0070930},\n" + " url = {https://doi.org/10.1063/5.0070930},\n" + "}\n\n"; + /* ---------------------------------------------------------------------- */ ComputeCentroidStressAtom::ComputeCentroidStressAtom(LAMMPS *lmp, int narg, char **arg) : @@ -105,6 +136,12 @@ ComputeCentroidStressAtom::ComputeCentroidStressAtom(LAMMPS *lmp, int narg, char } nmax = 0; + + if (lmp->citeme) { + if (angleflag || dihedralflag || improperflag) + lmp->citeme->add(cite_centroid_angle_improper_dihedral); + if (fixflag) lmp->citeme->add(cite_centroid_shake_rigid); + } } /* ---------------------------------------------------------------------- */