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add citations to centroid/stress/atom

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Donatas Surblys
2022-01-05 18:45:35 +09:00
parent e5416a9fee
commit 3ff2f53ead
1 changed files with 37 additions and 0 deletions
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37
src/compute_centroid_stress_atom.cpp
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@ -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);
}
}
/* ---------------------------------------------------------------------- */