revised documentation and added a citation trigger in .cpp file

This commit is contained in:
tanmoy.7989 2019-09-19 00:25:22 -07:00
parent 1631ecb3fe
commit b049b59015
2 changed files with 22 additions and 1 deletions

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@ -24,7 +24,7 @@ pair_coeff * * local/density benzene_water.localdensity.table :pre
[Description:]
The local density (LD) potential is a new potential style that is, in some
The local density (LD) potential is a mean-field manybody potential, and, in some
sense,a generalization of embedded atom models (EAM). The name "local density
potential" arises from the fact that it assigns an energy to an atom depending
on the number of neighboring atoms of given type around it within a predefined

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@ -32,11 +32,29 @@
#include "memory.h"
#include "error.h"
#include "domain.h"
#include "citeme.h"
using namespace LAMMPS_NS;
#define MAXLINE 1024
static const char cite_pair_local_density[] =
"pair_style local/density command:\n\n"
"@Article{Sanyal16,\n"
" author = {T.Sanyal and M.Scott Shell},\n"
" title = {Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation},\n"
" journal = {J.~Chem.~Phys.},\n"
" year = 2016,\n"
" DOI = doi.org/10.1063/1.4958629"
"}\n\n"
"@Article{Sanyal18,\n"
" author = {T.Sanyal and M.Scott Shell},\n"
" title = {Transferable coarse-grained models of liquid-liquid equilibrium using local density potentials optimized with the relative entropy},\n"
" journal = {J.~Phys.~Chem. B},\n"
" year = 2018,\n"
" DOI = doi.org/10.1021/acs.jpcb.7b12446"
"}\n\n";
/* ---------------------------------------------------------------------- */
PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
@ -74,6 +92,9 @@ PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
// set comm size needed by this pair
comm_forward = 1;
comm_reverse = 1;
// cite publication
if (lmp->citeme) lmp->citeme->add(cite_pair_local_density);
}
/* ----------------------------------------------------------------------