Commit b049b590 authored by tanmoy.7989's avatar tanmoy.7989
Browse files

revised documentation and added a citation trigger in .cpp file

parent 1631ecb3
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+1 −1
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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);
}

/* ----------------------------------------------------------------------