forked from lijiext/lammps
revised documentation and added a citation trigger in .cpp file
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@ -24,7 +24,7 @@ pair_coeff * * local/density benzene_water.localdensity.table :pre
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[Description:]
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[Description:]
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The local density (LD) potential is a new potential style that is, in some
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The local density (LD) potential is a mean-field manybody potential, and, in some
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sense,a generalization of embedded atom models (EAM). The name "local density
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sense,a generalization of embedded atom models (EAM). The name "local density
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potential" arises from the fact that it assigns an energy to an atom depending
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potential" arises from the fact that it assigns an energy to an atom depending
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on the number of neighboring atoms of given type around it within a predefined
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on the number of neighboring atoms of given type around it within a predefined
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@ -32,11 +32,29 @@
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#include "memory.h"
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#include "memory.h"
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#include "error.h"
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#include "error.h"
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#include "domain.h"
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#include "domain.h"
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#include "citeme.h"
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using namespace LAMMPS_NS;
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using namespace LAMMPS_NS;
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#define MAXLINE 1024
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#define MAXLINE 1024
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static const char cite_pair_local_density[] =
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"pair_style local/density command:\n\n"
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"@Article{Sanyal16,\n"
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" author = {T.Sanyal and M.Scott Shell},\n"
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" title = {Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation},\n"
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" journal = {J.~Chem.~Phys.},\n"
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" year = 2016,\n"
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" DOI = doi.org/10.1063/1.4958629"
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"}\n\n"
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"@Article{Sanyal18,\n"
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" author = {T.Sanyal and M.Scott Shell},\n"
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" title = {Transferable coarse-grained models of liquid-liquid equilibrium using local density potentials optimized with the relative entropy},\n"
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" journal = {J.~Phys.~Chem. B},\n"
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" year = 2018,\n"
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" DOI = doi.org/10.1021/acs.jpcb.7b12446"
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"}\n\n";
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
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PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
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@ -74,6 +92,9 @@ PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
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// set comm size needed by this pair
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// set comm size needed by this pair
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comm_forward = 1;
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comm_forward = 1;
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comm_reverse = 1;
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comm_reverse = 1;
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// cite publication
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if (lmp->citeme) lmp->citeme->add(cite_pair_local_density);
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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