Commit 8a2cf5ce authored by Ulf R. Pedersen's avatar Ulf R. Pedersen Committed by GitHub
Browse files

reformatting and use citeme class

parent 8f79f5dd
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+21 −14
Original line number Diff line number Diff line
@@ -15,6 +15,7 @@

#include "fix_rhok.h"
#include "error.h"
#include "citeme.h"
#include "update.h"
#include "respa.h"
#include "atom.h"
@@ -29,11 +30,27 @@
using namespace LAMMPS_NS;
using namespace FixConst;

// Constructor: all the parameters to this fix specified in
// the LAMMPS input get passed in
static const char cite_flow_gauss[] =
  "Bias on the collective density field (fix rhok):\n\n"
  "@Article{pedersen_jcp139_104102_2013,\n"
  "title = {Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation},\n"
  "volume = {139},\n"
  "number = {10},\n"
  "url = {http://aip.scitation.org/doi/10.1063/1.4818747},\n"
  "doi = {10.1063/1.4818747},\n"
  "urldate = {2017-10-03},\n"
  "journal = {J. Chem. Phys.},\n"
  "author = {Pedersen, Ulf R.},\n"
  "year = {2013},\n"
  "pages = {104102}\n"
  "}\n\n";

FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv )
  : Fix( inLMP, inArgc, inArgv )
{
  
  if (lmp->citeme) lmp->citeme->add(cite_flow_gauss);
  
  // Check arguments
  if( inArgc != 8 ) 
  error->all(FLERR,"Illegal fix rhoKUmbrella command" );
@@ -87,16 +104,6 @@ FixRhok::setmask()
  return mask;
}

/*int FixRhok::setmask()
{
  int mask = 0;
  mask |= POST_FORCE;
  mask |= POST_FORCE_RESPA;
  mask |= MIN_POST_FORCE;
  return mask;
}*/


// Initializes the fix at the beginning of a run
void
FixRhok::init()