Commit 251f2804 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

make fix rhok more similar to other LAMMPS sources 

- re-indent to 2 blanks
- white space cleanup
- use force->numeric() and force->inumeric() instead of atof() and atoi()
- include system headers before local LAMMPS headers
parent f07719e9

src/USER-MISC/fix_rhok.cpp

+103 −108
Original line number Diff line number Diff line
@@ -13,24 +13,24 @@ 
   Contributing author: Ulf R. Pedersen, ulf@urp.dk

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



#include "fix_rhok.h"

#include "error.h"

#include "citeme.h"

#include "update.h"

#include "respa.h"

#include "atom.h"

#include "domain.h"



#include <stdio.h>

#include <stdlib.h>

#include <string.h>

#include <assert.h>

#include <math.h>



#include "fix_rhok.h"

#include "atom.h"

#include "domain.h"

#include "error.h"

#include "force.h"

#include "respa.h"

#include "update.h"

#include "citeme.h"



using namespace LAMMPS_NS;

using namespace FixConst;



static const char cite_flow_gauss[] =

static const char cite_fix_rhok[] =

  "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"
@@ -49,7 +49,7 @@ FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv ) 
  : Fix( inLMP, inArgc, inArgv )

{



  if (lmp->citeme) lmp->citeme->add(cite_flow_gauss);

  if (lmp->citeme) lmp->citeme->add(cite_fix_rhok);



  // Check arguments

  if( inArgc != 8 )
@@ -60,7 +60,6 @@ FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv ) 
  vector_flag = 1;         // have compute_vector...

  size_vector = 3;         // ...with this many components

  global_freq = 1;         // whose value can be computed at every timestep

  //scalar_vector_freq = 1;  // OLD lammps: whose value can be computed at every timestep

  thermo_energy = 1;       // this fix changes system's potential energy

  extscalar = 0;           // but the deltaPE might not scale with # of atoms

  extvector = 0;           // neither do the components of the vector
@@ -68,20 +67,16 @@ FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv ) 
  // Parse fix options

  int n[3];



  n[0]   = atoi( inArgv[3] );

  n[1]   = atoi( inArgv[4] );

  n[2]   = atoi( inArgv[5] );

  n[0]   = force->inumeric(FLERR,inArgv[3]);

  n[1]   = force->inumeric(FLERR,inArgv[4]);

  n[2]   = force->inumeric(FLERR,inArgv[5]);



  mK[0] = n[0]*(2*M_PI / (domain->boxhi[0] - domain->boxlo[0]));

  mK[1] = n[1]*(2*M_PI / (domain->boxhi[1] - domain->boxlo[1]));

  mK[2] = n[2]*(2*M_PI / (domain->boxhi[2] - domain->boxlo[2]));



  mKappa = atof( inArgv[6] );

  mRhoK0 = atof( inArgv[7] );

}



FixRhok::~FixRhok()

{

  mKappa = force->numeric(FLERR,inArgv[6]);

  mRhoK0 = force->numeric(FLERR,inArgv[7]);

}



// Methods that this fix implements

src/USER-MISC/fix_rhok.h

+15 −15
Original line number Diff line number Diff line
@@ -15,8 +15,8 @@ FixStyle(rhok,FixRhok) 


#else



#ifndef __FIX_RHOK__

#define __FIX_RHOK__

#ifndef LMP_FIX_RHOK_H

#define LMP_FIX_RHOK_H



#include "fix.h"
@@ -28,7 +28,7 @@ public: 
  // Constructor: all the parameters to this fix specified in

  // the LAMMPS input get passed in

  FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv );

  virtual ~FixRhok();

  virtual ~FixRhok() {};



  // Methods that this fix implements

  // --------------------------------

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