Commit 1c13b30a authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

small cleanup and generalization of fix flow/gauss 

- remove unused or unneeded class members
- make the code compatible with per-atom masses
- test for and abend in case of an invalid group mass

(cherry picked from commit e017b3389839ff45bc4b5c24c2c7eab1522ff528)
parent 1ab3891c

src/USER-MISC/fix_flow_gauss.cpp

+16 −5
Original line number Diff line number Diff line
@@ -51,7 +51,9 @@ FixFlowGauss::FixFlowGauss(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a 


  if (narg < 6) error->all(FLERR,"Not enough input arguments");



  dynamic_group_allow = 0;  //group which conserves momentum must also conserve particle number

  // a group which conserves momentum must also conserve particle number

  dynamic_group_allow = 0;



  scalar_flag = 1;

  vector_flag = 1;

  extscalar = 1;
@@ -118,6 +120,8 @@ void FixFlowGauss::setup(int vflag) 


  //get total mass of group

  mTot=group->mass(igroup);

  if (mTot <= 0.0)

    error->all(FLERR,"Invalid group mass in fix flow/gauss");



  post_force(vflag);

}
@@ -134,6 +138,7 @@ void FixFlowGauss::post_force(int vflag) 
  int *mask    = atom->mask;

  int *type    = atom->type;

  double *mass = atom->mass;

  double *rmass = atom->rmass;



  int nlocal   = atom->nlocal;
@@ -162,12 +167,18 @@ void FixFlowGauss::post_force(int vflag) 


  //apply added accelleration to each atom

  double f_app[3];

  peAdded=0.0;

  double peAdded=0.0;

  for( ii = 0; ii<nlocal; ii++)

    if (mask[ii] & groupbit) {

      if (rmass) {

        f_app[0] = a_app[0]*rmass[ii];

        f_app[1] = a_app[1]*rmass[ii];

        f_app[2] = a_app[2]*rmass[ii];

      } else {

        f_app[0] = a_app[0]*mass[type[ii]];

        f_app[1] = a_app[1]*mass[type[ii]];

        f_app[2] = a_app[2]*mass[type[ii]];

      }



      f[ii][0] += f_app[0]; //f_app[jj] is 0 if flow[jj] is false

      f[ii][1] += f_app[1];

src/USER-MISC/fix_flow_gauss.h

+0 −2
Original line number Diff line number Diff line
@@ -41,9 +41,7 @@ FixStyle(flow/gauss,FixFlowGauss) 
      double a_app[3];    //applied acceleration

      double mTot;        //total mass of constrained group

      double f_tot[3];    //total applied force

      double peAdded;     //total added energy per proc

      double pe_tot;      //total added energy

      bool force_flag;    //if force has been computed this timestep already

      double dt;          //timestep

      bool workflag;      //if calculate work done by fix

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