Commit 42f18bf0 authored by pscrozi's avatar pscrozi
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2916 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent fc5ef00c

src/fix_heat.cpp

+8 −1
Original line number Diff line number Diff line
@@ -76,7 +76,7 @@ void FixHeat::end_of_step() 
  double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2];

  double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal);

  if (escale < 0.0) error->all("Fix heat kinetic energy went negative");

  double r = sqrt(escale);

  r = sqrt(escale);



  vsub[0] = (r-1.0) * vcm[0];

  vsub[1] = (r-1.0) * vcm[1];
@@ -89,3 +89,10 @@ void FixHeat::end_of_step() 
      v[i][2] = r*v[i][2] - vsub[2];

    }

}



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



double FixHeat::compute_scalar()

{

  return r;

}

src/fix_heat.h

+2 −0
Original line number Diff line number Diff line
@@ -24,10 +24,12 @@ class FixHeat : public Fix { 
  int setmask();

  void init();

  void end_of_step();

  double compute_scalar();



 private:

  double heat;

  double masstotal;

  double r;

};



}

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