Commit df61f4f5 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5447 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 43596199

src/fix_ave_atom.cpp

+27 −11
Original line number Diff line number Diff line
@@ -187,21 +187,12 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : 
      array[i][m] = 0.0;

  

  // nvalid = next step on which end_of_step does something

  // can be this timestep if multiple of peratom_freq and nrepeat = 1

  // else backup from next multiple of peratom_freq



  irepeat = 0;

  nvalid = (update->ntimestep/peratom_freq)*peratom_freq + peratom_freq;

  if (nvalid-peratom_freq == update->ntimestep && nrepeat == 1)

    nvalid = update->ntimestep;

  else

    nvalid -= (nrepeat-1)*nevery;

  if (nvalid < update->ntimestep) nvalid += peratom_freq;



  // add nvalid to all computes that store invocation times

  // since don't know a priori which are invoked by this fix

  // once in end_of_step() can set timestep for ones actually invoked



  irepeat = 0;

  nvalid = nextvalid();

  modify->addstep_compute_all(nvalid);

}
@@ -258,6 +249,14 @@ void FixAveAtom::init() 


    } else value2index[m] = -1;

  }



  // need to reset nvalid if nvalid < ntimestep b/c minimize was performed



  if (nvalid < update->ntimestep) {

    irepeat = 0;

    nvalid = nextvalid();

    modify->addstep_compute_all(nvalid);

  }

}



/* ----------------------------------------------------------------------
@@ -429,3 +428,20 @@ int FixAveAtom::unpack_exchange(int nlocal, double *buf) 
  for (int m = 0; m < nvalues; m++) array[nlocal][m] = buf[m];

  return nvalues;

}



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

   calculate nvalid = next step on which end_of_step does something

   can be this timestep if multiple of nfreq and nrepeat = 1

   else backup from next multiple of nfreq

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



int FixAveAtom::nextvalid()

{

  int nvalid = (update->ntimestep/peratom_freq)*peratom_freq + peratom_freq;

  if (nvalid-peratom_freq == update->ntimestep && nrepeat == 1)

    nvalid = update->ntimestep;

  else

    nvalid -= (nrepeat-1)*nevery;

  if (nvalid < update->ntimestep) nvalid += peratom_freq;

  return nvalid;

}

src/fix_ave_atom.h

+2 −0
Original line number Diff line number Diff line
@@ -47,6 +47,8 @@ class FixAveAtom : public Fix { 
  char **ids;



  double **array;



  int nextvalid();

};



}

src/fix_ave_correlate.cpp

+28 −11
Original line number Diff line number Diff line
@@ -280,10 +280,6 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): 
      save_corr[i][j] = corr[i][j] = 0.0;

  }



  lastindex = -1;

  firstindex = 0;

  nsample = 0;



  // this fix produces a global array



  array_flag = 1;
@@ -292,17 +288,14 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): 
  extarray = 0;



  // nvalid = next step on which end_of_step does something

  // this step if multiple of nevery, else next multiple

  // startstep is lower bound



  nvalid = update->ntimestep;

  if (startstep > nvalid) nvalid = startstep;

  if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery;



  // add nvalid to all computes that store invocation times

  // since don't know a priori which are invoked by this fix

  // once in end_of_step() can set timestep for ones actually invoked



  lastindex = -1;

  firstindex = 0;

  nsample = 0;

  nvalid = nextvalid();

  modify->addstep_compute_all(nvalid);

}
@@ -360,6 +353,16 @@ void FixAveCorrelate::init() 
      value2index[i] = ivariable;

    }

  }



  // need to reset nvalid if nvalid < ntimestep b/c minimize was performed



  if (nvalid < update->ntimestep) {

    lastindex = -1;

    firstindex = 0;

    nsample = 0;

    nvalid = nextvalid();

    modify->addstep_compute_all(nvalid);

  }

}



/* ----------------------------------------------------------------------
@@ -575,3 +578,17 @@ double FixAveCorrelate::compute_array(int i, int j) 
  else if (save_count[i]) return save_corr[i][j-2];

  return 0.0;

}



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

   nvalid = next step on which end_of_step does something

   this step if multiple of nevery, else next multiple

   startstep is lower bound

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



int FixAveCorrelate::nextvalid()

{

  int nvalid = update->ntimestep;

  if (startstep > nvalid) nvalid = startstep;

  if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery;

  return nvalid;

}

src/fix_ave_correlate.h

+1 −0
Original line number Diff line number Diff line
@@ -58,6 +58,7 @@ class FixAveCorrelate : public Fix { 
  double **save_corr;

    

  void accumulate();

  int nextvalid();

};



}

src/fix_ave_histo.cpp

+26 −10
Original line number Diff line number Diff line
@@ -477,20 +477,11 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : 
  for (int i = 0; i < nbins; i++) bin_total[i] = 0.0;



  // nvalid = next step on which end_of_step does something

  // can be this timestep if multiple of nfreq and nrepeat = 1

  // else backup from next multiple of nfreq



  nvalid = (update->ntimestep/nfreq)*nfreq + nfreq;

  if (nvalid-nfreq == update->ntimestep && nrepeat == 1)

    nvalid = update->ntimestep;

  else

    nvalid -= (nrepeat-1)*nevery;

  if (nvalid < update->ntimestep) nvalid += nfreq;



  // add nvalid to all computes that store invocation times

  // since don't know a priori which are invoked by this fix

  // once in end_of_step() can set timestep for ones actually invoked



  nvalid = nextvalid();

  modify->addstep_compute_all(nvalid);

}
@@ -550,6 +541,14 @@ void FixAveHisto::init() 
      value2index[i] = ivariable;

    }

  }



  // need to reset nvalid if nvalid < ntimestep b/c minimize was performed



  if (nvalid < update->ntimestep) {

    irepeat = 0;

    nvalid = nextvalid();

    modify->addstep_compute_all(nvalid);

  }

}



/* ----------------------------------------------------------------------
@@ -983,3 +982,20 @@ void FixAveHisto::allocate_values(int n) 
					 "ave/time:value2index");

  ids = (char **) memory->srealloc(ids,n*sizeof(char *),"ave/time:ids");

}



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

   calculate nvalid = next step on which end_of_step does something

   can be this timestep if multiple of nfreq and nrepeat = 1

   else backup from next multiple of nfreq

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



int FixAveHisto::nextvalid()

{

  int nvalid = (update->ntimestep/nfreq)*nfreq + nfreq;

  if (nvalid-nfreq == update->ntimestep && nrepeat == 1)

    nvalid = update->ntimestep;

  else

    nvalid -= (nrepeat-1)*nevery;

  if (nvalid < update->ntimestep) nvalid += nfreq;

  return nvalid;

}

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