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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2330 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-05 22:26:08 +00:00
parent e1f72f6d3a
commit 0cc1d090f4
90 changed files with 1129 additions and 779 deletions
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19
src/fix_ave_spatial.cpp
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@ -38,7 +38,6 @@ enum{BOX,LATTICE,REDUCED};
enum{ONE,RUNNING,WINDOW};
#define BIG 1000000000
#define INVOKED_PERATOM 4 // same as in computes
/* ---------------------------------------------------------------------- */
@ -50,6 +49,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
MPI_Comm_rank(world,&me);
no_change_box = 1;
time_depend = 1;
nevery = atoi(arg[3]);
nrepeat = atoi(arg[4]);
@ -150,7 +150,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
// optional args
normflag = ALL;
scaleflag = BOX;
scaleflag = LATTICE;
fp = NULL;
ave = ONE;
@ -315,9 +315,9 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
nvalid -= (nrepeat-1)*nevery;
if (nvalid < update->ntimestep) nvalid += nfreq;
// add nvalid to ALL computes that store invocation times
// 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 just set timestep for ones actually invoked
// once in end_of_step() can set timestep for ones actually invoked
modify->addstep_compute_all(nvalid);
}
@ -417,7 +417,8 @@ void FixAveSpatial::end_of_step()
// skip if not step which requires doing something
if (update->ntimestep != nvalid) return;
int ntimestep = update->ntimestep;
if (ntimestep != nvalid) return;
// if computing the first sample, setup layers
// compute current origin = boundary for some layer
@ -621,7 +622,8 @@ void FixAveSpatial::end_of_step()
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (!(compute->invoked & INVOKED_PERATOM)) compute->compute_peratom();
if (compute->invoked_peratom != ntimestep) compute->compute_peratom();
compute->invoked_flag = 1;
double *scalar = compute->scalar_atom;
double **vector = compute->vector_atom;
int jm1 = j - 1;
@ -699,7 +701,7 @@ void FixAveSpatial::end_of_step()
}
irepeat = 0;
nvalid = update->ntimestep+nfreq - (nrepeat-1)*nevery;
nvalid = ntimestep+nfreq - (nrepeat-1)*nevery;
modify->addstep_compute(nvalid);
// time average across samples
@ -782,7 +784,7 @@ void FixAveSpatial::end_of_step()
// output result to file
if (fp && me == 0) {
fprintf(fp,"%d %d\n",update->ntimestep,nlayers);
fprintf(fp,"%d %d\n",ntimestep,nlayers);
for (m = 0; m < nlayers; m++) {
fprintf(fp," %d %g %g",m+1,coord[m],count_total[m]/norm);
for (i = 0; i < nvalues; i++) fprintf(fp," %g",values_total[m][i]/norm);
@ -803,6 +805,7 @@ double FixAveSpatial::compute_vector(int n)
int ivalue = n % nvalues;
int ilayer = n / nvalues;
if (ilayer >= nlayers) return 0.0;
if (values_total == NULL) return 0.0;
return values_total[ilayer][ivalue]/norm;
}