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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1064 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-19 00:32:56 +00:00
parent 5dd0d57cb5
commit 62dd2c2e40
3 changed files with 201 additions and 77 deletions
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9
src/fix_ave_time.cpp
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@ -164,7 +164,6 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
else size_vector = modify->fix[ifix]->size_vector;
vector = new double[size_vector];
vector_total = new double[size_vector];
for (int i = 0; i < size_vector; i++) vector_total[i] = 0.0;
}
scalar_list = NULL;
@ -172,7 +171,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (sflag && ave == WINDOW) scalar_list = new double[nwindow];
if (vflag && ave == WINDOW)
vector_list = memory->create_2d_double_array(nwindow,size_vector,
"fix ave/time:vector_list");
"ave/time:vector_list");
// enable this fix to produce a global scalar and/or vector
@ -183,10 +182,13 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
else extensive = modify->fix[ifix]->extensive;
// initializations
// set scalar and vector total to zero since they accumulate
irepeat = 0;
iwindow = window_limit = 0;
norm = 0;
scalar_total = 0.0;
if (vflag) for (int i = 0; i < size_vector; i++) vector_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
@ -315,12 +317,13 @@ void FixAveTime::end_of_step()
if (irepeat < nrepeat) return;
// average the final result for the Nfreq timestep
// reset irepeat and nvalid
double repeat = nrepeat;
if (sflag) scalar /= repeat;
if (vflag) for (i = 0; i < size_vector; i++) vector[i] /= repeat;
// reset irepeat and nvalid
irepeat = 0;
nvalid = update->ntimestep+nfreq - (nrepeat-1)*nevery;