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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1570 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-03 21:52:23 +00:00
parent 8b1e54dce5
commit b0b1da1371
2 changed files with 29 additions and 22 deletions
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47
src/fix_ave_time.cpp
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@ -92,6 +92,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
fp = NULL; fp = NULL;
ave = ONE; ave = ONE;
startstep = 0;
// optional args // optional args
@ -120,6 +121,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
} }
iarg += 2; iarg += 2;
if (ave == WINDOW) iarg++; if (ave == WINDOW) iarg++;
} else if (strcmp(arg[iarg],"start") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/time command");
startstep = atoi(arg[iarg+1]);
iarg += 2;
} else error->all("Illegal fix ave/time command"); } else error->all("Illegal fix ave/time command");
} }
@ -393,30 +398,32 @@ void FixAveTime::end_of_step()
// if ave = ONE, only single Nfreq timestep value is needed // if ave = ONE, only single Nfreq timestep value is needed
// if ave = RUNNING, combine with all previous Nfreq timestep values // if ave = RUNNING, combine with all previous Nfreq timestep values
// if ave = WINDOW, comine with nwindow most recent Nfreq timestep values // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values
if (ave == ONE) { if (update->ntimestep >= startstep) {
for (i = 0; i < nvalues; i++) vector_total[i] = vector[i]; if (ave == ONE) {
norm = 1; for (i = 0; i < nvalues; i++) vector_total[i] = vector[i];
norm = 1;
} else if (ave == RUNNING) { } else if (ave == RUNNING) {
for (i = 0; i < nvalues; i++) vector_total[i] += vector[i]; for (i = 0; i < nvalues; i++) vector_total[i] += vector[i];
norm++; norm++;
} else if (ave == WINDOW) { } else if (ave == WINDOW) {
for (i = 0; i < nvalues; i++) { for (i = 0; i < nvalues; i++) {
vector_total[i] += vector[i]; vector_total[i] += vector[i];
if (window_limit) vector_total[i] -= vector_list[iwindow][i]; if (window_limit) vector_total[i] -= vector_list[iwindow][i];
vector_list[iwindow][i] = vector[i]; vector_list[iwindow][i] = vector[i];
}
iwindow++;
if (iwindow == nwindow) {
iwindow = 0;
window_limit = 1;
}
if (window_limit) norm = nwindow;
else norm = iwindow;
} }
iwindow++;
if (iwindow == nwindow) {
iwindow = 0;
window_limit = 1;
}
if (window_limit) norm = nwindow;
else norm = iwindow;
} }
// output result to file // output result to file

2
src/fix_ave_time.h
View File

@ -37,7 +37,7 @@ class FixAveTime : public Fix {
char **ids; char **ids;
FILE *fp; FILE *fp;
int ave,nwindow,nsum; int ave,nwindow,nsum,startstep;
double *vector; double *vector;
int norm,iwindow,window_limit; int norm,iwindow,window_limit;