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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8321 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-19 14:01:40 +00:00
parent 3b8898e7e9
commit 023ccd9d7c
8 changed files with 44 additions and 6 deletions
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12
src/fix_ave_time.cpp
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@ -169,6 +169,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Illegal fix ave/time command");
if (nfreq % nevery || (nrepeat-1)*nevery >= nfreq)
error->all(FLERR,"Illegal fix ave/time command");
if (ave != RUNNING && overwrite)
error->all(FLERR,"Illegal fix ave/time command");
for (int i = 0; i < nvalues; i++) {
if (which[i] == COMPUTE && mode == SCALAR) {
@ -220,7 +222,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_array_cols)
error->all(FLERR,"Fix ave/time fix array is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq)
error->all(FLERR,"Fix for fix ave/time not computed at compatible time");
error->all(FLERR,
"Fix for fix ave/time not computed at compatible time");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
@ -281,6 +284,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
}
fprintf(fp,"\n");
}
filepos = ftell(fp);
}
delete [] title1;
@ -626,6 +630,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
// output result to file
if (fp && me == 0) {
if (overwrite) fseek(fp,filepos,SEEK_SET);
fprintf(fp,BIGINT_FORMAT,ntimestep);
for (i = 0; i < nvalues; i++) fprintf(fp," %g",vector_total[i]/norm);
fprintf(fp,"\n");
@ -764,6 +769,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
// output result to file
if (fp && me == 0) {
if (overwrite) fseek(fp,filepos,SEEK_SET);
fprintf(fp,BIGINT_FORMAT " %d\n",ntimestep,nrows);
for (i = 0; i < nrows; i++) {
fprintf(fp,"%d",i+1);
@ -821,6 +827,7 @@ void FixAveTime::options(int narg, char **arg)
mode = SCALAR;
noff = 0;
offlist = NULL;
overwrite = 0;
title1 = NULL;
title2 = NULL;
title3 = NULL;
@ -868,6 +875,9 @@ void FixAveTime::options(int narg, char **arg)
memory->grow(offlist,noff+1,"ave/time:offlist");
offlist[noff++] = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"rewrite") == 0) {
overwrite = 1;
iarg += 1;
} else if (strcmp(arg[iarg],"title1") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command");
delete [] title1;