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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1006 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-10-10 23:17:58 +00:00
parent af2fb61311
commit 1e9b21a8f8
2 changed files with 44 additions and 9 deletions
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48
src/fix_ave_time.cpp
View File

@ -35,6 +35,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 10) error->all("Illegal fix ave/time command");
MPI_Comm_rank(world,&me);
nevery = atoi(arg[3]);
nrepeat = atoi(arg[4]);
nfreq = atoi(arg[5]);
@ -49,8 +51,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
int flag = atoi(arg[8]);
MPI_Comm_rank(world,&me);
if (me == 0) {
if (strcmp(arg[9],"NULL") == 0) fp = NULL;
else if (me == 0) {
fp = fopen(arg[9],"w");
if (fp == NULL) {
char str[128];
@ -104,7 +106,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
// print header into file
if (me == 0) {
if (fp && me == 0) {
if (which == COMPUTE)
fprintf(fp,"Time-averaged data for fix %s, group %s, and compute %s\n",
id,group->names[modify->compute[icompute]->igroup],id);
@ -126,6 +128,18 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
vector = new double[size_vector];
}
// enable this fix to produce a global scalar and/or vector
// initialize values to 0.0 since thermo may call them on first step
if (sflag) scalar_flag = 1;
if (vflag) vector_flag = 1;
scalar_vector_freq = nfreq;
if (which == COMPUTE) extensive = modify->compute[icompute]->extensive;
else extensive = modify->fix[ifix]->extensive;
scalar = 0.0;
for (int i = 0; i < size_vector; i++) vector[i] = 0.0;
// nvalid = next step on which end_of_step does something
irepeat = 0;
@ -140,7 +154,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
FixAveTime::~FixAveTime()
{
delete [] id;
if (me == 0) fclose(fp);
if (fp && me == 0) fclose(fp);
delete [] compute;
delete [] vector;
}
@ -237,12 +251,14 @@ void FixAveTime::end_of_step()
if (irepeat == nrepeat) {
double repeat = nrepeat;
if (sflag) scalar /= repeat;
if (vflag) for (i = 0; i < size_vector; i++) vector[i] /= repeat;
if (me == 0) {
if (fp && me == 0) {
fprintf(fp,"%d",update->ntimestep);
if (sflag) fprintf(fp," %g",scalar/repeat);
if (sflag) fprintf(fp," %g",scalar);
if (vflag)
for (i = 0; i < size_vector; i++) fprintf(fp," %g",vector[i]/repeat);
for (i = 0; i < size_vector; i++) fprintf(fp," %g",vector[i]);
fprintf(fp,"\n");
fflush(fp);
}
@ -251,3 +267,21 @@ void FixAveTime::end_of_step()
nvalid = update->ntimestep+nfreq - (nrepeat-1)*nevery;
}
}
/* ----------------------------------------------------------------------
return scalar value
------------------------------------------------------------------------- */
double FixAveTime::compute_scalar()
{
return scalar;
}
/* ----------------------------------------------------------------------
return Nth vector value
------------------------------------------------------------------------- */
double FixAveTime::compute_vector(int n)
{
return vector[n];
}

5
src/fix_ave_time.h
View File

@ -26,6 +26,8 @@ class FixAveTime : public Fix {
int setmask();
void init();
void end_of_step();
double compute_scalar();
double compute_vector(int);
private:
int me;
@ -33,8 +35,7 @@ class FixAveTime : public Fix {
char *id;
FILE *fp;
int sflag,vflag;
int size_vector,nsum;
int sflag,vflag,nsum;
double scalar,*vector;
int ncompute;
class Compute **compute;