From 1e9b21a8f81d725a71e58159d48c90ff3ffc9759 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 10 Oct 2007 23:17:58 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1006
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/fix_ave_time.cpp | 48 +++++++++++++++++++++++++++++++++++++-------
src/fix_ave_time.h | 5 +++--
2 files changed, 44 insertions(+), 9 deletions(-)
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index d487ec6f2d..91d2047545 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -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];
+}
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index af96d59da7..22a1dd72d9 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -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;
--
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