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fix_ave_time.cpp
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Wed, Jun 19, 21:15

fix_ave_time.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Pieter in 't Veld (SNL)
------------------------------------------------------------------------- */
#include "stdlib.h"
#include "string.h"
#include "fix_ave_time.h"
#include "update.h"
#include "modify.h"
#include "compute.h"
#include "group.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 8) error->all("Illegal fix ave/time command");
nevery = atoi(arg[3]);
nfreq = atoi(arg[4]);
int n = strlen(arg[5]) + 1;
id_compute = new char[n];
strcpy(id_compute,arg[5]);
int flag = atoi(arg[6]);
MPI_Comm_rank(world,&me);
if (me == 0) {
fp = fopen(arg[7],"w");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open fix ave/time file %s",arg[7]);
error->one(str);
}
}
// setup and error check
if (nevery <= 0) error->all("Illegal fix ave/time command");
if (nfreq < nevery || nfreq % nevery)
error->all("Illegal fix ave/time command");
int icompute = modify->find_compute(id_compute);
if (icompute < 0) error->all("Compute ID for fix ave/time does not exist");
if (flag < 0 || flag > 2) error->all("Illegal fix ave/time command");
sflag = vflag = 0;
if (flag == 0 || flag == 2) sflag = 1;
if (flag == 1 || flag == 2) vflag = 1;
if (sflag && modify->compute[icompute]->scalar_flag == 0)
error->all("Fix ave/time compute does not calculate a scalar");
if (vflag && modify->compute[icompute]->vector_flag == 0)
error->all("Fix ave/time compute does not calculate a vector");
if (modify->compute[icompute]->pressflag) pressure_every = nevery;
if (me == 0) {
fprintf(fp,"Time-averaged data for fix %s, group %s, and compute %s\n",
id,group->names[modify->compute[icompute]->igroup],id_compute);
if (sflag and !vflag)
fprintf(fp,"TimeStep Value\n");
else if (!sflag and vflag)
fprintf(fp,"TimeStep Vector-values\n");
else if (!sflag and vflag)
fprintf(fp,"TimeStep Scalar-value Vector-values\n");
}
nsum = 0;
scalar = 0.0;
vector = NULL;
if (vflag) {
size_vector = modify->compute[icompute]->size_vector;
vector = new double[size_vector];
for (int i = 0; i < size_vector; i++) vector[i] = 0.0;
}
}
/* ---------------------------------------------------------------------- */
FixAveTime::~FixAveTime()
{
delete [] id_compute;
if (me == 0) fclose(fp);
delete [] vector;
}
/* ---------------------------------------------------------------------- */
int FixAveTime::setmask()
{
int mask = 0;
mask |= END_OF_STEP;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixAveTime::init()
{
// set ptrs to current compute and precompute
int icompute = modify->find_compute(id_compute);
if (icompute < 0) error->all("Compute ID for fix ave/time does not exist");
compute = modify->compute[icompute];
if (compute->id_pre) {
icompute = modify->find_compute(compute->id_pre);
if (icompute < 0)
error->all("Precompute ID for fix ave/time does not exist");
precompute = modify->compute[icompute];
} else precompute = NULL;
}
/* ---------------------------------------------------------------------- */
void FixAveTime::end_of_step()
{
int i;
if (precompute) {
if (sflag) double tmp = precompute->compute_scalar();
if (vflag) precompute->compute_vector();
}
nsum++;
if (sflag) scalar += compute->compute_scalar();
if (vflag) {
compute->compute_vector();
double *cvector = compute->vector;
for (i = 0; i < size_vector; i++) vector[i] += cvector[i];
}
if (update->ntimestep % nfreq == 0) {
if (me == 0) {
fprintf(fp,"%d",update->ntimestep);
if (sflag) fprintf(fp," %g",scalar/nsum);
if (vflag)
for (i = 0; i < size_vector; i++) fprintf(fp," %g",vector[i]/nsum);
fprintf(fp,"\n");
fflush(fp);
}
nsum = 0;
scalar = 0.0;
if (vflag)
for (i = 0; i < size_vector; i++) vector[i] = 0.0;
}
}

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