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fix_print.cpp
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Fri, Jun 27, 20:06

fix_print.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.
------------------------------------------------------------------------- */
#include "stdlib.h"
#include "string.h"
#include "fix_print.h"
#include "update.h"
#include "input.h"
#include "modify.h"
#include "variable.h"
#include "error.h"
using namespace LAMMPS_NS;
#define MAXLINE 1024
/* ---------------------------------------------------------------------- */
FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 5) error->all("Illegal fix print command");
nevery = atoi(arg[3]);
if (nevery <= 0) error->all("Illegal fix print command");
MPI_Comm_rank(world,&me);
int n = strlen(arg[4]) + 1;
string = new char[n];
strcpy(string,arg[4]);
// parse optional args
fp = NULL;
screenflag = 1;
int iarg = 5;
while (iarg < narg) {
if (strcmp(arg[iarg],"file") == 0) {
if (iarg+2 > narg) error->all("Illegal fix print command");
if (me == 0) {
fp = fopen(arg[iarg+1],"w");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open fix print file %s",arg[iarg+1]);
error->one(str);
}
}
iarg += 2;
} else if (strcmp(arg[iarg],"screen") == 0) {
if (iarg+2 > narg) error->all("Illegal fix print command");
if (strcmp(arg[iarg+1],"yes") == 0) screenflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) screenflag = 0;
else error->all("Illegal fix print command");
iarg += 2;
} else error->all("Illegal fix print command");
}
// print header into file
if (fp && me == 0) fprintf(fp,"# Fix print output for fix %s\n",id);
copy = new char[MAXLINE];
work = new char[MAXLINE];
}
/* ---------------------------------------------------------------------- */
FixPrint::~FixPrint()
{
delete [] string;
delete [] copy;
delete [] work;
if (fp && me == 0) fclose(fp);
}
/* ---------------------------------------------------------------------- */
int FixPrint::setmask()
{
int mask = 0;
mask |= END_OF_STEP;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixPrint::end_of_step()
{
// make a copy of string to work on
// substitute for $ variables (no printing)
// append a newline and print final copy
// variable evaluation may invoke computes so wrap with clear/add
modify->clearstep_compute();
strcpy(copy,string);
input->substitute(copy,0);
strcat(copy,"\n");
modify->addstep_compute(update->ntimestep + nevery);
if (me == 0) {
if (screenflag && screen) fprintf(screen,copy);
if (screenflag && logfile) fprintf(logfile,copy);
if (fp) {
fprintf(fp,copy);
fflush(fp);
}
}
}

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