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lammps/src/fix_print.cpp
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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 "memory.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
fp(NULL), string(NULL), copy(NULL), work(NULL)
{
if (narg < 5) error->all(FLERR,"Illegal fix print command");
nevery = force->inumeric(FLERR,arg[3]);
if (nevery <= 0) error->all(FLERR,"Illegal fix print command");
MPI_Comm_rank(world,&me);
int n = strlen(arg[4]) + 1;
string = new char[n];
strcpy(string,arg[4]);
copy = (char *) memory->smalloc(n*sizeof(char),"fix/print:copy");
work = (char *) memory->smalloc(n*sizeof(char),"fix/print:work");
maxcopy = maxwork = n;
// parse optional args
fp = NULL;
screenflag = 1;
char *title = NULL;
int iarg = 5;
while (iarg < narg) {
if (strcmp(arg[iarg],"file") == 0 || strcmp(arg[iarg],"append") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix print command");
if (me == 0) {
if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
else fp = fopen(arg[iarg+1],"a");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open fix print file %s",arg[iarg+1]);
error->one(FLERR,str);
}
}
iarg += 2;
} else if (strcmp(arg[iarg],"screen") == 0) {
if (iarg+2 > narg) error->all(FLERR,"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(FLERR,"Illegal fix print command");
iarg += 2;
} else if (strcmp(arg[iarg],"title") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix print command");
delete [] title;
int n = strlen(arg[iarg+1]) + 1;
title = new char[n];
strcpy(title,arg[iarg+1]);
iarg += 2;
} else error->all(FLERR,"Illegal fix print command");
}
// print file comment line
if (fp && me == 0) {
if (title) fprintf(fp,"%s\n",title);
else fprintf(fp,"# Fix print output for fix %s\n",id);
}
delete [] title;
// add nfirst to all computes that store invocation times
// since don't know a priori which are invoked via variables by this fix
// once in end_of_step() can set timestep for ones actually invoked
const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery;
modify->addstep_compute_all(nfirst);
}
/* ---------------------------------------------------------------------- */
FixPrint::~FixPrint()
{
delete [] string;
memory->sfree(copy);
memory->sfree(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,work,maxcopy,maxwork,0);
modify->addstep_compute(update->ntimestep + nevery);
if (me == 0) {
if (screenflag && screen) fprintf(screen,"%s\n",copy);
if (screenflag && logfile) fprintf(logfile,"%s\n",copy);
if (fp) {
fprintf(fp,"%s\n",copy);
fflush(fp);
}
}
}
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