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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9199 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-01-03 00:26:04 +00:00
parent 72aa99b5b3
commit cf4ed82081
6 changed files with 121 additions and 83 deletions
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23
src/fix_print.cpp
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@ -18,13 +18,12 @@
#include "input.h"
#include "modify.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
#define MAXLINE 1024
/* ---------------------------------------------------------------------- */
FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
@ -40,6 +39,10 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
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;
@ -85,9 +88,6 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
delete [] title;
copy = new char[MAXLINE];
work = new char[MAXLINE];
// 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
@ -101,8 +101,8 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
FixPrint::~FixPrint()
{
delete [] string;
delete [] copy;
delete [] work;
memory->sfree(copy);
memory->sfree(work);
if (fp && me == 0) fclose(fp);
}
@ -128,16 +128,15 @@ void FixPrint::end_of_step()
modify->clearstep_compute();
strcpy(copy,string);
input->substitute(copy,0);
strcat(copy,"\n");
input->substitute(copy,work,maxcopy,maxwork,0);
modify->addstep_compute(update->ntimestep + nevery);
if (me == 0) {
if (screenflag && screen) fprintf(screen,"%s",copy);
if (screenflag && logfile) fprintf(logfile,"%s",copy);
if (screenflag && screen) fprintf(screen,"%s\n",copy);
if (screenflag && logfile) fprintf(logfile,"%s\n",copy);
if (fp) {
fprintf(fp,"%s",copy);
fprintf(fp,"%s\n",copy);
fflush(fp);
}
}