120 lines
3.1 KiB
C++
120 lines
3.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "stdlib.h"
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#include "string.h"
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#include "fix_print.h"
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#include "update.h"
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#include "input.h"
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#include "modify.h"
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#include "variable.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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#define MAXLINE 1024
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/* ---------------------------------------------------------------------- */
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FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg < 5) error->all("Illegal fix print command");
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nevery = atoi(arg[3]);
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if (nevery <= 0) error->all("Illegal fix print command");
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MPI_Comm_rank(world,&me);
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int n = strlen(arg[4]) + 1;
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string = new char[n];
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strcpy(string,arg[4]);
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// parse optional args
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fp = NULL;
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screenflag = 1;
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int iarg = 5;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"file") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix print command");
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if (me == 0) {
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fp = fopen(arg[iarg+1],"w");
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if (fp == NULL) {
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char str[128];
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sprintf(str,"Cannot open fix print file %s",arg[iarg+1]);
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error->one(str);
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}
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}
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iarg += 2;
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} else if (strcmp(arg[iarg],"screen") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix print command");
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if (strcmp(arg[iarg+1],"yes") == 0) screenflag = 1;
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else if (strcmp(arg[iarg+1],"no") == 0) screenflag = 0;
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else error->all("Illegal fix print command");
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iarg += 2;
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} else error->all("Illegal fix print command");
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}
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// print header into file
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if (fp && me == 0) fprintf(fp,"Fix print output for fix %s\n",id);
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copy = new char[MAXLINE];
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work = new char[MAXLINE];
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}
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/* ---------------------------------------------------------------------- */
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FixPrint::~FixPrint()
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{
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delete [] string;
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delete [] copy;
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delete [] work;
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if (fp && me == 0) fclose(fp);
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}
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/* ---------------------------------------------------------------------- */
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int FixPrint::setmask()
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{
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int mask = 0;
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mask |= END_OF_STEP;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixPrint::end_of_step()
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{
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// make a copy of string to work on
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// substitute for $ variables (no printing)
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// append a newline and print final copy
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// variable evaluation may invoke computes so wrap with clear/add
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modify->clearstep_compute();
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strcpy(copy,string);
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input->substitute(copy,0);
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strcat(copy,"\n");
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modify->addstep_compute(update->ntimestep + nevery);
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if (me == 0) {
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if (screenflag && screen) fprintf(screen,copy);
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if (screenflag && logfile) fprintf(logfile,copy);
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if (fp) fprintf(fp,copy);
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}
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}
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