(24dff706) · Commits · 郑智淋 / lammps

src/fix_print.cpp

+42 −8

Original line number	Diff line number	Diff line
		@@ -29,15 +29,46 @@ using namespace LAMMPS_NS;
		FixPrint::FixPrint(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg)
		{
		if (narg != 5) error->all("Illegal fix print command");
		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;
		line = new char[n];
		strcpy(line,arg[4]);
		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];
		@@ -47,9 +78,11 @@ FixPrint::FixPrint(LAMMPS lmp, int narg, char *arg) :

		FixPrint::~FixPrint()
		{
		delete [] line;
		delete [] string;
		delete [] copy;
		delete [] work;

		if (fp && me == 0) fclose(fp);
		}

		/* ---------------------------------------------------------------------- */
		@@ -65,21 +98,22 @@ int FixPrint::setmask()

		void FixPrint::end_of_step()
		{
		// make a copy of line to work on
		// make a copy of string to work on
		// substitute for $ variables (no printing)
		// append a newline and print final copy
		// variable evaluation may invoke a compute that affects Verlet::eflag,vflag

		modify->clearstep_compute();

		strcpy(copy,line);
		strcpy(copy,string);
		input->substitute(copy,0);
		strcat(copy,"\n");

		modify->addstep_compute(update->ntimestep + nevery);

		if (me == 0) {
		if (screen) fprintf(screen,copy);
		if (logfile) fprintf(logfile,copy);
		if (screenflag && screen) fprintf(screen,copy);
		if (screenflag && logfile) fprintf(logfile,copy);
		if (fp) fprintf(fp,copy);
		}
		}

src/fix_print.h

+4 −2

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#ifndef FIX_PRINT_H
		#define FIX_PRINT_H

		#include "stdio.h"
		#include "fix.h"

		namespace LAMMPS_NS {
		@@ -26,8 +27,9 @@ class FixPrint : public Fix {
		void end_of_step();

		private:
		int me;
		char line,copy,*work;
		int me,screenflag;
		FILE *fp;
		char string,copy,*work;
		};

		}

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