make reader for target geometry file more resilient (c88acc96) · Commits · 郑智淋 / lammps

src/fix_tmd.cpp

+14 −8

Original line number	Diff line number	Diff line
		@@ -391,7 +391,7 @@ void FixTMD::readfile(char *file)

		char buffer = new char[CHUNKMAXLINE];
		char next,bufptr;
		int i,m,nlines,imageflag,ix,iy,iz;
		int i,m,n,nlines,imageflag,ix,iy,iz;
		tagint itag;
		double x,y,z,xprd,yprd,zprd;

		@@ -400,7 +400,7 @@ void FixTMD::readfile(char *file)
		char *eof = NULL;
		xprd = yprd = zprd = -1.0;

		while (!eof) {
		do {
		if (me == 0) {
		m = 0;
		for (nlines = 0; nlines < CHUNK; nlines++) {
		@@ -412,7 +412,7 @@ void FixTMD::readfile(char *file)
		m++;
		}

		MPI_Bcast(&eof,1,MPI_INT,0,world);
		MPI_Bcast(&eof,sizeof(char *)/sizeof(char),MPI_CHAR,0,world);
		MPI_Bcast(&nlines,1,MPI_INT,0,world);
		MPI_Bcast(&m,1,MPI_INT,0,world);
		MPI_Bcast(buffer,m,MPI_CHAR,0,world);
		@@ -455,10 +455,17 @@ void FixTMD::readfile(char *file)
		}

		if (imageflag)
		sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d",
		n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d",
		&itag,&x,&y,&z,&ix,&iy,&iz);
		else
		sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z);
		n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z);

		if (n < 0 && me == 0) {
		error->warning(FLERR,"Ignoring empty or incorrectly formatted"
		" line in target file");
		bufptr = next + 1;
		continue;
		}

		m = atom->map(itag);
		if (m >= 0 && m < nlocal && mask[m] & groupbit) {
		@@ -473,10 +480,9 @@ void FixTMD::readfile(char *file)
		}
		ncount++;
		}

		bufptr = next + 1;
		}
		}
		} while (eof != NULL);

		// clean up