Added the boxinfo argument (74414afd) · Commits · 郑智淋 / lammps

src/read_dump.cpp

+35 −34

Original line number	Diff line number	Diff line
		@@ -483,24 +483,26 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)

		void ReadDump::header(int fieldinfo)
		{
		int triclinic_snap;
		int boxinfo, triclinic_snap;
		int fieldflag,xflag,yflag,zflag;

		if (filereader) {
		for (int i = 0; i < nreader; i++)
		nsnapatoms[i] = readers[i]->read_header(box,triclinic_snap,fieldinfo,
		nsnapatoms[i] = readers[i]->read_header(box,boxinfo,triclinic_snap,fieldinfo,
		nfield,fieldtype,fieldlabel,
		scaleflag,wrapflag,fieldflag,
		xflag,yflag,zflag);
		}

		MPI_Bcast(nsnapatoms,nreader,MPI_LMP_BIGINT,0,clustercomm);
		MPI_Bcast(&boxinfo,1,MPI_INT,0,clustercomm);
		MPI_Bcast(&triclinic_snap,1,MPI_INT,0,clustercomm);
		MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,clustercomm);

		// local copy of snapshot box parameters
		// used in xfield,yfield,zfield when converting dump atom to absolute coords

		if (boxinfo) {
		xlo = box[0][0];
		xhi = box[0][1];
		ylo = box[1][0];
		@@ -508,9 +510,7 @@ void ReadDump::header(int fieldinfo)
		zlo = box[2][0];
		zhi = box[2][1];

		// value of 1 indicates possible change in tilt factors

		if (triclinic_snap == 1) {
		if (triclinic_snap) {
		xy = box[0][2];
		xz = box[1][2];
		yz = box[2][2];
		@@ -528,6 +528,7 @@ void ReadDump::header(int fieldinfo)
		xprd = xhi - xlo;
		yprd = yhi - ylo;
		zprd = zhi - zlo;
		}

		// done if not checking fields

		@@ -539,12 +540,12 @@ void ReadDump::header(int fieldinfo)
		MPI_Bcast(&zflag,1,MPI_INT,0,clustercomm);

		// error check on current vs new box and fields
		// triclinic_snap < 0 means no box info in file
		// boxinfo == 0 means no box info in file

		if (triclinic_snap < 0 && boxflag > 0)
		if (boxflag) {
		if (!boxinfo)
		error->all(FLERR,"No box information in dump, must use 'box no'");
		if (triclinic_snap >= 0) {
		if ((triclinic_snap && !triclinic) \|\|
		else if ((triclinic_snap && !triclinic) \|\|
		(!triclinic_snap && triclinic))
		error->one(FLERR,"Read_dump triclinic status does not match simulation");
		}

src/reader.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -29,7 +29,7 @@ class Reader : protected Pointers {

		virtual int read_time(bigint &) = 0;
		virtual void skip() = 0;
		virtual bigint read_header(double [3][3], int &, int, int, int , char *,
		virtual bigint read_header(double [3][3], int &, int &, int, int, int , char *,
		int, int, int &, int &, int &, int &) = 0;
		virtual void read_atoms(int, int, double **) = 0;

src/reader_native.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -103,7 +103,7 @@ void ReaderNative::skip()
		only called by proc 0
		------------------------------------------------------------------------- */

		bigint ReaderNative::read_header(double box[3][3], int &triclinic,
		bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic,
		int fieldinfo, int nfield,
		int fieldtype, char *fieldlabel,
		int scaleflag, int wrapflag, int &fieldflag,
		@@ -113,6 +113,7 @@ bigint ReaderNative::read_header(double box[3][3], int &triclinic,
		read_lines(2);
		sscanf(line,BIGINT_FORMAT,&natoms);

		boxinfo = 1;
		triclinic = 0;
		box[0][2] = box[1][2] = box[2][2] = 0.0;
		read_lines(1);

src/reader_native.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -33,7 +33,7 @@ class ReaderNative : public Reader {

		int read_time(bigint &);
		void skip();
		bigint read_header(double [3][3], int &, int, int, int , char *,
		bigint read_header(double [3][3], int &, int &, int, int, int , char *,
		int, int, int &, int &, int &, int &);
		void read_atoms(int, int, double **);

src/reader_xyz.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -117,7 +117,7 @@ void ReaderXYZ::skip()
		only called by proc 0
		------------------------------------------------------------------------- */

		bigint ReaderXYZ::read_header(double /box/[3][3], int &triclinic,
		bigint ReaderXYZ::read_header(double /box/[3][3], int &boxinfo, int &/triclinic/,
		int fieldinfo, int nfield,
		int fieldtype, char /fieldlabel*/,
		int scaleflag, int wrapflag, int &fieldflag,
		@@ -128,7 +128,7 @@ bigint ReaderXYZ::read_header(double /box/[3][3], int &triclinic,

		// signal that we have no box info at all

		triclinic = -1;
		boxinfo = 0;

		// if no field info requested, just return

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