(663cd083) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+48 −39

Original line number	Diff line number	Diff line
		@@ -39,6 +39,7 @@

		typedef int tagint;
		typedef int64_t bigint;
		#define BIGINT_FORMAT "%lld"

		// same as write_restart.cpp

		@@ -2615,22 +2616,25 @@ Data::Data() {}

		void Data::stats()
		{
		char fstr[64];

		printf(" Restart file version = %s\n",version);
		printf(" Ntimestep = %d\n",ntimestep);
		sprintf(fstr," Ntimestep = %s\n",BIGINT_FORMAT);
		printf(fstr,ntimestep);

		printf(" Nprocs = %d\n",nprocs);
		if (size_bigint == 8) {
		printf(" Natoms = %ld\n",natoms);
		printf(" Nbonds = %ld\n",nbonds);
		printf(" Nangles = %ld\n",nangles);
		printf(" Ndihedrals = %ld\n",ndihedrals);
		printf(" Nimpropers = %ld\n",nimpropers);
		} else if (size_bigint == 4) {
		printf(" Natoms = %d\n",natoms);
		printf(" Nbonds = %d\n",nbonds);
		printf(" Nangles = %d\n",nangles);
		printf(" Ndihedrals = %d\n",ndihedrals);
		printf(" Nimpropers = %d\n",nimpropers);
		}

		sprintf(fstr," Natoms = %s\n",BIGINT_FORMAT);
		printf(fstr,natoms);
		sprintf(fstr," Nbonds = %s\n",BIGINT_FORMAT);
		printf(fstr,nbonds);
		sprintf(fstr," Nangles = %s\n",BIGINT_FORMAT);
		printf(fstr,nangles);
		sprintf(fstr," Ndihedrals = %s\n",BIGINT_FORMAT);
		printf(fstr,ndihedrals);
		sprintf(fstr," Nimpropers = %s\n",BIGINT_FORMAT);
		printf(fstr,nimpropers);

		printf(" Unit style = %s\n",unit_style);
		printf(" Atom style = %s\n",atom_style);
		printf(" Pair style = %s\n",pair_style);
		@@ -2648,35 +2652,36 @@ void Data::stats()
		}

		// ---------------------------------------------------------------------
		// write the data file
		// write the data file and input file
		// ---------------------------------------------------------------------

		void Data::write(FILE fp, FILE fp2)
		{
		if (size_bigint == 8)
		fprintf(fp,
		"LAMMPS data file from restart file: timestep = %ld, procs = %d\n",
		ntimestep,nprocs);
		else
		fprintf(fp,
		"LAMMPS data file from restart file: timestep = %d, procs = %d\n",
		ntimestep,nprocs);

		char fstr[128];
		sprintf(fstr,
		"LAMMPS data file from restart file: timestep = %s, procs = %%d\n",
		BIGINT_FORMAT);
		fprintf(fp,fstr,ntimestep,nprocs);
		fprintf(fp,"\n");

		if (size_bigint == 8) {
		fprintf(fp,"%ld atoms\n",natoms);
		if (nbonds) fprintf(fp,"%ld bonds\n",nbonds);
		if (nangles) fprintf(fp,"%ld angles\n",nangles);
		if (ndihedrals) fprintf(fp,"%ld dihedrals\n",ndihedrals);
		if (nimpropers) fprintf(fp,"%ld impropers\n",nimpropers);
		} else if (size_bigint == 4) {
		fprintf(fp,"%d atoms\n",natoms);
		if (nbonds) fprintf(fp,"%d bonds\n",nbonds);
		if (nangles) fprintf(fp,"%d angles\n",nangles);
		if (ndihedrals) fprintf(fp,"%d dihedrals\n",ndihedrals);
		if (nimpropers) fprintf(fp,"%d impropers\n",nimpropers);
		} else
		sprintf(fstr,"%s atoms\n",BIGINT_FORMAT);
		fprintf(fp,fstr,natoms);
		if (nbonds) {
		sprintf(fstr,"%s bonds\n",BIGINT_FORMAT);
		fprintf(fp,fstr,nbonds);
		}
		if (nangles) {
		sprintf(fstr,"%s angles\n",BIGINT_FORMAT);
		fprintf(fp,fstr,nangles);
		}
		if (ndihedrals) {
		sprintf(fstr,"%s dihedrals\n",BIGINT_FORMAT);
		fprintf(fp,fstr,ndihedrals);
		}
		if (nimpropers) {
		sprintf(fstr,"%s impropers\n",BIGINT_FORMAT);
		fprintf(fp,fstr,nimpropers);
		}

		fprintf(fp,"\n");

		@@ -2696,8 +2701,12 @@ void Data::write(FILE fp, FILE fp2)
		// write ff styles to input file

		if (fp2) {
		fprintf(fp2,"# LAMMPS input file from restart file: timestep = %d, procs = %d\n\n",
		ntimestep,nprocs);
		sprintf(fstr,
		"# LAMMPS input file from restart file: "
		"timestep = %s, procs = %%d\n\n",
		BIGINT_FORMAT);
		fprintf(fp2,fstr,ntimestep,nprocs);

		if (pair_style) fprintf(fp2,"pair_style %s\n",pair_style);
		if (bond_style) fprintf(fp2,"bond_style %s\n",bond_style);
		if (angle_style) fprintf(fp2,"angle_style %s\n",angle_style);

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