(b414a4a2) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+17 −17

Original line number	Diff line number	Diff line
		@@ -80,7 +80,7 @@ class Data {
		int style_hybrid,style_molecular,style_peri;

		uint64_t natoms;
		int nbonds,nangles,ndihedrals,nimpropers;
		uint64_t nbonds,nangles,ndihedrals,nimpropers;
		int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
		int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
		int triclinic;
		@@ -480,16 +480,16 @@ void header(FILE *fp, Data &data)

		else if (flag == NATOMS) data.natoms = read_uint64(fp);
		else if (flag == NTYPES) data.ntypes = read_int(fp);
		else if (flag == NBONDS) data.nbonds = read_int(fp);
		else if (flag == NBONDS) data.nbonds = read_uint64(fp);
		else if (flag == NBONDTYPES) data.nbondtypes = read_int(fp);
		else if (flag == BOND_PER_ATOM) data.bond_per_atom = read_int(fp);
		else if (flag == NANGLES) data.nangles = read_int(fp);
		else if (flag == NANGLES) data.nangles = read_uint64(fp);
		else if (flag == NANGLETYPES) data.nangletypes = read_int(fp);
		else if (flag == ANGLE_PER_ATOM) data.angle_per_atom = read_int(fp);
		else if (flag == NDIHEDRALS) data.ndihedrals = read_int(fp);
		else if (flag == NDIHEDRALS) data.ndihedrals = read_uint64(fp);
		else if (flag == NDIHEDRALTYPES) data.ndihedraltypes = read_int(fp);
		else if (flag == DIHEDRAL_PER_ATOM) data.dihedral_per_atom = read_int(fp);
		else if (flag == NIMPROPERS) data.nimpropers = read_int(fp);
		else if (flag == NIMPROPERS) data.nimpropers = read_uint64(fp);
		else if (flag == NIMPROPERTYPES) data.nimpropertypes = read_int(fp);
		else if (flag == IMPROPER_PER_ATOM) data.improper_per_atom = read_int(fp);
		else if (flag == BOXLO_0) data.xlo = read_double(fp);
		@@ -2600,10 +2600,10 @@ void Data::stats()
		printf(" Ntimestep = %d\n",ntimestep);
		printf(" Nprocs = %d\n",nprocs);
		printf(" Natoms = %lu\n",natoms);
		printf(" Nbonds = %d\n",nbonds);
		printf(" Nangles = %d\n",nangles);
		printf(" Ndihedrals = %d\n",ndihedrals);
		printf(" Nimpropers = %d\n",nimpropers);
		printf(" Nbonds = %lu\n",nbonds);
		printf(" Nangles = %lu\n",nangles);
		printf(" Ndihedrals = %lu\n",ndihedrals);
		printf(" Nimpropers = %lu\n",nimpropers);
		printf(" Unit style = %s\n",unit_style);
		printf(" Atom style = %s\n",atom_style);
		printf(" Pair style = %s\n",pair_style);
		@@ -2632,10 +2632,10 @@ void Data::write(FILE fp, FILE fp2)
		fprintf(fp,"\n");

		fprintf(fp,"%lu 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);
		if (nbonds) fprintf(fp,"%lu bonds\n",nbonds);
		if (nangles) fprintf(fp,"%lu angles\n",nangles);
		if (ndihedrals) fprintf(fp,"%lu dihedrals\n",ndihedrals);
		if (nimpropers) fprintf(fp,"%lu impropers\n",nimpropers);

		fprintf(fp,"\n");

		@@ -3226,21 +3226,21 @@ void Data::write(FILE fp, FILE fp2)

		if (nbonds) {
		fprintf(fp,"\nBonds\n\n");
		for (int i = 0; i < nbonds; i++)
		for (uint64_t i = 0; i < nbonds; i++)
		fprintf(fp,"%d %d %d %d\n",
		i+1,bond_type[i],bond_atom1[i],bond_atom2[i]);
		}

		if (nangles) {
		fprintf(fp,"\nAngles\n\n");
		for (int i = 0; i < nangles; i++)
		for (uint64_t i = 0; i < nangles; i++)
		fprintf(fp,"%d %d %d %d %d\n",
		i+1,angle_type[i],angle_atom1[i],angle_atom2[i],angle_atom3[i]);
		}

		if (ndihedrals) {
		fprintf(fp,"\nDihedrals\n\n");
		for (int i = 0; i < ndihedrals; i++)
		for (uint64_t i = 0; i < ndihedrals; i++)
		fprintf(fp,"%d %d %d %d %d %d\n",
		i+1,dihedral_type[i],dihedral_atom1[i],dihedral_atom2[i],
		dihedral_atom3[i],dihedral_atom4[i]);
		@@ -3248,7 +3248,7 @@ void Data::write(FILE fp, FILE fp2)

		if (nimpropers) {
		fprintf(fp,"\nImpropers\n\n");
		for (int i = 0; i < nimpropers; i++)
		for (uint64_t i = 0; i < nimpropers; i++)
		fprintf(fp,"%d %d %d %d %d %d\n",
		i+1,improper_type[i],improper_atom1[i],improper_atom2[i],
		improper_atom3[i],improper_atom4[i]);

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