(dd111e21) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+17 −6

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "stdio.h"
		#include "stdlib.h"
		#include "string.h"
		#include "stdint.h"

		#define MIN(a,b) ((a) < (b) ? (a) : (b))
		#define MAX(a,b) ((a) > (b) ? (a) : (b))
		@@ -78,7 +79,8 @@ class Data {
		int style_ellipsoid,style_full,style_granular;
		int style_hybrid,style_molecular,style_peri;

		int natoms,nbonds,nangles,ndihedrals,nimpropers;
		uint64_t natoms;
		int 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;
		@@ -285,6 +287,7 @@ int atom_peri(double *, Data &, int);
		int read_int(FILE *fp);
		double read_double(FILE *fp);
		char read_char(FILE fp);
		uint64_t read_uint64(FILE *fp);

		// ---------------------------------------------------------------------
		// main program
		@@ -475,7 +478,7 @@ void header(FILE *fp, Data &data)
		}
		}

		else if (flag == NATOMS) data.natoms = static_cast<int> (read_double(fp));
		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 == NBONDTYPES) data.nbondtypes = read_int(fp);
		@@ -2596,7 +2599,7 @@ void Data::stats()
		printf(" Restart file version = %s\n",version);
		printf(" Ntimestep = %d\n",ntimestep);
		printf(" Nprocs = %d\n",nprocs);
		printf(" Natoms = %d\n",natoms);
		printf(" Natoms = %lu\n",natoms);
		printf(" Nbonds = %d\n",nbonds);
		printf(" Nangles = %d\n",nangles);
		printf(" Ndihedrals = %d\n",ndihedrals);
		@@ -2628,7 +2631,7 @@ void Data::write(FILE fp, FILE fp2)

		fprintf(fp,"\n");

		fprintf(fp,"%d atoms\n",natoms);
		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);
		@@ -3147,7 +3150,7 @@ void Data::write(FILE fp, FILE fp2)
		fprintf(fp,"\nAtoms\n\n");

		int ix,iy,iz;
		for (int i = 0; i < natoms; i++) {
		for (uint64_t i = 0; i < natoms; i++) {

		ix = (image[i] & 1023) - 512;
		iy = (image[i] >> 10 & 1023) - 512;
		@@ -3188,7 +3191,7 @@ void Data::write(FILE fp, FILE fp2)

		if (natoms) {
		fprintf(fp,"\nVelocities\n\n");
		for (int i = 0; i < natoms; i++)
		for (uint64_t i = 0; i < natoms; i++)

		if (style_hybrid == 0) {
		if (style_angle) write_vel_angle(fp,i);
		@@ -3480,3 +3483,11 @@ char read_char(FILE fp)
		fread(value,sizeof(char),n,fp);
		return value;
		}

		uint64_t read_uint64(FILE *fp)
		{
		uint64_t value;
		fread(&value,sizeof(uint64_t),1,fp);
		return value;
		}

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