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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5460 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-04 19:21:40 +00:00
parent 0278065177
commit dd111e21d2
1 changed files with 17 additions and 6 deletions
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23
tools/restart2data.cpp
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@ -28,6 +28,7 @@
#include "stdio.h" #include "stdio.h"
#include "stdlib.h" #include "stdlib.h"
#include "string.h" #include "string.h"
#include "stdint.h"
#define MIN(a,b) ((a) < (b) ? (a) : (b)) #define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(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_ellipsoid,style_full,style_granular;
int style_hybrid,style_molecular,style_peri; 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 ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
int triclinic; int triclinic;
@ -285,6 +287,7 @@ int atom_peri(double *, Data &, int);
int read_int(FILE *fp); int read_int(FILE *fp);
double read_double(FILE *fp); double read_double(FILE *fp);
char *read_char(FILE *fp); char *read_char(FILE *fp);
uint64_t read_uint64(FILE *fp);
// --------------------------------------------------------------------- // ---------------------------------------------------------------------
// main program // 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 == NTYPES) data.ntypes = read_int(fp);
else if (flag == NBONDS) data.nbonds = read_int(fp); else if (flag == NBONDS) data.nbonds = read_int(fp);
else if (flag == NBONDTYPES) data.nbondtypes = 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(" Restart file version = %s\n",version);
printf(" Ntimestep = %d\n",ntimestep); printf(" Ntimestep = %d\n",ntimestep);
printf(" Nprocs = %d\n",nprocs); printf(" Nprocs = %d\n",nprocs);
printf(" Natoms = %d\n",natoms); printf(" Natoms = %lu\n",natoms);
printf(" Nbonds = %d\n",nbonds); printf(" Nbonds = %d\n",nbonds);
printf(" Nangles = %d\n",nangles); printf(" Nangles = %d\n",nangles);
printf(" Ndihedrals = %d\n",ndihedrals); printf(" Ndihedrals = %d\n",ndihedrals);
@ -2628,7 +2631,7 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp,"\n"); fprintf(fp,"\n");
fprintf(fp,"%d atoms\n",natoms); fprintf(fp,"%lu atoms\n",natoms);
if (nbonds) fprintf(fp,"%d bonds\n",nbonds); if (nbonds) fprintf(fp,"%d bonds\n",nbonds);
if (nangles) fprintf(fp,"%d angles\n",nangles); if (nangles) fprintf(fp,"%d angles\n",nangles);
if (ndihedrals) fprintf(fp,"%d dihedrals\n",ndihedrals); if (ndihedrals) fprintf(fp,"%d dihedrals\n",ndihedrals);
@ -3147,7 +3150,7 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp,"\nAtoms\n\n"); fprintf(fp,"\nAtoms\n\n");
int ix,iy,iz; int ix,iy,iz;
for (int i = 0; i < natoms; i++) { for (uint64_t i = 0; i < natoms; i++) {
ix = (image[i] & 1023) - 512; ix = (image[i] & 1023) - 512;
iy = (image[i] >> 10 & 1023) - 512; iy = (image[i] >> 10 & 1023) - 512;
@ -3188,7 +3191,7 @@ void Data::write(FILE *fp, FILE *fp2)
if (natoms) { if (natoms) {
fprintf(fp,"\nVelocities\n\n"); 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_hybrid == 0) {
if (style_angle) write_vel_angle(fp,i); if (style_angle) write_vel_angle(fp,i);
@ -3480,3 +3483,11 @@ char *read_char(FILE *fp)
fread(value,sizeof(char),n,fp); fread(value,sizeof(char),n,fp);
return value; return value;
} }
uint64_t read_uint64(FILE *fp)
{
uint64_t value;
fread(&value,sizeof(uint64_t),1,fp);
return value;
}