Commit 15c856bc authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5502 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent f8296775

tools/restart2data.cpp

+68 −28
Original line number Diff line number Diff line
@@ -35,9 +35,15 @@ 


#define MAX_GROUP 32



// these should match settings in src/lmptype.h



typedef int tagint;

typedef int64_t bigint;



// same as write_restart.cpp



enum{VERSION,UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID_0,PROCGRID_1,PROCGRID_2,

enum{VERSION,SMALLINT,TAGINT,BIGINT,

       UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID_0,PROCGRID_1,PROCGRID_2,

       NEWTON_PAIR,NEWTON_BOND,XPERIODIC,YPERIODIC,ZPERIODIC,

       BOUNDARY_00,BOUNDARY_01,BOUNDARY_10,BOUNDARY_11,BOUNDARY_20,BOUNDARY_21,

       ATOM_STYLE,NATOMS,NTYPES,
@@ -65,7 +71,8 @@ class Data { 
  // global settings



  char *version;

  int ntimestep;

  int size_smallint,size_tagint,size_bigint;

  bigint ntimestep;

  int nprocs;

  char *unit_style;

  int dimension;
@@ -79,8 +86,8 @@ class Data { 
  int style_ellipsoid,style_full,style_granular;

  int style_hybrid,style_molecular,style_peri;



  uint64_t natoms;

  uint64_t nbonds,nangles,ndihedrals,nimpropers;

  bigint natoms;

  bigint 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;
@@ -183,7 +190,8 @@ class Data { 
  double *mass,*shape,*dipole;

  double *x,*y,*z,*vx,*vy,*vz;

  double *omegax,*omegay,*omegaz;

  int *tag,*type,*mask,*image;

  tagint *tag;

  int *type,*mask,*image;

  int *molecule;

  double *q,*mux,*muy,*muz,*radius,*density,*vfrac,*rmass;

  double *s0,*x0x,*x0y,*x0z;
@@ -287,7 +295,7 @@ 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);

bigint read_bigint(FILE *fp);



// ---------------------------------------------------------------------

// main program
@@ -332,6 +340,14 @@ int main (int argc, char **argv) 
  Data data;



  header(fp,data);

  if (data.size_smallint != sizeof(int) || 

      data.size_tagint != sizeof(tagint) || 

      data.size_bigint != sizeof(bigint)) {

    printf("ERROR: Data type sizes in restart file "

	   "are incompatible with restart2data.cpp\n");

    return 1;

  }



  groups(fp);

  type_arrays(fp,data);

  force_fields(fp,data);
@@ -434,8 +450,11 @@ void header(FILE *fp, Data &data) 
	printf("  restart2data version = %s\n",version);

      }

    }

    else if (flag == SMALLINT) data.size_smallint = read_int(fp);

    else if (flag == TAGINT) data.size_tagint = read_int(fp);

    else if (flag == BIGINT) data.size_bigint = read_int(fp);

    else if (flag == UNITS) data.unit_style = read_char(fp);

    else if (flag == NTIMESTEP) data.ntimestep = read_int(fp);

    else if (flag == NTIMESTEP) data.ntimestep = read_bigint(fp);

    else if (flag == DIMENSION) data.dimension = read_int(fp);

    else if (flag == NPROCS) data.nprocs = read_int(fp);

    else if (flag == PROCGRID_0) data.px = read_int(fp);
@@ -478,18 +497,18 @@ void header(FILE *fp, Data &data) 
      }

    }



    else if (flag == NATOMS) data.natoms = read_uint64(fp);

    else if (flag == NATOMS) data.natoms = read_bigint(fp);

    else if (flag == NTYPES) data.ntypes = read_int(fp);

    else if (flag == NBONDS) data.nbonds = read_uint64(fp);

    else if (flag == NBONDS) data.nbonds = read_bigint(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_uint64(fp);

    else if (flag == NANGLES) data.nangles = read_bigint(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_uint64(fp);

    else if (flag == NDIHEDRALS) data.ndihedrals = read_bigint(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_uint64(fp);

    else if (flag == NIMPROPERS) data.nimpropers = read_bigint(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);
@@ -2599,11 +2618,19 @@ void Data::stats() 
  printf("  Restart file version = %s\n",version);

  printf("  Ntimestep = %d\n",ntimestep);

  printf("  Nprocs = %d\n",nprocs);

  printf("  Natoms = %lu\n",natoms);

  printf("  Nbonds = %lu\n",nbonds);

  printf("  Nangles = %lu\n",nangles);

  printf("  Ndihedrals = %lu\n",ndihedrals);

  printf("  Nimpropers = %lu\n",nimpropers);

  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);

  }

  printf("  Unit style = %s\n",unit_style);

  printf("  Atom style = %s\n",atom_style);

  printf("  Pair style = %s\n",pair_style);
@@ -2626,16 +2653,30 @@ void Data::stats() 


void Data::write(FILE *fp, FILE *fp2)

{

  fprintf(fp,"LAMMPS data file from restart file: timestep = %d, procs = %d\n",

  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);



  fprintf(fp,"\n");



  fprintf(fp,"%lu atoms\n",natoms);

  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);

  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



  fprintf(fp,"\n");
@@ -3484,10 +3525,9 @@ char *read_char(FILE *fp) 
  return value;

}



uint64_t read_uint64(FILE *fp)

bigint read_bigint(FILE *fp)

{

  uint64_t value;

  fread(&value,sizeof(uint64_t),1,fp);

  bigint value;

  fread(&value,sizeof(bigint),1,fp);

  return value;

}

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