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

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This commit is contained in:
sjplimp
2011-01-07 17:58:43 +00:00
parent f829677581
commit 15c856bcaa
1 changed files with 68 additions and 28 deletions
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96
tools/restart2data.cpp
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@ -35,9 +35,15 @@
#define MAX_GROUP 32 #define MAX_GROUP 32
// these should match settings in src/lmptype.h
typedef int tagint;
typedef int64_t bigint;
// same as write_restart.cpp // 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, NEWTON_PAIR,NEWTON_BOND,XPERIODIC,YPERIODIC,ZPERIODIC,
BOUNDARY_00,BOUNDARY_01,BOUNDARY_10,BOUNDARY_11,BOUNDARY_20,BOUNDARY_21, BOUNDARY_00,BOUNDARY_01,BOUNDARY_10,BOUNDARY_11,BOUNDARY_20,BOUNDARY_21,
ATOM_STYLE,NATOMS,NTYPES, ATOM_STYLE,NATOMS,NTYPES,
@ -65,7 +71,8 @@ class Data {
// global settings // global settings
char *version; char *version;
int ntimestep; int size_smallint,size_tagint,size_bigint;
bigint ntimestep;
int nprocs; int nprocs;
char *unit_style; char *unit_style;
int dimension; int dimension;
@ -79,8 +86,8 @@ 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;
uint64_t natoms; bigint natoms;
uint64_t nbonds,nangles,ndihedrals,nimpropers; bigint 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;
@ -183,7 +190,8 @@ class Data {
double *mass,*shape,*dipole; double *mass,*shape,*dipole;
double *x,*y,*z,*vx,*vy,*vz; double *x,*y,*z,*vx,*vy,*vz;
double *omegax,*omegay,*omegaz; double *omegax,*omegay,*omegaz;
int *tag,*type,*mask,*image; tagint *tag;
int *type,*mask,*image;
int *molecule; int *molecule;
double *q,*mux,*muy,*muz,*radius,*density,*vfrac,*rmass; double *q,*mux,*muy,*muz,*radius,*density,*vfrac,*rmass;
double *s0,*x0x,*x0y,*x0z; double *s0,*x0x,*x0y,*x0z;
@ -287,7 +295,7 @@ 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); bigint read_bigint(FILE *fp);
// --------------------------------------------------------------------- // ---------------------------------------------------------------------
// main program // main program
@ -332,6 +340,14 @@ int main (int argc, char **argv)
Data data; Data data;
header(fp,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); groups(fp);
type_arrays(fp,data); type_arrays(fp,data);
force_fields(fp,data); force_fields(fp,data);
@ -434,8 +450,11 @@ void header(FILE *fp, Data &data)
printf(" restart2data version = %s\n",version); 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 == 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 == DIMENSION) data.dimension = read_int(fp);
else if (flag == NPROCS) data.nprocs = read_int(fp); else if (flag == NPROCS) data.nprocs = read_int(fp);
else if (flag == PROCGRID_0) data.px = 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 == 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 == NBONDTYPES) data.nbondtypes = read_int(fp);
else if (flag == BOND_PER_ATOM) data.bond_per_atom = 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 == NANGLETYPES) data.nangletypes = read_int(fp);
else if (flag == ANGLE_PER_ATOM) data.angle_per_atom = 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 == NDIHEDRALTYPES) data.ndihedraltypes = read_int(fp);
else if (flag == DIHEDRAL_PER_ATOM) data.dihedral_per_atom = 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 == NIMPROPERTYPES) data.nimpropertypes = read_int(fp);
else if (flag == IMPROPER_PER_ATOM) data.improper_per_atom = 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); 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(" 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 = %lu\n",natoms); if (size_bigint == 8) {
printf(" Nbonds = %lu\n",nbonds); printf(" Natoms = %ld\n",natoms);
printf(" Nangles = %lu\n",nangles); printf(" Nbonds = %ld\n",nbonds);
printf(" Ndihedrals = %lu\n",ndihedrals); printf(" Nangles = %ld\n",nangles);
printf(" Nimpropers = %lu\n",nimpropers); 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(" Unit style = %s\n",unit_style);
printf(" Atom style = %s\n",atom_style); printf(" Atom style = %s\n",atom_style);
printf(" Pair style = %s\n",pair_style); printf(" Pair style = %s\n",pair_style);
@ -2626,16 +2653,30 @@ void Data::stats()
void Data::write(FILE *fp, FILE *fp2) void Data::write(FILE *fp, FILE *fp2)
{ {
fprintf(fp,"LAMMPS data file from restart file: timestep = %d, procs = %d\n", if (size_bigint == 8)
ntimestep,nprocs); 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,"\n");
fprintf(fp,"%lu atoms\n",natoms); if (size_bigint == 8) {
if (nbonds) fprintf(fp,"%lu bonds\n",nbonds); fprintf(fp,"%ld atoms\n",natoms);
if (nangles) fprintf(fp,"%lu angles\n",nangles); if (nbonds) fprintf(fp,"%ld bonds\n",nbonds);
if (ndihedrals) fprintf(fp,"%lu dihedrals\n",ndihedrals); if (nangles) fprintf(fp,"%ld angles\n",nangles);
if (nimpropers) fprintf(fp,"%lu impropers\n",nimpropers); 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"); fprintf(fp,"\n");
@ -3484,10 +3525,9 @@ char *read_char(FILE *fp)
return value; return value;
} }
uint64_t read_uint64(FILE *fp) bigint read_bigint(FILE *fp)
{ {
uint64_t value; bigint value;
fread(&value,sizeof(uint64_t),1,fp); fread(&value,sizeof(bigint),1,fp);
return value; return value;
} }