forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5502 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
f829677581
commit
15c856bcaa
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@ -35,9 +35,15 @@
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#define MAX_GROUP 32
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// these should match settings in src/lmptype.h
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typedef int tagint;
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typedef int64_t bigint;
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// same as write_restart.cpp
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enum{VERSION,UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID_0,PROCGRID_1,PROCGRID_2,
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enum{VERSION,SMALLINT,TAGINT,BIGINT,
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UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID_0,PROCGRID_1,PROCGRID_2,
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NEWTON_PAIR,NEWTON_BOND,XPERIODIC,YPERIODIC,ZPERIODIC,
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BOUNDARY_00,BOUNDARY_01,BOUNDARY_10,BOUNDARY_11,BOUNDARY_20,BOUNDARY_21,
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ATOM_STYLE,NATOMS,NTYPES,
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@ -65,7 +71,8 @@ class Data {
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// global settings
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char *version;
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int ntimestep;
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int size_smallint,size_tagint,size_bigint;
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bigint ntimestep;
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int nprocs;
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char *unit_style;
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int dimension;
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@ -79,8 +86,8 @@ class Data {
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int style_ellipsoid,style_full,style_granular;
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int style_hybrid,style_molecular,style_peri;
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uint64_t natoms;
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uint64_t nbonds,nangles,ndihedrals,nimpropers;
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bigint natoms;
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bigint nbonds,nangles,ndihedrals,nimpropers;
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int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
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int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
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int triclinic;
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@ -183,7 +190,8 @@ class Data {
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double *mass,*shape,*dipole;
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double *x,*y,*z,*vx,*vy,*vz;
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double *omegax,*omegay,*omegaz;
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int *tag,*type,*mask,*image;
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tagint *tag;
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int *type,*mask,*image;
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int *molecule;
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double *q,*mux,*muy,*muz,*radius,*density,*vfrac,*rmass;
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double *s0,*x0x,*x0y,*x0z;
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@ -287,7 +295,7 @@ int atom_peri(double *, Data &, int);
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int read_int(FILE *fp);
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double read_double(FILE *fp);
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char *read_char(FILE *fp);
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uint64_t read_uint64(FILE *fp);
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bigint read_bigint(FILE *fp);
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// ---------------------------------------------------------------------
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// main program
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@ -332,6 +340,14 @@ int main (int argc, char **argv)
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Data data;
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header(fp,data);
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if (data.size_smallint != sizeof(int) ||
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data.size_tagint != sizeof(tagint) ||
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data.size_bigint != sizeof(bigint)) {
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printf("ERROR: Data type sizes in restart file "
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"are incompatible with restart2data.cpp\n");
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return 1;
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}
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groups(fp);
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type_arrays(fp,data);
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force_fields(fp,data);
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@ -434,8 +450,11 @@ void header(FILE *fp, Data &data)
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printf(" restart2data version = %s\n",version);
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}
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}
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else if (flag == SMALLINT) data.size_smallint = read_int(fp);
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else if (flag == TAGINT) data.size_tagint = read_int(fp);
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else if (flag == BIGINT) data.size_bigint = read_int(fp);
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else if (flag == UNITS) data.unit_style = read_char(fp);
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else if (flag == NTIMESTEP) data.ntimestep = read_int(fp);
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else if (flag == NTIMESTEP) data.ntimestep = read_bigint(fp);
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else if (flag == DIMENSION) data.dimension = read_int(fp);
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else if (flag == NPROCS) data.nprocs = read_int(fp);
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else if (flag == PROCGRID_0) data.px = read_int(fp);
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@ -478,18 +497,18 @@ void header(FILE *fp, Data &data)
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}
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}
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else if (flag == NATOMS) data.natoms = read_uint64(fp);
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else if (flag == NATOMS) data.natoms = read_bigint(fp);
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else if (flag == NTYPES) data.ntypes = read_int(fp);
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else if (flag == NBONDS) data.nbonds = read_uint64(fp);
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else if (flag == NBONDS) data.nbonds = read_bigint(fp);
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else if (flag == NBONDTYPES) data.nbondtypes = read_int(fp);
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else if (flag == BOND_PER_ATOM) data.bond_per_atom = read_int(fp);
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else if (flag == NANGLES) data.nangles = read_uint64(fp);
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else if (flag == NANGLES) data.nangles = read_bigint(fp);
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else if (flag == NANGLETYPES) data.nangletypes = read_int(fp);
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else if (flag == ANGLE_PER_ATOM) data.angle_per_atom = read_int(fp);
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else if (flag == NDIHEDRALS) data.ndihedrals = read_uint64(fp);
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else if (flag == NDIHEDRALS) data.ndihedrals = read_bigint(fp);
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else if (flag == NDIHEDRALTYPES) data.ndihedraltypes = read_int(fp);
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else if (flag == DIHEDRAL_PER_ATOM) data.dihedral_per_atom = read_int(fp);
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else if (flag == NIMPROPERS) data.nimpropers = read_uint64(fp);
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else if (flag == NIMPROPERS) data.nimpropers = read_bigint(fp);
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else if (flag == NIMPROPERTYPES) data.nimpropertypes = read_int(fp);
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else if (flag == IMPROPER_PER_ATOM) data.improper_per_atom = read_int(fp);
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else if (flag == BOXLO_0) data.xlo = read_double(fp);
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@ -2599,11 +2618,19 @@ void Data::stats()
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printf(" Restart file version = %s\n",version);
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printf(" Ntimestep = %d\n",ntimestep);
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printf(" Nprocs = %d\n",nprocs);
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printf(" Natoms = %lu\n",natoms);
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printf(" Nbonds = %lu\n",nbonds);
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printf(" Nangles = %lu\n",nangles);
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printf(" Ndihedrals = %lu\n",ndihedrals);
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printf(" Nimpropers = %lu\n",nimpropers);
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if (size_bigint == 8) {
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printf(" Natoms = %ld\n",natoms);
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printf(" Nbonds = %ld\n",nbonds);
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printf(" Nangles = %ld\n",nangles);
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printf(" Ndihedrals = %ld\n",ndihedrals);
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printf(" Nimpropers = %ld\n",nimpropers);
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} else if (size_bigint == 4) {
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printf(" Natoms = %d\n",natoms);
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printf(" Nbonds = %d\n",nbonds);
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printf(" Nangles = %d\n",nangles);
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printf(" Ndihedrals = %d\n",ndihedrals);
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printf(" Nimpropers = %d\n",nimpropers);
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}
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printf(" Unit style = %s\n",unit_style);
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printf(" Atom style = %s\n",atom_style);
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printf(" Pair style = %s\n",pair_style);
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@ -2626,16 +2653,30 @@ void Data::stats()
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void Data::write(FILE *fp, FILE *fp2)
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{
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fprintf(fp,"LAMMPS data file from restart file: timestep = %d, procs = %d\n",
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ntimestep,nprocs);
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if (size_bigint == 8)
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fprintf(fp,
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"LAMMPS data file from restart file: timestep = %ld, procs = %d\n",
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ntimestep,nprocs);
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else
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fprintf(fp,
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"LAMMPS data file from restart file: timestep = %d, procs = %d\n",
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ntimestep,nprocs);
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fprintf(fp,"\n");
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fprintf(fp,"%lu atoms\n",natoms);
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if (nbonds) fprintf(fp,"%lu bonds\n",nbonds);
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if (nangles) fprintf(fp,"%lu angles\n",nangles);
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if (ndihedrals) fprintf(fp,"%lu dihedrals\n",ndihedrals);
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if (nimpropers) fprintf(fp,"%lu impropers\n",nimpropers);
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if (size_bigint == 8) {
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fprintf(fp,"%ld atoms\n",natoms);
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if (nbonds) fprintf(fp,"%ld bonds\n",nbonds);
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if (nangles) fprintf(fp,"%ld angles\n",nangles);
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if (ndihedrals) fprintf(fp,"%ld dihedrals\n",ndihedrals);
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if (nimpropers) fprintf(fp,"%ld impropers\n",nimpropers);
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} else if (size_bigint == 4) {
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fprintf(fp,"%d atoms\n",natoms);
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if (nbonds) fprintf(fp,"%d bonds\n",nbonds);
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if (nangles) fprintf(fp,"%d angles\n",nangles);
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if (ndihedrals) fprintf(fp,"%d dihedrals\n",ndihedrals);
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if (nimpropers) fprintf(fp,"%d impropers\n",nimpropers);
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} else
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fprintf(fp,"\n");
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@ -3484,10 +3525,9 @@ char *read_char(FILE *fp)
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return value;
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}
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uint64_t read_uint64(FILE *fp)
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bigint read_bigint(FILE *fp)
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{
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uint64_t value;
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fread(&value,sizeof(uint64_t),1,fp);
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bigint value;
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fread(&value,sizeof(bigint),1,fp);
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return value;
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}
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