git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -37,6 +37,23 @@
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using namespace LAMMPS_NS;
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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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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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NBONDS,NBONDTYPES,BOND_PER_ATOM,
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NANGLES,NANGLETYPES,ANGLE_PER_ATOM,
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NDIHEDRALS,NDIHEDRALTYPES,DIHEDRAL_PER_ATOM,
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NIMPROPERS,NIMPROPERTYPES,IMPROPER_PER_ATOM,
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BOXLO_0,BOXHI_0,BOXLO_1,BOXHI_1,BOXLO_2,BOXHI_2,
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SPECIAL_LJ_1,SPECIAL_LJ_2,SPECIAL_LJ_3,
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SPECIAL_COUL_1,SPECIAL_COUL_2,SPECIAL_COUL_3,
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XY,XZ,YZ};
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enum{MASS,SHAPE,DIPOLE};
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enum{PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER};
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#define LB_FACTOR 1.1
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/* ---------------------------------------------------------------------- */
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@ -112,8 +129,7 @@ void ReadRestart::command(int narg, char **arg)
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// nextra = max # of extra quantities stored with each atom
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group->read_restart(fp);
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if (atom->mass) mass();
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if (atom->dipole) dipole();
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type_arrays();
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force_fields();
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int nextra = modify->read_restart(fp);
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@ -336,7 +352,7 @@ void ReadRestart::header()
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// check restart file version, compare to LAMMPS version
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if (flag == 0) {
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if (flag == VERSION) {
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char *version = read_char();
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if (strcmp(version,universe->version) != 0) {
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error->warning("Restart file version does not match LAMMPS version");
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@ -348,19 +364,19 @@ void ReadRestart::header()
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// reset unit_style only if different
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// so that timestep,neighbor-skin are not changed
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} else if (flag == 1) {
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} else if (flag == UNITS) {
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char *style = read_char();
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if (strcmp(style,update->unit_style) != 0 && me == 0)
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error->warning("Resetting unit_style to restart file value");
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if (strcmp(style,update->unit_style) != 0) update->set_units(style);
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delete [] style;
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} else if (flag == 2) {
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} else if (flag == NTIMESTEP) {
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update->ntimestep = read_int();
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// set dimension from restart file, warn if different
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} else if (flag == 3) {
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} else if (flag == DIMENSION) {
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int dimension = read_int();
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if (dimension != force->dimension && me == 0)
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error->warning("Resetting dimension to restart file value");
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@ -370,18 +386,18 @@ void ReadRestart::header()
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// read nprocs_file from restart file, warn if different
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} else if (flag == 4) {
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} else if (flag == NPROCS) {
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nprocs_file = read_int();
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if (nprocs_file != comm->nprocs && me == 0)
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error->warning("Restart file used different # of processors");
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// don't set procgrid, warn if different
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} else if (flag == 5) {
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} else if (flag == PROCGRID_0) {
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px = read_int();
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} else if (flag == 6) {
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} else if (flag == PROCGRID_1) {
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py = read_int();
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} else if (flag == 7) {
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} else if (flag == PROCGRID_2) {
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pz = read_int();
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if (comm->user_procgrid[0] != 0 &&
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(px != comm->user_procgrid[0] || py != comm->user_procgrid[1] ||
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@ -391,11 +407,11 @@ void ReadRestart::header()
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// don't set newton_pair, warn if different
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// set newton_bond from restart file, warn if different
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} else if (flag == 8) {
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} else if (flag == NEWTON_PAIR) {
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int newton_pair = read_int();
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if (newton_pair != force->newton_pair && me == 0)
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error->warning("Restart file used different newton pair setting");
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} else if (flag == 9) {
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} else if (flag == NEWTON_BOND) {
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int newton_bond = read_int();
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if (newton_bond != force->newton_bond && me == 0)
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error->warning("Resetting newton bond to restart file value");
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@ -405,23 +421,23 @@ void ReadRestart::header()
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// set boundary settings from restart file, warn if different
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} else if (flag == 10) {
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} else if (flag == XPERIODIC) {
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xperiodic = read_int();
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} else if (flag == 11) {
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} else if (flag == YPERIODIC) {
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yperiodic = read_int();
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} else if (flag == 12) {
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} else if (flag == ZPERIODIC) {
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zperiodic = read_int();
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} else if (flag == 13) {
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} else if (flag == BOUNDARY_00) {
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boundary[0][0] = read_int();
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} else if (flag == 14) {
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} else if (flag == BOUNDARY_01) {
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boundary[0][1] = read_int();
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} else if (flag == 15) {
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} else if (flag == BOUNDARY_10) {
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boundary[1][0] = read_int();
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} else if (flag == 16) {
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} else if (flag == BOUNDARY_11) {
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boundary[1][1] = read_int();
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} else if (flag == 17) {
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} else if (flag == BOUNDARY_20) {
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boundary[2][0] = read_int();
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} else if (flag == 18) {
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} else if (flag == BOUNDARY_21) {
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boundary[2][1] = read_int();
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int flag = 0;
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@ -459,7 +475,7 @@ void ReadRestart::header()
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// create new AtomVec class
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// if style = hybrid, read additional sub-class arguments
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} else if (flag == 19) {
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} else if (flag == ATOM_STYLE) {
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char *style = read_char();
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int nwords = 0;
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@ -476,72 +492,72 @@ void ReadRestart::header()
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delete [] words;
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delete [] style;
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} else if (flag == 20) {
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} else if (flag == NATOMS) {
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atom->natoms = read_double();
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} else if (flag == 21) {
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} else if (flag == NTYPES) {
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atom->ntypes = read_int();
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} else if (flag == 22) {
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} else if (flag == NBONDS) {
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atom->nbonds = read_int();
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} else if (flag == 23) {
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} else if (flag == NBONDTYPES) {
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atom->nbondtypes = read_int();
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} else if (flag == 24) {
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} else if (flag == BOND_PER_ATOM) {
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atom->bond_per_atom = read_int();
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} else if (flag == 25) {
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} else if (flag == NANGLES) {
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atom->nangles = read_int();
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} else if (flag == 26) {
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} else if (flag == NANGLETYPES) {
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atom->nangletypes = read_int();
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} else if (flag == 27) {
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} else if (flag == ANGLE_PER_ATOM) {
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atom->angle_per_atom = read_int();
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} else if (flag == 28) {
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} else if (flag == NDIHEDRALS) {
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atom->ndihedrals = read_int();
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} else if (flag == 29) {
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} else if (flag == NDIHEDRALTYPES) {
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atom->ndihedraltypes = read_int();
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} else if (flag == 30) {
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} else if (flag == DIHEDRAL_PER_ATOM) {
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atom->dihedral_per_atom = read_int();
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} else if (flag == 31) {
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} else if (flag == NIMPROPERS) {
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atom->nimpropers = read_int();
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} else if (flag == 32) {
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} else if (flag == NIMPROPERTYPES) {
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atom->nimpropertypes = read_int();
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} else if (flag == 33) {
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} else if (flag == IMPROPER_PER_ATOM) {
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atom->improper_per_atom = read_int();
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} else if (flag == 34) {
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} else if (flag == BOXLO_0) {
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domain->boxlo[0] = read_double();
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} else if (flag == 35) {
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} else if (flag == BOXHI_0) {
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domain->boxhi[0] = read_double();
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} else if (flag == 36) {
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} else if (flag == BOXLO_1) {
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domain->boxlo[1] = read_double();
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} else if (flag == 37) {
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} else if (flag == BOXHI_1) {
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domain->boxhi[1] = read_double();
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} else if (flag == 38) {
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} else if (flag == BOXLO_2) {
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domain->boxlo[2] = read_double();
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} else if (flag == 39) {
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} else if (flag == BOXHI_2) {
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domain->boxhi[2] = read_double();
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} else if (flag == 40) {
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} else if (flag == SPECIAL_LJ_1) {
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force->special_lj[1] = read_double();
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} else if (flag == 41) {
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} else if (flag == SPECIAL_LJ_2) {
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force->special_lj[2] = read_double();
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} else if (flag == 42) {
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} else if (flag == SPECIAL_LJ_3) {
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force->special_lj[3] = read_double();
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} else if (flag == 43) {
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} else if (flag == SPECIAL_COUL_1) {
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force->special_coul[1] = read_double();
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} else if (flag == 44) {
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} else if (flag == SPECIAL_COUL_2) {
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force->special_coul[2] = read_double();
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} else if (flag == 45) {
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} else if (flag == SPECIAL_COUL_3) {
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force->special_coul[3] = read_double();
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} else if (flag == 46) {
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} else if (flag == XY) {
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domain->triclinic = 1;
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domain->xy = read_double();
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} else if (flag == 47) {
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} else if (flag == XZ) {
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domain->triclinic = 1;
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domain->xz = read_double();
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} else if (flag == 48) {
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} else if (flag == YZ) {
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domain->triclinic = 1;
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domain->yz = read_double();
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} else error->all("Invalid flag in header of restart file");
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} else error->all("Invalid flag in header section of restart file");
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flag = read_int();
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}
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@ -549,24 +565,37 @@ void ReadRestart::header()
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/* ---------------------------------------------------------------------- */
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void ReadRestart::mass()
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void ReadRestart::type_arrays()
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{
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double *mass = new double[atom->ntypes+1];
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if (me == 0) fread(&mass[1],sizeof(double),atom->ntypes,fp);
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MPI_Bcast(&mass[1],atom->ntypes,MPI_DOUBLE,0,world);
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atom->set_mass(mass);
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delete [] mass;
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}
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int flag = read_int();
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while (flag >= 0) {
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/* ---------------------------------------------------------------------- */
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if (flag == MASS) {
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double *mass = new double[atom->ntypes+1];
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if (me == 0) fread(&mass[1],sizeof(double),atom->ntypes,fp);
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MPI_Bcast(&mass[1],atom->ntypes,MPI_DOUBLE,0,world);
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atom->set_mass(mass);
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delete [] mass;
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void ReadRestart::dipole()
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{
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double *dipole = new double[atom->ntypes+1];
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if (me == 0) fread(&dipole[1],sizeof(double),atom->ntypes,fp);
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MPI_Bcast(&dipole[1],atom->ntypes,MPI_DOUBLE,0,world);
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atom->set_dipole(dipole);
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delete [] dipole;
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} else if (flag == SHAPE) {
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double **shape =
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memory->create_2d_double_array(atom->ntypes+1,3,"restart:shape");
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if (me == 0) fread(&shape[1][0],sizeof(double),atom->ntypes*3,fp);
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MPI_Bcast(&shape[1][0],atom->ntypes*3,MPI_DOUBLE,0,world);
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atom->set_shape(shape);
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memory->destroy_2d_double_array(shape);
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} else if (flag == DIPOLE) {
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double *dipole = new double[atom->ntypes+1];
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if (me == 0) fread(&dipole[1],sizeof(double),atom->ntypes,fp);
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MPI_Bcast(&dipole[1],atom->ntypes,MPI_DOUBLE,0,world);
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atom->set_dipole(dipole);
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delete [] dipole;
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} else error->all("Invalid flag in type arrays section of restart file");
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flag = read_int();
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}
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}
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/* ---------------------------------------------------------------------- */
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@ -576,47 +605,45 @@ void ReadRestart::force_fields()
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int n;
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char *style;
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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if (n) {
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style = (char *) memory->smalloc(n*sizeof(char),"read_restart:style");
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if (me == 0) fread(style,sizeof(char),n,fp);
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MPI_Bcast(style,n,MPI_CHAR,0,world);
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int flag = read_int();
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while (flag >= 0) {
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if (force->pair == NULL || strcmp(style,force->pair_style)) {
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if (force->pair && me == 0)
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error->warning("Resetting pair_style to restart file value");
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force->create_pair(style);
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}
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memory->sfree(style);
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force->pair->read_restart(fp);
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} else force->create_pair("none");
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if (atom->avec->bonds_allow) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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if (n) {
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style = (char *) memory->smalloc(n*sizeof(char),"read_restart:style");
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if (flag == PAIR) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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style = new char[n];
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if (me == 0) fread(style,sizeof(char),n,fp);
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MPI_Bcast(style,n,MPI_CHAR,0,world);
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if (force->pair == NULL || strcmp(style,force->pair_style)) {
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if (force->pair && me == 0)
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error->warning("Resetting pair_style to restart file value");
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force->create_pair(style);
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}
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delete [] style;
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force->pair->read_restart(fp);
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} else if (flag == BOND) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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style = new char[n];
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if (me == 0) fread(style,sizeof(char),n,fp);
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MPI_Bcast(style,n,MPI_CHAR,0,world);
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if (force->bond == NULL || strcmp(style,force->bond_style)) {
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if (force->bond && me == 0)
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error->warning("Resetting bond_style to restart file value");
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force->create_bond(style);
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}
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memory->sfree(style);
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delete [] style;
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force->bond->read_restart(fp);
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} else force->create_bond("none");
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}
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if (atom->avec->angles_allow) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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if (n) {
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style = (char *) memory->smalloc(n*sizeof(char),"read_restart:style");
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} else if (flag == ANGLE) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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style = new char[n];
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if (me == 0) fread(style,sizeof(char),n,fp);
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MPI_Bcast(style,n,MPI_CHAR,0,world);
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@ -626,16 +653,13 @@ void ReadRestart::force_fields()
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force->create_angle(style);
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}
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memory->sfree(style);
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delete [] style;
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force->angle->read_restart(fp);
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} else force->create_angle("none");
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}
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if (atom->avec->dihedrals_allow) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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if (n) {
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style = (char *) memory->smalloc(n*sizeof(char),"read_restart:style");
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} else if (flag == DIHEDRAL) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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style = new char[n];
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if (me == 0) fread(style,sizeof(char),n,fp);
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MPI_Bcast(style,n,MPI_CHAR,0,world);
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@ -645,16 +669,13 @@ void ReadRestart::force_fields()
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force->create_dihedral(style);
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}
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memory->sfree(style);
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delete [] style;
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force->dihedral->read_restart(fp);
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} else force->create_dihedral("none");
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}
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if (atom->avec->impropers_allow) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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if (n) {
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style = (char *) memory->smalloc(n*sizeof(char),"read_restart:style");
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} else if (flag == IMPROPER) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
|
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MPI_Bcast(&n,1,MPI_INT,0,world);
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style = new char[n];
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if (me == 0) fread(style,sizeof(char),n,fp);
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MPI_Bcast(style,n,MPI_CHAR,0,world);
|
||||
|
||||
@ -664,9 +685,12 @@ void ReadRestart::force_fields()
|
||||
force->create_improper(style);
|
||||
}
|
||||
|
||||
memory->sfree(style);
|
||||
delete [] style;
|
||||
force->improper->read_restart(fp);
|
||||
} else force->create_improper("none");
|
||||
|
||||
} else error->all("Invalid flag in force field section of restart file");
|
||||
|
||||
flag = read_int();
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
Reference in New Issue
Block a user