int tclcommand_nemd(ClientData data, Tcl_Interp *interp, int argc,
char **argv) {
#ifdef NEMD
int status = TCL_OK;
INTEG_TRACE(fprintf(stderr, "%d: nemd:\n", this_node));
Tcl_ResetResult(interp);
/* print nemd status */
if (argc == 1) {
status = tclcommand_nemd_print_status(interp);
} else if (ARG1_IS_S("off")) {
nemd_method = NEMD_METHOD_OFF;
status = nemd_free();
} else if (ARG1_IS_S("exchange")) {
status = tclcommand_nemd_parse_exchange(interp, argc, argv);
} else if (ARG1_IS_S("shearrate")) {
status = tclcommand_nemd_parse_shearrate(interp, argc, argv);
} else if (ARG1_IS_S("profile")) {
status = tclcommand_nemd_parse_and_print_profile(interp);
} else if (ARG1_IS_S("viscosity")) {
status = tclcommand_nemd_parse_and_print_viscosity(interp);
} else {
Tcl_AppendResult(interp, "Unkwnown keyword: \n", (char *)NULL);
return tclcommand_nemd_print_usage(interp);
}
return gather_runtime_errors(interp, status);
#endif
INTEG_TRACE(
fprintf(stderr, "%d: call to nemd but not compiled in!\n", this_node));
return tclcommand_nemd_print_usage(interp);
}
int tclcommand_metadynamics(ClientData data, Tcl_Interp *interp, int argc, char **argv)
{
int err = TCL_OK;
/* print metadynamics status */
if(argc == 1) return tclcommand_metadynamics_print_status(interp);
if ( ARG1_IS_S("set") ) {
argc--;
argv++;
if (argc == 1) {
Tcl_AppendResult(interp, "wrong # args: \n", (char *)NULL);
return tclcommand_metadynamics_print_usage(interp, argc, argv);
}
}
if ( ARG1_IS_S("off") )
err = tclcommand_metadynamics_parse_off(interp, argc, argv);
else if ( ARG1_IS_S("distance"))
err = tclcommand_metadynamics_parse_distance(interp, argc, argv);
else if ( ARG1_IS_S("relative_z"))
err = tclcommand_metadynamics_parse_relative_z(interp, argc, argv);
else if ( ARG1_IS_S("print_stat"))
err = tclcommand_metadynamics_print_stat(interp, argc, argv);
else if ( ARG1_IS_S("load_stat"))
err = tclcommand_metadynamics_parse_load_stat(interp, argc, argv);
else {
Tcl_AppendResult(interp, "Unknown metadynamics command ", argv[1], "\n", (char *)NULL);
return tclcommand_metadynamics_print_usage(interp, argc, argv);
}
return gather_runtime_errors(interp, err);
}
int tclcommand_change_volume(ClientData data, Tcl_Interp *interp, int argc, char **argv) {
char buffer[50 + TCL_DOUBLE_SPACE + TCL_INTEGER_SPACE];
char *mode;
double d_new = box_l[0];
int dir = -1;
if (argc < 2) {
Tcl_AppendResult(interp, "Wrong # of args! Usage: change_volume { <V_new> | <L_new> { x | y | z | xyz } }", (char *)NULL); return (TCL_ERROR);
}
if (Tcl_GetDouble(interp, argv[1], &d_new) == TCL_ERROR) return (TCL_ERROR);
if (argc == 3) {
mode = argv[2];
if (!strncmp(mode, "x", strlen(mode))) dir = 0;
else if (!strncmp(mode, "y", strlen(mode))) dir = 1;
else if (!strncmp(mode, "z", strlen(mode))) dir = 2;
else if (!strncmp(mode, "xyz", strlen(mode))) dir = 3;
}
else if (argc > 3) {
Tcl_AppendResult(interp, "Wrong # of args! Usage: change_volume { <V_new> | <L_new> { x | y | z | xyz } }", (char *)NULL); return (TCL_ERROR);
}
if (dir < 0) {
d_new = pow(d_new,1./3.);
rescale_boxl(3,d_new);
}
else {
rescale_boxl(dir,d_new);
}
sprintf(buffer, "%f", box_l[0]*box_l[1]*box_l[2]);
Tcl_AppendResult(interp, buffer, (char *)NULL);
return gather_runtime_errors(interp, TCL_OK);
}
int tclcommand_cellsystem(ClientData data, Tcl_Interp *interp,
int argc, char **argv)
{
int err = 0;
if (argc <= 1) {
Tcl_AppendResult(interp, "usage: cellsystem <system> <params>", (char *)NULL);
return TCL_ERROR;
}
if (ARG1_IS_S("domain_decomposition")) {
if (argc > 2) {
if (ARG_IS_S(2,"-verlet_list"))
dd.use_vList = 1;
else if(ARG_IS_S(2,"-no_verlet_list"))
dd.use_vList = 0;
else{
Tcl_AppendResult(interp, "wrong flag to",argv[0],
" : should be \" -verlet_list or -no_verlet_list \"",
(char *) NULL);
return (TCL_ERROR);
}
}
/** by default use verlet list */
else dd.use_vList = 1;
mpi_bcast_cell_structure(CELL_STRUCTURE_DOMDEC);
}
else if (ARG1_IS_S("nsquare"))
mpi_bcast_cell_structure(CELL_STRUCTURE_NSQUARE);
else if (ARG1_IS_S("layered")) {
if (argc > 2) {
if (!ARG_IS_I(2, n_layers))
return TCL_ERROR;
if (n_layers <= 0) {
Tcl_AppendResult(interp, "layer height should be positive", (char *)NULL);
return TCL_ERROR;
}
determine_n_layers = 0;
}
/* check node grid. All we can do is 1x1xn. */
if (node_grid[0] != 1 || node_grid[1] != 1) {
node_grid[0] = node_grid[1] = 1;
node_grid[2] = n_nodes;
err = mpi_bcast_parameter(FIELD_NODEGRID);
}
else
err = 0;
if (!err)
mpi_bcast_cell_structure(CELL_STRUCTURE_LAYERED);
}
else {
Tcl_AppendResult(interp, "unkown cell structure type \"", argv[1],"\"", (char *)NULL);
return TCL_ERROR;
}
return gather_runtime_errors(interp, TCL_OK);
}
int tclcommand_thermostat(ClientData data, Tcl_Interp *interp, int argc, char **argv)
{
int err = TCL_OK;
THERMO_TRACE(fprintf(stderr,"%d: thermostat:\n",this_node));
/* print thermostat status */
if(argc == 1) return tclcommand_thermostat_print_all(interp);
if ( ARG1_IS_S("set") ) {
argc--;
argv++;
if (argc == 1) {
Tcl_AppendResult(interp, "wrong # args: \n", (char *)NULL);
return tclcommand_thermostat_print_usage(interp, argc, argv);
}
}
if ( ARG1_IS_S("off") )
err = tclcommand_thermostat_parse_off(interp, argc, argv);
else if ( ARG1_IS_S("langevin"))
err = tclcommand_thermostat_parse_langevin(interp, argc, argv);
#ifdef DPD
else if ( ARG1_IS_S("dpd") )
err = tclcommand_thermostat_parse_dpd(interp, argc, argv);
#endif
#ifdef INTER_DPD
else if ( ARG1_IS_S("inter_dpd") )
err = tclcommand_thermostat_parse_inter_dpd(interp, argc, argv);
#endif
#ifdef NPT
else if ( ARG1_IS_S("npt_isotropic") )
err = tclcommand_thermostat_parse_npt_isotropic(interp, argc, argv);
#endif
#if defined(LB) || defined(LB_GPU)
else if ( ARG1_IS_S("lb"))
err = tclcommand_thermostat_parse_lb(interp, argc-1, argv+1);
#endif
#ifdef GHMC
else if ( ARG1_IS_S("ghmc") )
err = tclcommand_thermostat_parse_ghmc(interp, argc, argv);
#endif
else if ( ARG1_IS_S("cpu"))
err = tclcommand_thermostat_parse_cpu(interp, argc, argv);
#if defined(SD) || defined(BD)
#ifdef SD
else if ( ARG1_IS_S("sd") )
err = tclcommand_thermostat_parse_sd(interp, argc, argv);
#endif // SD
else if ( ARG1_IS_S("bd") )
err = tclcommand_thermostat_parse_bd(interp, argc, argv);
#endif //SD || BD
else {
Tcl_AppendResult(interp, "Unknown thermostat ", argv[1], "\n", (char *)NULL);
return tclcommand_thermostat_print_usage(interp, argc, argv);
}
return gather_runtime_errors(interp, err);
}
int tclcommand_integrate(ClientData data, Tcl_Interp *interp, int argc, char **argv)
{
int n_steps;
int i;
INTEG_TRACE(fprintf(stderr,"%d: integrate:\n",this_node));
if (argc < 1) {
Tcl_AppendResult(interp, "wrong # args: \n\"", (char *) NULL);
return tclcommand_integrate_print_usage(interp); }
else if (argc < 2) { return tclcommand_integrate_print_status(interp); }
if (ARG1_IS_S("set")) {
if (argc < 3) return tclcommand_integrate_print_status(interp);
if (ARG_IS_S(2,"nvt")) return tclcommand_integrate_set_nvt(interp, argc, argv);
#ifdef NPT
else if (ARG_IS_S(2,"npt_isotropic")) return tclcommand_integrate_set_npt_isotropic(interp, argc, argv);
#endif
else {
Tcl_AppendResult(interp, "unknown integrator method:\n", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
}
} else if ( !ARG_IS_I(1,n_steps) ) return tclcommand_integrate_print_usage(interp);
/* go on with integrate <n_steps> */
if(n_steps < 0) {
Tcl_AppendResult(interp, "illegal number of steps (must be >0) \n", (char *) NULL);
return tclcommand_integrate_print_usage(interp);;
}
/* perform integration */
if (!correlations_autoupdate) {
if (mpi_integrate(n_steps))
return gather_runtime_errors(interp, TCL_OK);
} else {
for (i=0; i<n_steps; i++) {
if (mpi_integrate(1))
return gather_runtime_errors(interp, TCL_OK);
autoupdate_correlations();
}
}
return TCL_OK;
}
int tclcommand_inter_coulomb_parse_mmm1d(Tcl_Interp *interp, int argc, char **argv)
{
double switch_rad, maxPWerror;
if (argc < 2) {
Tcl_AppendResult(interp, "wrong # arguments: inter coulomb mmm1d <switch radius> "
"{<bessel cutoff>} <maximal error for near formula> | tune <maximal pairwise error>", (char *) NULL);
return TCL_ERROR;
}
if (ARG0_IS_S("tune")) {
/* autodetermine bessel cutoff AND switching radius */
if (! ARG_IS_D(1, maxPWerror))
return TCL_ERROR;
switch_rad = -1;
}
else {
if (argc == 2) {
/* autodetermine bessel cutoff */
if ((! ARG_IS_D(0, switch_rad)) ||
(! ARG_IS_D(1, maxPWerror)))
return TCL_ERROR;
}
else {
Tcl_AppendResult(interp, "wrong # arguments: inter coulomb mmm1d <switch radius> "
"<maximal error for near formula> | tune <maximal pairwise error>", (char *) NULL);
return TCL_ERROR;
}
if (switch_rad <= 0 || switch_rad > box_l[2]) {
Tcl_AppendResult(interp, "switching radius is not between 0 and box_l[2]", (char *)NULL);
return TCL_ERROR;
}
}
MMM1D_set_params(switch_rad, maxPWerror);
char *log = NULL;
int result = mmm1d_tune(&log) == ES_OK ? TCL_OK : TCL_ERROR;
Tcl_AppendResult(interp, log, NULL);
if (log)
free(log);
return gather_runtime_errors(interp, result);
}
int tclcommand_external_potential_tabulated(Tcl_Interp* interp, int argc, char **argv, ExternalPotential* e)
{
char* filename =0;
DoubleList scalelist;
init_doublelist(&scalelist);
while (argc>0) {
if (ARG0_IS_S("file") ) {
if (argc>1) {
filename = argv[1];
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "Usage: external_potential file <filename>\n" , (char *)NULL);
return TCL_ERROR;
}
} else if (ARG0_IS_S("scale")) {
if (argc>1 && ARG_IS_DOUBLELIST(1, scalelist)) {
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "Usage: external_potential tabulated scale <float>\n" , (char *)NULL);
return TCL_ERROR;
}
} else {
Tcl_AppendResult(interp, "Unknown argument to external_potential: " , argv[0], "\n", (char *)NULL);
return TCL_ERROR;
}
}
if (filename == 0) {
Tcl_AppendResult(interp, "No filename given to external_potential tabulated\n" , (char *)NULL);
return TCL_ERROR;
}
if (external_potential_tabulated_init(n_external_potentials-1, filename, scalelist.n, scalelist.e)==ES_ERROR) {
Tcl_AppendResult(interp, "Error creating external potential\n" , (char *)NULL);
return TCL_ERROR;
}
return gather_runtime_errors(interp, TCL_OK);
}
int tclcommand_setmd(ClientData data, Tcl_Interp *interp,
int argc, char **argv)
{
union {
int intbuf[MAX_DIMENSION];
double doublebuf[MAX_DIMENSION];
} databuf;
char buffer[TCL_DOUBLE_SPACE + 5];
int i, j;
int all = (argc == 1), writing = (argc >= 3);
/* loop over all global variables. Has two purposes:
either we write al variables or search for the one
to write */
for (i = 0; fields[i].data != NULL; i++) {
if (all || !strncmp(argv[1], fields[i].name, strlen(argv[1]))) {
if (!all) {
if ((int)strlen(argv[1]) < fields[i].min_length) {
Tcl_AppendResult(interp, "Argument \"",argv[1],"\" not long ", (char *) NULL);
Tcl_AppendResult(interp, "enough to identify a setmd variable!", (char *) NULL);
return (TCL_ERROR);
}
if (writing) {
/* set */
/* parse in data */
if (argc != 2 + fields[i].dimension) {
sprintf(buffer, "%d", fields[i].dimension);
Tcl_AppendResult(interp, "\"", argv[1],
"\" has dimension ",
buffer, (char *) NULL);
sprintf(buffer, " not %d", argc - 2);
Tcl_AppendResult(interp, buffer, (char *) NULL);
return (TCL_ERROR);
}
/* get new value */
for (j = 0; j < fields[i].dimension; j++) {
switch (fields[i].type) {
case TYPE_INT:
if (Tcl_GetInt(interp, argv[2 + j], databuf.intbuf + j) == TCL_ERROR)
return (TCL_ERROR);
break;
case TYPE_BOOL: {
int dta;
if (Tcl_GetInt(interp, argv[2 + j], &dta))
return (TCL_ERROR);
if (dta) {
databuf.intbuf[0] |= (1L << j);
} else {
databuf.intbuf[0] &= ~(1L << j);
}
break;
}
case TYPE_DOUBLE:
if (Tcl_GetDouble(interp, argv[2 + j], databuf.doublebuf + j))
return (TCL_ERROR);
break;
default: ;
}
}
if (find_callback(i)(interp, databuf.intbuf) != TCL_OK)
return gather_runtime_errors(interp, TCL_ERROR);
/* fall through to write out the set value immediately again */
}
}
/* get */
if (all) {
if (i != 0)
Tcl_AppendResult(interp, " ", (char *)NULL);
Tcl_AppendResult(interp, "{", fields[i].name, " ", (char *)NULL);
}
for (j = 0; j < fields[i].dimension; j++) {
switch (fields[i].type) {
case TYPE_INT:
sprintf(buffer, "%d", ((int *)fields[i].data)[j]);
break;
case TYPE_BOOL: {
if ((*(int *)fields[i].data) & (1L << j))
strcpy(buffer, "1");
else
strcpy(buffer, "0");
break;
}
case TYPE_DOUBLE:
Tcl_PrintDouble(interp, ((double *)fields[i].data)[j], buffer);
break;
default: ;
}
Tcl_AppendResult(interp, buffer, (char *) NULL);
if (j < fields[i].dimension - 1)
Tcl_AppendResult(interp, " ", (char *) NULL);
}
if (all)
Tcl_AppendResult(interp, "}", (char *)NULL);
/* wrote out one value, so skip rest */
if (!all) {
if (writing)
return gather_runtime_errors(interp, TCL_OK);
else
return (TCL_OK);
}
}
}
if (all)
return TCL_OK;
Tcl_AppendResult(interp, "unknown md variable \"",
argv[1], "\"", (char *) NULL);
return (TCL_ERROR);
}
int tclcommand_integrate(ClientData data, Tcl_Interp *interp, int argc,
char **argv) {
int n_steps, reuse_forces = 0;
INTEG_TRACE(fprintf(stderr, "%d: integrate:\n", this_node));
if (argc < 1) {
Tcl_AppendResult(interp, "wrong # args: \n\"", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
} else if (argc < 2) {
return tclcommand_integrate_print_status(interp);
}
if (ARG1_IS_S("set")) {
if (argc < 3)
return tclcommand_integrate_print_status(interp);
if (ARG_IS_S(2, "nvt"))
return tclcommand_integrate_set_nvt(interp, argc, argv);
#ifdef NPT
else if (ARG_IS_S(2, "npt_isotropic"))
return tclcommand_integrate_set_npt_isotropic(interp, argc, argv);
#endif
else {
Tcl_AppendResult(interp, "unknown integrator method:\n", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
}
} else {
if (!ARG_IS_I(1, n_steps))
return tclcommand_integrate_print_usage(interp);
// actual integration
if ((argc == 3) && ARG_IS_S(2, "reuse_forces")) {
reuse_forces = 1;
} else if ((argc == 3) && ARG_IS_S(2, "recalc_forces")) {
reuse_forces = -1;
} else if (argc != 2)
return tclcommand_integrate_print_usage(interp);
}
/* go on with integrate <n_steps> */
if (n_steps < 0) {
Tcl_AppendResult(interp, "illegal number of steps (must be >0) \n",
(char *)NULL);
return tclcommand_integrate_print_usage(interp);
;
}
/* if skin wasn't set, do an educated guess now */
if (!skin_set) {
if (max_cut == 0.0) {
Tcl_AppendResult(interp, "cannot automatically determine skin, please "
"set it manually via \"setmd skin\"\n",
(char *)NULL);
return TCL_ERROR;
}
skin = 0.4 * max_cut;
mpi_bcast_parameter(FIELD_SKIN);
}
/* perform integration */
if (!correlations_autoupdate && !observables_autoupdate) {
if (mpi_integrate(n_steps, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
} else {
for (int i = 0; i < n_steps; i++) {
if (mpi_integrate(1, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
reuse_forces = 1;
autoupdate_observables();
autoupdate_correlations();
}
if (n_steps == 0) {
if (mpi_integrate(0, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
}
}
return TCL_OK;
}
int tclcommand_lbboundary(ClientData data, Tcl_Interp *interp, int argc, char **argv)
{
#if defined (LB_BOUNDARIES) || defined (LB_BOUNDARIES_GPU)
int status = TCL_ERROR, c_num;
if ( lattice_switch == LATTICE_OFF ) {
fprintf (stderr ,"WARNING: Specifying boundaries before using lbfluid assumes a CPU implementation of the LB.\n");
fprintf (stderr ,"WARNING: This will lead to unexpected behavior if a GPU LB fluid is later used since the boundaries wont exist.\n");
}
if (argc < 2)
return tclcommand_lbboundary_print_all(interp);
if(ARG_IS_S(1, "wall")) {
status = tclcommand_lbboundary_wall(generate_lbboundary(),interp, argc - 2, argv + 2);
if (lattice_switch & LATTICE_LB_GPU) {
mpi_bcast_lbboundary(-3);
} else
mpi_bcast_lbboundary(-1);
}
else if(ARG_IS_S(1, "sphere")) {
status = tclcommand_lbboundary_sphere(generate_lbboundary(),interp, argc - 2, argv + 2);
if (lattice_switch & LATTICE_LB_GPU) {
mpi_bcast_lbboundary(-3);
} else
mpi_bcast_lbboundary(-1);
}
else if(ARG_IS_S(1, "cylinder")) {
status = tclcommand_lbboundary_cylinder(generate_lbboundary(),interp, argc - 2, argv + 2);
if (lattice_switch & LATTICE_LB_GPU) {
mpi_bcast_lbboundary(-3);
} else
mpi_bcast_lbboundary(-1);
}
else if(ARG_IS_S(1, "rhomboid")) {
status = tclcommand_lbboundary_rhomboid(generate_lbboundary(),interp, argc - 2, argv + 2);
if (lattice_switch & LATTICE_LB_GPU) {
mpi_bcast_lbboundary(-3);
} else
mpi_bcast_lbboundary(-1);
}
else if(ARG_IS_S(1, "pore")) {
status = tclcommand_lbboundary_pore(generate_lbboundary(),interp, argc - 2, argv + 2);
if (lattice_switch & LATTICE_LB_GPU) {
mpi_bcast_lbboundary(-3);
} else
mpi_bcast_lbboundary(-1);
}
else if(ARG_IS_S(1, "stomatocyte")) {
status = tclcommand_lbboundary_stomatocyte(generate_lbboundary(),interp, argc - 2, argv + 2);
if (lattice_switch & LATTICE_LB_GPU) {
mpi_bcast_lbboundary(-3);
} else
mpi_bcast_lbboundary(-1);
}
else if(ARG_IS_S(1, "hollow_cone")) {
status = tclcommand_lbboundary_hollow_cone(generate_lbboundary(),interp, argc - 2, argv + 2);
if (lattice_switch & LATTICE_LB_GPU) {
mpi_bcast_lbboundary(-3);
} else
mpi_bcast_lbboundary(-1);
}
else if(ARG_IS_S(1, "force")) {
if(argc != 3 || Tcl_GetInt(interp, argv[2], &(c_num)) == TCL_ERROR) {
Tcl_AppendResult(interp, "Usage: lbboundary force $n",(char *) NULL);
return (TCL_ERROR);
}
if(c_num < 0 || c_num >= n_lb_boundaries) {
Tcl_AppendResult(interp, "Error in lbboundary force: The selected boundary does not exist",(char *) NULL);
return (TCL_ERROR);
}
#if defined (LB) || defined (LB_GPU)
char buffer[3*TCL_DOUBLE_SPACE+3];
double force[3];
status = lbboundary_get_force(c_num, force);
for (int i = 0; i < 3; i++) {
Tcl_PrintDouble(interp, force[i], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
#endif
}
else if(ARG_IS_S(1, "delete")) {
if(argc < 3) {
/* delete all */
mpi_bcast_lbboundary(-2);
status = TCL_OK;
}
else {
if (lattice_switch & LATTICE_LB_GPU) {
Tcl_AppendResult(interp, "Cannot delete individual lb boundaries",(char *) NULL);
return(TCL_ERROR);
}
if(Tcl_GetInt(interp, argv[2], &(c_num)) == TCL_ERROR) return (TCL_ERROR);
if(c_num < 0 || c_num >= n_lb_boundaries) {
Tcl_AppendResult(interp, "Can not delete non existing lbboundary",(char *) NULL);
return (TCL_ERROR);
}
mpi_bcast_lbboundary(c_num);
status = TCL_OK;
}
}
else if(argc == 2 && Tcl_GetInt(interp, argv[1], &c_num) == TCL_OK) {
tclcommand_printLbBoundaryToResult(interp, c_num);
status = TCL_OK;
}
else {
Tcl_AppendResult(interp, "possible lbboundary parameters: wall, sphere, cylinder, rhomboid, pore, stomatocyte, hollow_cone, delete {c} to delete lbboundary",(char *) NULL);
return (TCL_ERROR);
}
return gather_runtime_errors(interp, status);
#else /* !defined(LB_BOUNDARIES) || !defined(LB_BOUNDARIES_GPU */
Tcl_AppendResult(interp, "LB_BOUNDARIES/LB_BOUNDARIES_GPU not compiled in!" ,(char *) NULL);
return (TCL_ERROR);
#endif /* LB_BOUNDARIES or LB_BOUNDARIES_GPU */
}
int tclcommand_lbfluid(ClientData data, Tcl_Interp *interp, int argc, char **argv) {
#if defined (LB) || defined (LB_GPU)
argc--; argv++;
/**if we have LB the LB cpu is set by default */
#ifdef LB
if(!(lattice_switch & LATTICE_LB_GPU)) lattice_switch = lattice_switch | LATTICE_LB;
#else
lattice_switch = lattice_switch | LATTICE_LB_GPU;
#endif
int err = TCL_OK;
double floatarg;
#ifdef EXTERNAL_FORCES
double vectarg[3];
#endif
if (argc < 1) {
lbfluid_tcl_print_usage(interp);
return TCL_ERROR;
}
else if (ARG0_IS_S("off")) {
lbfluid_tcl_print_usage(interp);
return TCL_ERROR;
}
else if (ARG0_IS_S("init")) {
lbfluid_tcl_print_usage(interp);
return TCL_ERROR;
}
else
while (argc > 0) {
if (ARG0_IS_S("gpu") || ARG0_IS_S("GPU")) {
#ifdef LB_GPU
lattice_switch = (lattice_switch &~ LATTICE_LB) | LATTICE_LB_GPU;
argc--; argv++;
#else
Tcl_AppendResult(interp, "LB_GPU is not compiled in!", NULL);
return TCL_ERROR;
#endif
}
else if (ARG0_IS_S("cpu") || ARG0_IS_S("CPU")) {
#ifdef LB
lattice_switch = (lattice_switch & ~LATTICE_LB_GPU) | LATTICE_LB;
argc--; argv++;
#else
Tcl_AppendResult(interp, "LB is not compiled in!", NULL);
return TCL_ERROR;
#endif
}
else if (ARG0_IS_S("density") || ARG0_IS_S("dens")) {
if ( argc < 2 || !ARG1_IS_D(floatarg) ) {
Tcl_AppendResult(interp, "dens requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (floatarg <= 0) {
Tcl_AppendResult(interp, "dens must be positive", (char *)NULL);
return TCL_ERROR;
} else {
if ( lb_lbfluid_set_density(floatarg) == 0 ) {
argc-=2; argv+=2;
} else {
Tcl_AppendResult(interp, "Unknown Error setting dens", (char *)NULL);
return TCL_ERROR;
}
}
}
else if (ARG0_IS_S("grid") || ARG0_IS_S("agrid")) {
if ( argc < 2 || !ARG1_IS_D(floatarg) ) {
Tcl_AppendResult(interp, "agrid requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (floatarg <= 0) {
Tcl_AppendResult(interp, "agrid must be positive", (char *)NULL);
return TCL_ERROR;
} else if (0) {
// agrid is not compatible with box_l;
// Not necessary because this is caught on the mpi level!
} else {
if ( lb_lbfluid_set_agrid(floatarg) == 0 ) {
argc-=2; argv+=2;
} else {
Tcl_AppendResult(interp, "Unknown Error setting agrid", (char *)NULL);
return TCL_ERROR;
}
}
}
else if (ARG0_IS_S("tau")) {
if ( argc < 2 || !ARG1_IS_D(floatarg) ) {
Tcl_AppendResult(interp, "tau requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (floatarg <= 0) {
Tcl_AppendResult(interp, "tau must be positive", (char *)NULL);
return TCL_ERROR;
} else if (floatarg < time_step ) {
Tcl_AppendResult(interp, "tau must larger than the MD time step", (char *)NULL);
return TCL_ERROR;
} else {
if ( lb_lbfluid_set_tau(floatarg) == 0 ) {
argc-=2; argv+=2;
} else {
Tcl_AppendResult(interp, "Unknown Error setting tau", (char *)NULL);
return TCL_ERROR;
}
}
}
else if (ARG0_IS_S("viscosity") || ARG0_IS_S("visc")) {
if ( argc < 2 || !ARG1_IS_D(floatarg) ) {
Tcl_AppendResult(interp, "visc requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (floatarg <= 0) {
Tcl_AppendResult(interp, "visc must be positive", (char *)NULL);
return TCL_ERROR;
} else {
if ( lb_lbfluid_set_visc(floatarg) == 0 ) {
argc-=2; argv+=2;
} else {
Tcl_AppendResult(interp, "Unknown Error setting viscosity", (char *)NULL);
return TCL_ERROR;
}
}
}
else if (ARG0_IS_S("bulk_viscosity")) {
if ( argc < 2 || !ARG1_IS_D(floatarg) ) {
Tcl_AppendResult(interp, "bulk_visc requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (floatarg <= 0) {
Tcl_AppendResult(interp, "bulk_visc must be positive", (char *)NULL);
return TCL_ERROR;
} else {
if ( lb_lbfluid_set_bulk_visc(floatarg) == 0 ) {
argc-=2; argv+=2;
} else {
Tcl_AppendResult(interp, "Unknown Error setting bulk_viscosity", (char *)NULL);
return TCL_ERROR;
}
}
}
else if (ARG0_IS_S("friction") || ARG0_IS_S("coupling")) {
if ( argc < 2 || !ARG1_IS_D(floatarg) ) {
Tcl_AppendResult(interp, "friction requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (floatarg <= 0) {
Tcl_AppendResult(interp, "friction must be positive", (char *)NULL);
return TCL_ERROR;
} else {
if ( lb_lbfluid_set_friction(floatarg) == 0 ) {
argc-=2; argv+=2;
} else {
Tcl_AppendResult(interp, "Unknown Error setting friction", (char *)NULL);
return TCL_ERROR;
}
}
}
else if (ARG0_IS_S("ext_force")) {
#ifdef EXTERNAL_FORCES
if ( argc < 4 || !ARG_IS_D(1, vectarg[0]) || !ARG_IS_D(2, vectarg[1]) || !ARG_IS_D(3, vectarg[2]) ) {
Tcl_AppendResult(interp, "friction requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (lb_lbfluid_set_ext_force(vectarg[0], vectarg[1], vectarg[2]) == 0) {
argc-=4; argv+=4;
} else {
Tcl_AppendResult(interp, "Unknown Error setting ext_force", (char *)NULL);
return TCL_ERROR;
}
#else
Tcl_AppendResult(interp, "External Forces not compiled in!", (char *)NULL);
return TCL_ERROR;
#endif
}
else if (ARG0_IS_S("gamma_odd")) {
if ( argc < 2 || !ARG1_IS_D(floatarg) ) {
Tcl_AppendResult(interp, "gamma_odd requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (fabs(floatarg) >= 1) {
Tcl_AppendResult(interp, "gamma_odd must < 1", (char *)NULL);
return TCL_ERROR;
} else {
if ( lb_lbfluid_set_gamma_odd(floatarg) == 0 ) {
argc-=2; argv+=2;
} else {
Tcl_AppendResult(interp, "Unknown Error setting gamma_odd", (char *)NULL);
return TCL_ERROR;
}
}
}
else if (ARG0_IS_S("gamma_even")) {
if ( argc < 2 || !ARG1_IS_D(floatarg) ) {
Tcl_AppendResult(interp, "gamma_even requires 1 argument", (char *)NULL);
return TCL_ERROR;
} else if (fabs(floatarg) >= 1) {
Tcl_AppendResult(interp, "gamma_even must < 1", (char *)NULL);
return TCL_ERROR;
} else {
if ( lb_lbfluid_set_gamma_even(floatarg) == 0 ) {
argc-=2; argv+=2;
} else {
Tcl_AppendResult(interp, "Unknown Error setting gamma_even", (char *)NULL);
return TCL_ERROR;
}
}
}
else if (ARG0_IS_S("print")) {
if ( argc < 3 || (ARG1_IS_S("vtk") && argc < 4) ) {
Tcl_AppendResult(interp, "lbfluid print requires at least 2 arguments. Usage: lbfluid print [vtk] velocity|boundary filename", (char *)NULL);
return TCL_ERROR;
}
else {
argc--; argv++;
if (ARG0_IS_S("vtk")) {
if (ARG1_IS_S("boundary")) {
if ( lb_lbfluid_print_vtk_boundary(argv[2]) != 0 ) {
Tcl_AppendResult(interp, "Unknown Error at lbfluid print vtk boundary", (char *)NULL);
return TCL_ERROR;
}
}
else if (ARG1_IS_S("velocity")) {
if ( lb_lbfluid_print_vtk_velocity(argv[2]) != 0 ) {
Tcl_AppendResult(interp, "Unknown Error at lbfluid print vtk velocity", (char *)NULL);
return TCL_ERROR;
}
}
else {
return TCL_ERROR;
}
argc-=3; argv+=3;
}
else {
if (ARG0_IS_S("boundary")) {
if ( lb_lbfluid_print_boundary(argv[1]) != 0 ) {
Tcl_AppendResult(interp, "Unknown Error at lbfluid print boundary", (char *)NULL);
return TCL_ERROR;
}
}
else if (ARG0_IS_S("velocity")) {
if ( lb_lbfluid_print_velocity(argv[1]) != 0 ) {
Tcl_AppendResult(interp, "Unknown Error at lbfluid print velocity", (char *)NULL);
return TCL_ERROR;
}
}
else {
return TCL_ERROR;
}
argc-=2; argv+=2;
}
}
}
else if (ARG0_IS_S("save_ascii_checkpoint")) {
if (argc < 2) {
Tcl_AppendResult(interp, "usage: lbfluid save_ascii_checkpoint <filename>", (char *)NULL);
return TCL_ERROR;
} else {
return lb_lbfluid_save_checkpoint(argv[1], 0);
}
}
else if (ARG0_IS_S("save_binary_checkpoint")) {
if (argc < 2) {
Tcl_AppendResult(interp, "usage: lbfluid save_binary_checkpoint <filename>", (char *)NULL);
return TCL_ERROR;
} else {
return lb_lbfluid_save_checkpoint(argv[1], 1);
}
}
else if (ARG0_IS_S("load_ascii_checkpoint")) {
if (argc < 2) {
Tcl_AppendResult(interp, "usage: lbfluid load_ascii_checkpoint <filename>", (char *)NULL);
return TCL_ERROR;
} else {
return lb_lbfluid_load_checkpoint(argv[1], 0);
}
}
else if (ARG0_IS_S("load_binary_checkpoint")) {
if (argc < 2) {
Tcl_AppendResult(interp, "usage: lbfluid load_binary_checkpoint <filename>", (char *)NULL);
return TCL_ERROR;
} else {
return lb_lbfluid_load_checkpoint(argv[1], 1);
}
}
#ifdef LB
else if (ARG0_IS_S("print_interpolated_velocity")) { //this has to come after print
return tclcommand_lbfluid_print_interpolated_velocity(interp, argc-1, argv+1);
}
#endif
else {
Tcl_AppendResult(interp, "unknown feature \"", argv[0],"\" of lbfluid", (char *)NULL);
return TCL_ERROR ;
}
if ((err = gather_runtime_errors(interp, err)) != TCL_OK)
return TCL_ERROR;
}
mpi_bcast_parameter(FIELD_LATTICE_SWITCH);
/* thermo_switch is retained for backwards compatibility */
thermo_switch = (thermo_switch | THERMO_LB);
mpi_bcast_parameter(FIELD_THERMO_SWITCH);
return TCL_OK;
#else /* !defined LB */
Tcl_AppendResult(interp, "LB is not compiled in!", NULL);
return TCL_ERROR;
#endif
}
