int tclcommand_integrate(ClientData data, Tcl_Interp *interp, int argc, char **argv)
{
int n_steps;
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 (mpi_integrate(n_steps))
return mpi_gather_runtime_errors(interp, TCL_OK);
return TCL_OK;
}
/** Parse integrate npt_isotropic command */
int tclcommand_integrate_set_npt_isotropic(Tcl_Interp *interp, int argc, char **argv)
{
int xdir, ydir, zdir;
xdir = ydir = zdir = nptiso.cubic_box = 0;
if (argc < 4) {
Tcl_AppendResult(interp, "wrong # args: \n", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
}
/* set parameters p_ext and piston */
if ( !ARG_IS_D(3, nptiso.p_ext) ) return tclcommand_integrate_print_usage(interp);
tclcallback_p_ext(interp, &nptiso.p_ext);
if ( argc > 4 ) {
if(!ARG_IS_D(4, nptiso.piston) ) return tclcommand_integrate_print_usage(interp);
tclcallback_npt_piston(interp, &nptiso.piston); }
else if ( nptiso.piston <= 0.0 ) {
Tcl_AppendResult(interp, "You must set <piston> as well before you can use this integrator! \n", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
}
if ( argc > 5 ) {
if (!ARG_IS_I(5,xdir) || !ARG_IS_I(6,ydir) || !ARG_IS_I(7,zdir) ) {
return tclcommand_integrate_print_usage(interp);}
else {
/* set the geometry to include rescaling specified directions only*/
nptiso.geometry = 0; nptiso.dimension = 0; nptiso.non_const_dim = -1;
if ( xdir ) {
nptiso.geometry = ( nptiso.geometry | NPTGEOM_XDIR );
nptiso.dimension += 1;
nptiso.non_const_dim = 0;
}
if ( ydir ) {
nptiso.geometry = ( nptiso.geometry | NPTGEOM_YDIR );
nptiso.dimension += 1;
nptiso.non_const_dim = 1;
}
if ( zdir ) {
nptiso.geometry = ( nptiso.geometry | NPTGEOM_ZDIR );
nptiso.dimension += 1;
nptiso.non_const_dim = 2;
}
}
} else {
/* set the geometry to include rescaling in all directions; the default*/
nptiso.geometry = 0;
nptiso.geometry = ( nptiso.geometry | NPTGEOM_XDIR );
nptiso.geometry = ( nptiso.geometry | NPTGEOM_YDIR );
nptiso.geometry = ( nptiso.geometry | NPTGEOM_ZDIR );
nptiso.dimension = 3; nptiso.non_const_dim = 2;
}
if ( argc > 8 ) {
/* enable if the volume fluctuations should also apply to dimensions which are switched off by the above flags
and which do not contribute to the pressure (3D) / tension (2D, 1D) */
if (!ARG_IS_S(8,"-cubic_box")) {
return tclcommand_integrate_print_usage(interp);
} else {
nptiso.cubic_box = 1;
}
}
/* Sanity Checks */
#ifdef ELECTROSTATICS
if ( nptiso.dimension < 3 && !nptiso.cubic_box && coulomb.bjerrum > 0 ){
fprintf(stderr,"WARNING: If electrostatics is being used you must use the -cubic_box option!\n");
fprintf(stderr,"Automatically reverting to a cubic box for npt integration.\n");
fprintf(stderr,"Be aware though that all of the coulombic pressure is added to the x-direction only!\n");
nptiso.cubic_box = 1;
}
#endif
#ifdef DIPOLES
if ( nptiso.dimension < 3 && !nptiso.cubic_box && coulomb.Dbjerrum > 0 ){
fprintf(stderr,"WARNING: If magnetostatics is being used you must use the -cubic_box option!\n");
fprintf(stderr,"Automatically reverting to a cubic box for npt integration.\n");
fprintf(stderr,"Be aware though that all of the magnetostatic pressure is added to the x-direction only!\n");
nptiso.cubic_box = 1;
}
#endif
if( nptiso.dimension == 0 || nptiso.non_const_dim == -1) {
Tcl_AppendResult(interp, "You must enable at least one of the x y z components as fluctuating dimension(s) for box length motion!", (char *)NULL);
Tcl_AppendResult(interp, "Cannot proceed with npt_isotropic, reverting to nvt integration... \n", (char *)NULL);
integ_switch = INTEG_METHOD_NVT;
mpi_bcast_parameter(FIELD_INTEG_SWITCH);
return (TCL_ERROR);
}
/* set integrator switch */
integ_switch = INTEG_METHOD_NPT_ISO;
mpi_bcast_parameter(FIELD_INTEG_SWITCH);
/* broadcast npt geometry information to all nodes */
mpi_bcast_nptiso_geom();
return (TCL_OK);
}
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;
}