/** Set nemd method to exchange and set nemd parameters */
int tclcommand_nemd_parse_exchange(Tcl_Interp *interp, int argc, char **argv)
{
int n_slabs, n_exchange;
if (argc < 4) {
Tcl_AppendResult(interp, "wrong # args: ", (char *)NULL);
return tclcommand_nemd_print_usage(interp);
}
if ( !ARG_IS_I(2, n_slabs) || !ARG_IS_I(3, n_exchange) ) {
Tcl_AppendResult(interp, "wrong argument type: ", (char *)NULL);
return tclcommand_nemd_print_usage(interp);
}
/* parameter sanity */
if ( n_slabs<0 || n_slabs%2!=0 ) {
Tcl_AppendResult(interp, "nemd <n_slabs> must be non negative and even!",(char *)NULL);
return (TCL_ERROR);
}
if ( n_slabs > 0 && n_exchange < 0 ) {
Tcl_AppendResult(interp, "nemd <n_exchange> must be positive!",(char *)NULL);
return (TCL_ERROR);
}
nemd_method = NEMD_METHOD_EXCHANGE;
nemd_init(n_slabs, n_exchange, 0.0);
return (TCL_OK);
}
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);
}
/** Set nemd method to shearrate and set nemd parameters */
int tclcommand_nemd_parse_shearrate(Tcl_Interp *interp, int argc, char **argv)
{
int n_slabs;
double shearrate;
if (argc < 4) {
Tcl_AppendResult(interp, "wrong # args: ", (char *)NULL);
return tclcommand_nemd_print_usage(interp);
}
if ( !ARG_IS_I(2, n_slabs) || !ARG_IS_D(3, shearrate) ) {
Tcl_AppendResult(interp, "wrong argument type: ", (char *)NULL);
return tclcommand_nemd_print_usage(interp);
}
/* parameter sanity */
if ( n_slabs<0 || n_slabs%2!=0 ) {
Tcl_AppendResult(interp, "nemd <n_slabs> must be non negative and even!",(char *)NULL);
return (TCL_ERROR);
}
nemd_method = NEMD_METHOD_SHEARRATE;
nemd_init(n_slabs, 0, shearrate);
return (TCL_OK);
}
