int tclprint_to_result_SmStIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE+TCL_INTEGER_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_AppendResult(interp, "smooth-step ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_d, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
sprintf(buffer, "%d", data->SmSt_n);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_eps, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_k0, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
static int tclcommand_analyze_fluid_mass_gpu(Tcl_Interp* interp, int argc, char *argv[]){
char buffer[TCL_DOUBLE_SPACE];
double host_mass[1];
lb_calc_fluid_mass_GPU(host_mass);
Tcl_PrintDouble(interp, host_mass[0], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
return TCL_OK;
}
/* UpdateScrollbar --
* Call the -scrollcommand callback to sync the scrollbar.
* Returns: Whatever the -scrollcommand does.
*/
static int UpdateScrollbar(Tcl_Interp *interp, ScrollHandle h)
{
Scrollable *s = h->scrollPtr;
WidgetCore *corePtr = h->corePtr;
char arg1[TCL_DOUBLE_SPACE + 2];
char arg2[TCL_DOUBLE_SPACE + 2];
int code;
h->flags &= ~SCROLL_UPDATE_REQUIRED;
if (s->scrollCmd == NULL) {
return TCL_OK;
}
arg1[0] = arg2[0] = ' ';
Tcl_PrintDouble(interp, (double)s->first / s->total, arg1+1);
Tcl_PrintDouble(interp, (double)s->last / s->total, arg2+1);
Tcl_Preserve(corePtr);
code = Tcl_VarEval(interp, s->scrollCmd, arg1, arg2, NULL);
if (WidgetDestroyed(corePtr)) {
Tcl_Release(corePtr);
return TCL_ERROR;
}
Tcl_Release(corePtr);
if (code != TCL_OK && !Tcl_InterpDeleted(interp)) {
/* Disable the -scrollcommand, add to stack trace:
*/
ckfree(s->scrollCmd);
s->scrollCmd = 0;
Tcl_AddErrorInfo(interp, /* @@@ "horizontal" / "vertical" */
"\n (scrolling command executed by ");
Tcl_AddErrorInfo(interp, Tk_PathName(h->corePtr->tkwin));
Tcl_AddErrorInfo(interp, ")");
}
return code;
}
/* Calculate the CMS velocity of the system */
int tclcommand_system_CMS_velocity(ClientData data, Tcl_Interp * interp, int argc, char ** argv){
char buffer[256];
if (argc != 1 ) {
return tcl_command_system_CMS_velocity_print_usage(interp);
} else {
if (ARG_IS_S_EXACT(0,"system_CMS_velocity")) {
mpi_system_CMS_velocity();
Tcl_PrintDouble(interp, gal.cms_vel[0]/time_step, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, gal.cms_vel[1]/time_step, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, gal.cms_vel[2]/time_step, buffer);
Tcl_AppendResult(interp, buffer, (char *)NULL);
return TCL_OK;
} else {
return tcl_command_system_CMS_velocity_print_usage(interp);
}
}
}
/* convert to a string from a double */
Tcl_DString*
TSP_Util_lang_convert_string_double(Tcl_Interp* interp, Tcl_DString* targetVarName, double sourceVarName) {
char str[500];
if (targetVarName != NULL) {
Tcl_DStringSetLength(targetVarName, 0);
} else {
targetVarName = (Tcl_DString*) ckalloc(sizeof(Tcl_DString));;
Tcl_DStringInit(targetVarName);
}
Tcl_PrintDouble(interp, sourceVarName, str);
Tcl_DStringAppend(targetVarName, str, -1);
return targetVarName;
}
int tclcommand_metadynamics_print_stat(Tcl_Interp *interp, int argc, char **argv)
{
int j;
char buffer[TCL_DOUBLE_SPACE];
/* In case nothing has been initialized yet */
if (meta_acc_fprofile == NULL) return (TCL_OK);
argc -= 1; argv += 1;
if ( ARG1_IS_S("current_coord") ) {
/* Current value of the reaction coordinate */
Tcl_PrintDouble(interp, meta_val_xi, buffer);
Tcl_AppendResult(interp,"",buffer, (char *)NULL);
} else if ( ARG1_IS_S("coord_values") ) {
/* Possible values of the reaction coordinate */
for (j = 0; j < meta_xi_num_bins; ++j) {
Tcl_PrintDouble(interp, meta_xi_min+j*meta_xi_step, buffer);
Tcl_AppendResult(interp,buffer," ", (char *)NULL);
}
} else if ( ARG1_IS_S("profile") ) {
/* Values of the free energy profile */
for (j = 0; j < meta_xi_num_bins; ++j) {
Tcl_PrintDouble(interp, meta_acc_fprofile[j], buffer);
Tcl_AppendResult(interp,buffer," ", (char *)NULL);
}
} else if ( ARG1_IS_S("force") ) {
/* Values of the biased force */
for (j = 0; j < meta_xi_num_bins; ++j) {
Tcl_PrintDouble(interp, -1.*meta_acc_force[j], buffer);
Tcl_AppendResult(interp,buffer," ", (char *)NULL);
}
} else {
Tcl_AppendResult(interp, "Unknown option for 'metadynamics print_stat'", (char *)NULL);
return (TCL_ERROR);
}
return (TCL_OK);
}
int correlation_print_variance1(double_correlation* self, Tcl_Interp* interp) {
char buffer[TCL_DOUBLE_SPACE];
if (self->n_data < 1) {
Tcl_AppendResult(interp, buffer, "Error in print variance: No input data available", (char *)NULL);
return TCL_ERROR;
}
for (unsigned i=0; i< self->dim_A; i++) {
Tcl_PrintDouble(interp,
self->A_accumulated_variance[i]/self->n_data
- (self->A_accumulated_average[i]/self->n_data)*(self->A_accumulated_average[i]/self->n_data), buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
return TCL_OK;
}
int tclprint_to_result_inter_dpdIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->dpd_gamma, buffer);
Tcl_AppendResult(interp, "inter_dpd ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->dpd_r_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
sprintf(buffer,"%i", data->dpd_wf);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
/* Tcl_PrintDouble(interp, data->dpd_pref2, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL); */
Tcl_PrintDouble(interp, data->dpd_tgamma, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->dpd_tr_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
sprintf(buffer,"%i", data->dpd_twf);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
// Tcl_PrintDouble(interp, data->dpd_pref4, buffer);
// Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
char *
TkPixelPrintProc(
ClientData clientData, /* not used */
Tk_Window tkwin, /* not used */
char *widgRec, /* Widget structure record */
int offset, /* Offset of tile in record */
Tcl_FreeProc **freeProcPtr) /* not used */
{
double *doublePtr = (double *) (widgRec + offset);
char *p = (char *) ckalloc(24);
Tcl_PrintDouble(NULL, *doublePtr, p);
*freeProcPtr = TCL_DYNAMIC;
return p;
}
int tclcommand_observable_print(Tcl_Interp* interp, int argc, char** argv, int* change, observable* obs) {
char buffer[TCL_DOUBLE_SPACE];
if ( observable_calculate(obs) ) {
Tcl_AppendResult(interp, "\nFailed to compute observable tclcommand\n", (char *)NULL );
return TCL_ERROR;
}
if (argc==0) {
for (int i = 0; i<obs->n; i++) {
Tcl_PrintDouble(interp, obs->last_value[i], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL );
}
} else if (argc>0 && ARG0_IS_S("formatted")) {
tclcommand_observable_print_formatted(interp, argc-1, argv+1, change, obs, obs->last_value);
} else {
Tcl_AppendResult(interp, "Unknown argument to observable print: ", argv[0], "\n", (char *)NULL );
return TCL_ERROR;
}
return TCL_OK;
}
int tclprint_to_result_CoulombIA(Tcl_Interp *interp)
{
#ifdef ELECTROSTATICS
char buffer[TCL_DOUBLE_SPACE + 2*TCL_INTEGER_SPACE];
if (coulomb.method == COULOMB_NONE) {
Tcl_AppendResult(interp, "coulomb 0.0", (char *) NULL);
return (TCL_OK);
}
Tcl_PrintDouble(interp, coulomb.bjerrum, buffer);
Tcl_AppendResult(interp, "{coulomb ", buffer, " ", (char *) NULL);
switch (coulomb.method) {
#ifdef P3M
case COULOMB_ELC_P3M:
tclprint_to_result_p3m(interp);
tclprint_to_result_ELC(interp);
break;
case COULOMB_P3M_GPU:
case COULOMB_P3M: tclprint_to_result_p3m(interp); break;
#endif
case COULOMB_DH: tclprint_to_result_dh(interp); break;
case COULOMB_RF: tclprint_to_result_rf(interp,"rf"); break;
case COULOMB_INTER_RF: tclprint_to_result_rf(interp,"inter_rf"); break;
case COULOMB_MMM1D: tclprint_to_result_MMM1D(interp); break;
#ifdef MMM1D_GPU
case COULOMB_MMM1D_GPU: tclprint_to_result_MMM1DGPU(interp); break;
#endif
case COULOMB_MMM2D: tclprint_to_result_MMM2D(interp); break;
case COULOMB_MAGGS: tclprint_to_result_Maggs(interp); break;
#ifdef EWALD_GPU
case COULOMB_EWALD_GPU: tclprint_to_result_ewaldgpu(interp); break;
#endif
#ifdef SCAFACOS
case COULOMB_SCAFACOS: tclprint_to_result_scafacos(interp); break;
#endif
default: break;
}
Tcl_AppendResult(interp, "}",(char *) NULL);
#else
Tcl_AppendResult(interp, "ELECTROSTATICS not compiled (see config.hpp)",(char *) NULL);
#endif
return (TCL_OK);
}
static void
UpdateStringOfMM(
register Tcl_Obj *objPtr) /* pixel obj with string rep to update. */
{
MMRep *mmPtr;
char buffer[TCL_DOUBLE_SPACE];
register int len;
mmPtr = (MMRep *) objPtr->internalRep.twoPtrValue.ptr1;
/* assert( mmPtr->units == -1 && objPtr->bytes == NULL ); */
if ((mmPtr->units != -1) || (objPtr->bytes != NULL)) {
Tcl_Panic("UpdateStringOfMM: false precondition");
}
Tcl_PrintDouble(NULL, mmPtr->value, buffer);
len = (int)strlen(buffer);
objPtr->bytes = (char *) ckalloc((unsigned) len + 1);
strcpy(objPtr->bytes, buffer);
objPtr->length = len;
}
int tclcommand_adress_parse_print(Tcl_Interp *interp,int argc, char **argv){
int topo=(int)adress_vars[0],dim;
char buffer[3*TCL_DOUBLE_SPACE];
argv+=2;argc-=2;
Tcl_ResetResult(interp);
if (topo == 0) {
Tcl_AppendResult(interp,"adress topo 0", (char *)NULL);
return TCL_OK;
}
else if (topo == 1) {
Tcl_PrintDouble(interp, adress_vars[1], buffer);
Tcl_AppendResult(interp,"adress topo 1 width ",buffer, (char *)NULL);
return TCL_OK;
}
//topo 2 and 3
sprintf(buffer,"%i",topo);
Tcl_AppendResult(interp,"adress topo ",buffer," width ",(char *)NULL);
Tcl_PrintDouble(interp, adress_vars[1], buffer);
Tcl_AppendResult(interp,buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, adress_vars[2], buffer);
Tcl_AppendResult(interp,buffer, " center ", (char *)NULL);
if (topo==2) {
dim=(int)adress_vars[3];
if (dim==0) sprintf(buffer,"x");
else if (dim==1) sprintf(buffer,"y");
else sprintf(buffer,"z");
Tcl_AppendResult(interp,buffer," ", (char *)NULL);
Tcl_PrintDouble(interp, adress_vars[4], buffer);
}
else{ // topo == 3
Tcl_PrintDouble(interp, adress_vars[3], buffer);
Tcl_AppendResult(interp,buffer," ", (char *)NULL);
Tcl_PrintDouble(interp, adress_vars[4], buffer);
Tcl_AppendResult(interp,buffer," ", (char *)NULL);
Tcl_PrintDouble(interp, adress_vars[5], buffer);
}
Tcl_AppendResult(interp,buffer, " wf ", (char *)NULL);
sprintf(buffer,"%i",(int)adress_vars[6]);
Tcl_AppendResult(interp,buffer, (char *)NULL);
return TCL_OK;
}
int tclcommand_observable_print(Tcl_Interp* interp, int argc, char** argv, int* change, observable* obs) {
char buffer[TCL_DOUBLE_SPACE];
double* values=(double*)malloc(obs->n*sizeof(double));
if ( (*obs->fun)(obs->args, values, obs->n) ) {
Tcl_AppendResult(interp, "\nFailed to compute observable tclcommand\n", (char *)NULL );
return TCL_ERROR;
}
if (argc==0) {
for (int i = 0; i<obs->n; i++) {
Tcl_PrintDouble(interp, values[i], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL );
}
} else if (argc>0 && ARG0_IS_S("formatted")) {
tclcommand_observable_print_formatted(interp, argc-1, argv+1, change, obs, values);
} else {
Tcl_AppendResult(interp, "Unknown argument to observable print: ", argv[0], "\n", (char *)NULL );
return TCL_ERROR;
}
free(values);
return TCL_OK;
}
/** Write a vector of doubles as string
*/
int uwerr_write_tcl_vector(Tcl_Interp * interp,
double * in, int in_len, char * out)
{
char str[TCL_DOUBLE_SPACE];
int i, cur_len = 0;
if (!out)
return -1;
out[0] = 0;
for (i = 0; i < in_len; ++i) {
Tcl_PrintDouble(interp, in[i], str);
strcat(out+cur_len, str);
cur_len += strlen(str);
out[cur_len] = ' '; // overwrite the trailing NULL
out[cur_len+1] = 0;
cur_len += 1;
}
return 0;
}
/* Calculate the CMS of the system */
int tclcommand_system_CMS(ClientData data, Tcl_Interp * interp, int argc, char ** argv){
char buffer[256];
double cmspos[3];
int box[3];
if (argc != 1 && argc != 2 ) {
return tcl_command_system_CMS_print_usage(interp);
} else {
if (ARG_IS_S_EXACT(0,"system_CMS")) {
if ( argc == 2 ) {
if (ARG_IS_S_EXACT(1,"folded")) {
mpi_system_CMS();
memmove(cmspos, gal.cms, 3*sizeof(double));
box[0] = 0; box[1] = 0; box[2] = 0;
fold_position(cmspos, box);
Tcl_PrintDouble(interp, cmspos[0], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, cmspos[1], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, cmspos[2], buffer);
Tcl_AppendResult(interp, buffer, (char *)NULL);
return TCL_OK;
} else {
return tcl_command_system_CMS_print_usage(interp);
}
} else {
mpi_system_CMS();
Tcl_PrintDouble(interp, gal.cms[0], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, gal.cms[1], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, gal.cms[2], buffer);
Tcl_AppendResult(interp, buffer, (char *)NULL);
return TCL_OK;
}
} else {
return tcl_command_system_CMS_print_usage(interp);
}
}
}
int tclcommand_lbfluid_print_interpolated_velocity(Tcl_Interp *interp, int argc, char **argv) {
#ifdef LB
double p[3], v[3];
char buffer[3*TCL_DOUBLE_SPACE+3];
if (argc!=3) {
printf("usage: print_interpolated_velocity $x $y $z");
return TCL_ERROR;
}
for (int i = 0; i < 3; i++) {
if (!ARG_IS_D(i, p[i]))
printf("usage: print_interpolated_velocity $x $y $z");
}
lb_lbfluid_get_interpolated_velocity_global(p, v);
for (int i = 0; i < 3; i++) {
Tcl_PrintDouble(interp, v[i], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
return TCL_OK;
#else
Tcl_AppendResult(interp, "LB is not compiled in!", NULL);
return TCL_ERROR;
#endif
}
int tclprint_to_result_p3m(Tcl_Interp *interp)
{
char buffer[TCL_DOUBLE_SPACE];
Tcl_PrintDouble(interp, p3m.params.r_cut, buffer);
if(coulomb.method == COULOMB_P3M_GPU) {
Tcl_AppendResult(interp, "p3m gpu ", buffer, " ", (char *) NULL);
}
else {
Tcl_AppendResult(interp, "p3m ", buffer, " ", (char *) NULL);
}
sprintf(buffer,"{ %d %d %d }", p3m.params.mesh[0], p3m.params.mesh[1], p3m.params.mesh[2]);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
sprintf(buffer,"%d",p3m.params.cao);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, p3m.params.alpha, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, p3m.params.accuracy, buffer);
Tcl_AppendResult(interp, buffer, (char *) NULL);
Tcl_AppendResult(interp, "} {coulomb epsilon ", (char *) NULL);
if (p3m.params.epsilon == P3M_EPSILON_METALLIC)
Tcl_AppendResult(interp, " metallic ", (char *) NULL);
else {
Tcl_PrintDouble(interp, p3m.params.epsilon, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
}
sprintf(buffer,"%d",p3m.params.inter);
Tcl_AppendResult(interp, "n_interpol ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, p3m.params.mesh_off[0], buffer);
Tcl_AppendResult(interp, "mesh_off ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, p3m.params.mesh_off[1], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, p3m.params.mesh_off[2], buffer);
Tcl_AppendResult(interp, buffer, (char *) NULL);
return TCL_OK;
}
/// parser for the forcecap
int tclcommand_inter_parse_forcecap(Tcl_Interp * interp, int argc, char ** argv)
{
char buffer[TCL_DOUBLE_SPACE];
double forcecap;
if (argc == 0) {
if (force_cap == -1.0)
Tcl_AppendResult(interp, "forcecap individual", (char *) NULL);
else {
Tcl_PrintDouble(interp, force_cap, buffer);
Tcl_AppendResult(interp, "forcecap ", buffer, (char *) NULL);
}
return TCL_OK;
}
if (argc > 1) {
Tcl_AppendResult(interp, "inter forcecap takes at most 1 parameter",
(char *) NULL);
return TCL_ERROR;
}
if (ARG0_IS_S("individual")){
forcecap = -1.0;
CHECK_VALUE(forcecap_set_params(forcecap),
"If you can read this, you should change it. (Use the source Luke!)");
}
else if (! ARG0_IS_D(forcecap) || forcecap < 0) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "force cap must be a nonnegative double value or \"individual\"",
(char *) NULL);
return TCL_ERROR;
}
CHECK_VALUE(forcecap_set_params(forcecap),
"If you can read this, you should change it. (Use the source Luke!)");
}
int tclcommand_analyze_parse_and_print_check_mol(Tcl_Interp *interp,int argc, char **argv){
int j,count=0;
double dist;
char buffer[TCL_DOUBLE_SPACE];
Particle p;
updatePartCfg(WITHOUT_BONDS);
for(j=0; j<n_total_particles; j++){
if (!ifParticleIsVirtual(&partCfg[j])) continue;
get_particle_data(j,&p);
//dist=min_distance(partCfg[j].r.p,p.r.p);
unfold_position(p.r.p,p.l.i);
dist=distance(partCfg[j].r.p,p.r.p);
if (dist > 0.01){
if (count==0) Tcl_AppendResult(interp,"BEGIN Particle Missmatch: \n", (char *)NULL);
sprintf(buffer,"%i",j);
Tcl_AppendResult(interp,"Particle ",buffer, (char *)NULL);
Tcl_PrintDouble(interp,partCfg[j].r.p[0] , buffer);
Tcl_AppendResult(interp," partCfg x ",buffer, (char *)NULL);
Tcl_PrintDouble(interp,partCfg[j].r.p[1] , buffer);
Tcl_AppendResult(interp," y ",buffer, (char *)NULL);
Tcl_PrintDouble(interp,partCfg[j].r.p[2] , buffer);
Tcl_AppendResult(interp," z ",buffer, (char *)NULL);
Tcl_PrintDouble(interp,p.r.p[0] , buffer);
Tcl_AppendResult(interp," my_partCfg x ",buffer, (char *)NULL);
Tcl_PrintDouble(interp,p.r.p[1] , buffer);
Tcl_AppendResult(interp," y ",buffer, (char *)NULL);
Tcl_PrintDouble(interp,p.r.p[2] , buffer);
Tcl_AppendResult(interp," z ",buffer, (char *)NULL);
Tcl_PrintDouble(interp, dist, buffer);
Tcl_AppendResult(interp," dist ",buffer,"\n", (char *)NULL);
count++;
}
}
if (count!=0){
Tcl_AppendResult(interp,"END Particle Missmatch\n", (char *)NULL);
return(TCL_ERROR);
}
return(TCL_OK);
}
int tclprint_to_result_ljcosIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->LJCOS_eps, buffer);
Tcl_AppendResult(interp, "lj-cos ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_offset, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_alfa, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_beta, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_rmin, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
int tclprint_to_result_drudeIA(Tcl_Interp *interp, Bonded_ia_parameters *params)
{
char buffer[TCL_DOUBLE_SPACE];
Tcl_PrintDouble(interp, params->p.drude.temp_core, buffer);
Tcl_AppendResult(interp, "DRUDE ", buffer, " ", (char *) NULL);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, params->p.drude.gamma_core, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, params->p.drude.temp_drude, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, params->p.drude.gamma_drude, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, params->p.drude.k, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, params->p.drude.mass_drude, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_PrintDouble(interp, params->p.drude.r_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
/** Hand over velocity profile to tcl interpreter */
int tclcommand_nemd_parse_and_print_profile(Tcl_Interp *interp)
{
int i;
double val;
char buffer[TCL_DOUBLE_SPACE];
INTEG_TRACE(fprintf(stderr,"%d: tclcommand_nemd_parse_and_print_profile:\n",this_node));
if(nemd_method == NEMD_METHOD_OFF) {
Tcl_AppendResult(interp, "nemd is off", (char *)NULL);
return (TCL_OK);
}
for(i=0;i<nemddata.n_slabs;i++) {
/* note: output velocities as usual have to be resacled by 1/time_step! */
val = nemddata.velocity_profile[i]/(nemddata.profile_norm*time_step);
Tcl_PrintDouble(interp, val, buffer);
Tcl_AppendResult(interp," ", buffer, (char *)NULL);
nemddata.velocity_profile[i] = 0.0;
}
nemddata.profile_norm = 0;
return (TCL_OK);
}
int tclprint_to_result_DipolarIA(Tcl_Interp *interp)
{
char buffer[TCL_DOUBLE_SPACE + 2*TCL_INTEGER_SPACE];
if (coulomb.Dmethod == DIPOLAR_NONE) {
Tcl_AppendResult(interp, "magnetic 0.0", (char *) NULL);
return (TCL_OK);
}
Tcl_PrintDouble(interp, coulomb.Dbjerrum, buffer);
Tcl_AppendResult(interp, "{magnetic ", buffer, " ", (char *) NULL);
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
tclprint_to_result_dp3m(interp);
tclprint_to_result_MDLC(interp);
break;
case DIPOLAR_P3M: tclprint_to_result_dp3m(interp); break;
#endif
case DIPOLAR_MDLC_DS:
tclprint_to_result_Magnetic_dipolar_direct_sum_(interp);
tclprint_to_result_MDLC(interp);
break;
case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA: tclprint_to_result_DAWAANR(interp); break;
case DIPOLAR_DS: tclprint_to_result_Magnetic_dipolar_direct_sum_(interp); break;
#ifdef DIPOLAR_DIRECT_SUM
case DIPOLAR_DS_GPU: tclprint_to_result_dds_gpu(interp); break;
#endif
#ifdef SCAFACOS_DIPOLES
case DIPOLAR_SCAFACOS: tclprint_to_result_scafacos(interp); break;
#endif
default: break;
}
Tcl_AppendResult(interp, "}",(char *) NULL);
return (TCL_OK);
}
int tclprint_to_result_ljIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->LJ_eps, buffer);
Tcl_AppendResult(interp, "lennard-jones ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJ_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJ_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJ_shift, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJ_offset, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJ_capradius, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJ_min, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
int tclprint_to_result_ELC(Tcl_Interp *interp)
{
char buffer[TCL_DOUBLE_SPACE];
Tcl_PrintDouble(interp, elc_params.maxPWerror, buffer);
Tcl_AppendResult(interp, "} {coulomb elc ", buffer, (char *) NULL);
Tcl_PrintDouble(interp, elc_params.gap_size, buffer);
Tcl_AppendResult(interp, " ", buffer, (char *) NULL);
Tcl_PrintDouble(interp, elc_params.far_cut, buffer);
Tcl_AppendResult(interp, " ", buffer, (char *) NULL);
if (!elc_params.neutralize)
Tcl_AppendResult(interp, " noneutralization", (char *) NULL);
if (elc_params.dielectric_contrast_on) {
Tcl_PrintDouble(interp, elc_params.di_top, buffer);
Tcl_AppendResult(interp, " dielectric ", buffer, (char *) NULL);
Tcl_PrintDouble(interp, elc_params.di_mid, buffer);
Tcl_AppendResult(interp, " ", buffer, (char *) NULL);
Tcl_PrintDouble(interp, elc_params.di_bot, buffer);
Tcl_AppendResult(interp, " ", buffer, (char *) NULL);
Tcl_PrintDouble(interp, elc_params.space_layer, buffer);
Tcl_AppendResult(interp, " ", buffer, (char *) NULL);
}
return TCL_OK;
}
int tclprint_to_result_BMHTFIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE+TCL_INTEGER_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_AppendResult(interp, "bmhtf-nacl ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_A, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_B, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_C, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_D, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return 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);
}
/** Parses the ICCP3M command.
*/
int tclcommand_iccp3m(ClientData data, Tcl_Interp *interp, int argc, char **argv) {
char buffer[TCL_DOUBLE_SPACE];
if(iccp3m_initialized==0){
iccp3m_init();
iccp3m_initialized=1;
}
if(argc < 2 ) {
Tcl_AppendResult(interp, "Usage of ICCP3M: RTFM", (char *)NULL);
return (TCL_ERROR);
}
if (argc == 2 ){
if(ARG_IS_S(1,"iterate")) {
if (iccp3m_cfg.set_flag==0) {
Tcl_AppendResult(interp, "iccp3m parameters not set!", (char *)NULL);
return (TCL_ERROR);
} else {
Tcl_PrintDouble(interp,mpi_iccp3m_iteration(0),buffer);
Tcl_AppendResult(interp, buffer, (char *) NULL);
return TCL_OK;
}
} else if(ARG_IS_S(1,"no_iterations")) {
Tcl_PrintDouble(interp,iccp3m_cfg.citeration,buffer);
Tcl_AppendResult(interp, buffer, (char *) NULL);
return TCL_OK;
}
}
else {
if(ARG_IS_I(1, iccp3m_cfg.n_ic)) {
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M: First argument has to be the number of induced charges", (char *)NULL);
return (TCL_ERROR);
}
while (argc > 0) {
if (ARG0_IS_S("convergence")) {
if (argc>1 && ARG1_IS_D(iccp3m_cfg.convergence)) {
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: convergence <convergence>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("relaxation")) {
if (argc>1 && ARG1_IS_D(iccp3m_cfg.relax)) {
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: convergence <convergence>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("eps_out")) {
if (argc>1 && ARG1_IS_D(iccp3m_cfg.eout)) {
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: eps_out <eps_out>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("ext_field")) {
if (argc>1 && ARG1_IS_D(iccp3m_cfg.extx) && ARG_IS_D(2,iccp3m_cfg.exty) && ARG_IS_D(3,iccp3m_cfg.extz)) {
argc-=4;
argv+=4;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: eps_out <eps_out>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("max_iterations")) {
if (argc>1 && ARG1_IS_I(iccp3m_cfg.num_iteration)) {
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: max_iterations <max_iterations>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("first_id")) {
if (argc>1 && ARG1_IS_I(iccp3m_cfg.first_id)) {
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: first_id <first_id>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("normals")) {
if (argc>1) {
if (tclcommand_iccp3m_parse_normals(interp, iccp3m_cfg.n_ic, argv[1]) != TCL_OK) {
return TCL_ERROR;
}
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: normals <List of normal vectors>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("areas")) {
if (argc>1) {
if (tclcommand_iccp3m_parse_double_list(interp, iccp3m_cfg.n_ic, argv[1], ICCP3M_AREA)!=TCL_OK) {
return TCL_ERROR;
}
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: areas <list of areas>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("sigmas")) {
if (argc>1) {
if (tclcommand_iccp3m_parse_double_list(interp, iccp3m_cfg.n_ic, argv[1], ICCP3M_SIGMA)!=TCL_OK) {
return TCL_ERROR;
}
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: sigmas <list of sigmas>", (char *)NULL);
return (TCL_ERROR);
}
} else if (ARG0_IS_S("epsilons")) {
if (argc>1) {
if (tclcommand_iccp3m_parse_double_list(interp, iccp3m_cfg.n_ic, argv[1], ICCP3M_EPSILON) != TCL_OK) {
return TCL_ERROR;
}
argc-=2;
argv+=2;
} else {
Tcl_AppendResult(interp, "ICCP3M Usage: epsilons <list of epsilons>", (char *)NULL);
return (TCL_ERROR);
}
} else {
Tcl_AppendResult(interp, "Unknown Argument to ICCP3M ", argv[0], (char *)NULL);
return (TCL_ERROR);
}
}
}
iccp3m_initialized=1;
iccp3m_cfg.set_flag = 1;
if (!iccp3m_cfg.areas || !iccp3m_cfg.ein || !iccp3m_cfg.nvectorx)
return TCL_ERROR;
if (!iccp3m_cfg.sigma) {
iccp3m_cfg.sigma = (double*) Utils::malloc(iccp3m_cfg.n_ic*sizeof(double));
memset(iccp3m_cfg.sigma, 0, iccp3m_cfg.n_ic*sizeof(double));
}
mpi_iccp3m_init(0);
return TCL_OK;
}
int tclcommand_inter_print_all(Tcl_Interp *interp)
{
int i, j, start = 1;
for (i = 0; i < n_bonded_ia; i++) {
if (bonded_ia_params[i].type != BONDED_IA_NONE) {
if (start) {
Tcl_AppendResult(interp, "{", (char *)NULL);
start = 0;
}
else
Tcl_AppendResult(interp, " {", (char *)NULL);
tclprint_to_result_BondedIA(interp, i);
Tcl_AppendResult(interp, "}", (char *)NULL);
}
}
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
if (checkIfParticlesInteract(i, j)) {
if (start) {
Tcl_AppendResult(interp, "{", (char *)NULL);
start = 0;
}
else
Tcl_AppendResult(interp, " {", (char *)NULL);
tclprint_to_result_NonbondedIA(interp, i, j);
Tcl_AppendResult(interp, "}", (char *)NULL);
}
}
#ifdef ELECTROSTATICS
if(coulomb.method != COULOMB_NONE) {
if (start)
start = 0;
else
Tcl_AppendResult(interp, " ", (char *)NULL);
/* here the curled braces will be set inside \ref tclprint_to_result_CoulombIA
because electrostatics might be using several lists */
tclprint_to_result_CoulombIA(interp);
}
#endif
#ifdef DIPOLES
if(coulomb.Dmethod != DIPOLAR_NONE) {
if (start)
start = 0;
else
Tcl_AppendResult(interp, " ", (char *)NULL);
/* here the curled braces will be set inside \ref tclprint_to_result_DipolarIA
because magnetostatics might be using several lists */
tclprint_to_result_DipolarIA(interp);
}
#endif
if(force_cap != 0.0) {
char buffer[TCL_DOUBLE_SPACE];
if (start) {
Tcl_AppendResult(interp, "{", (char *)NULL);
start = 0;
}
else
Tcl_AppendResult(interp, " {", (char *)NULL);
if (force_cap == -1.0)
Tcl_AppendResult(interp, "forcecap individual", (char *)NULL);
else {
Tcl_PrintDouble(interp, force_cap, buffer);
Tcl_AppendResult(interp, "forcecap ", buffer, (char *) NULL);
}
Tcl_AppendResult(interp, "}", (char *)NULL);
}
return (TCL_OK);
}