FXString FileDlg::getFilename() {
if (getSelectMode()==SELECTFILE_ANY) {
FXString fn=FXFileDialog::getFilename();
if (ReadShortcut(getShell(), fn)) {
FXFileDialog::setFilename(fn);
}
return FXFileDialog::getFilename();
} else {
return filenames ? (*filenames) : FXFileDialog::getFilename();
}
}
bool ShortcutList::DeleteShortcut(MenuSpec*spec)
{
FXHotKey acckey=parseAccel(spec->accel);
FXAccelTable*table=win->getAccelTable();
if (!table->hasAccel(acckey)) {
return true;
} else {
if (FXMessageBox::question(getShell(), MBOX_YES_NO, _("Confirm delete"),
_("Are you sure you want to remove this keybinding?")
)==MBOX_CLICKED_YES) {
table->removeAccel(acckey);
memset(spec->accel,0,sizeof(spec->accel));
UpdateListItem(spec);
return true;
} else {
return false;
}
}
}
FXuint FileDlg::execute(FXuint placement) {
DeleteFilenames();
FXuint rv=FXFileDialog::execute(placement);
if (rv) {
filenames = FXFileDialog::getFilenames();
own_filenames=true;
if (filenames) {
if (getSelectMode()!=SELECTFILE_MULTIPLE) {
filenames[0]=FXFileDialog::getFilename();
}
FixupShortcuts(getShell(), filenames);
if (FXStat::isDirectory(filenames->text())) {
setFilename("*");
filenames->append("\\.");
setDirectory(filenames->text());
DeleteFilenames();
return execute(placement);
}
}
}
return rv;
}
// Cleanup; icons must be explicitly deleted
FileSelector::~FileSelector()
{
// Write options to the registry
getApp()->reg().writeUnsignedEntry("FILEDIALOG","name_size",list->getHeaderSize(0));
getApp()->reg().writeUnsignedEntry("FILEDIALOG","size_size",list->getHeaderSize(1));
getApp()->reg().writeUnsignedEntry("FILEDIALOG","type_size",list->getHeaderSize(2));
getApp()->reg().writeUnsignedEntry("FILEDIALOG","ext_size",list->getHeaderSize(3));
getApp()->reg().writeUnsignedEntry("FILEDIALOG","modd_size",list->getHeaderSize(4));
getApp()->reg().writeUnsignedEntry("FILEDIALOG","user_size",list->getHeaderSize(5));
getApp()->reg().writeUnsignedEntry("FILEDIALOG","grou_size",list->getHeaderSize(6));
getApp()->reg().writeUnsignedEntry("FILEDIALOG","attr_size",list->getHeaderSize(7));
getApp()->reg().writeUnsignedEntry("FILEDIALOG","listmode",getFileBoxStyle());
getApp()->reg().writeUnsignedEntry("FILEDIALOG","hiddenfiles",shownHiddenFiles());
getApp()->reg().writeUnsignedEntry("FILEDIALOG","thumbnails",shownThumbnails());
getApp()->reg().write();
FXAccelTable *table=getShell()->getAccelTable();
if(table)
{
table->removeAccel(MKUINT(KEY_BackSpace,0));
table->removeAccel(MKUINT(KEY_h,CONTROLMASK));
table->removeAccel(MKUINT(KEY_w,CONTROLMASK));
table->removeAccel(MKUINT(KEY_a,CONTROLMASK));
table->removeAccel(MKUINT(KEY_i,CONTROLMASK));
}
delete list;
delete pathlink;
delete pathtext;
delete filename;
delete filefilter;
delete readonly;
delete accept;
delete cancel;
delete btnbackhist;
delete btnforwardhist;
}
int main() {
int i, j, tstep;
time_t t;
srand((unsigned) time(&t));
struct timeval startTime, endTime;
long long time1, time2, totaltime;
getBasic();
printf("No. of Particles : %d\nNo. of Particles on shell : %d\nShell Radius : %d \n", npos, nsphere, shell_radius);
/////START TOTAL_TIME
//gettimeofday(&startTime, NULL);
double *pos, *shell, *rad;
pos = (double *)malloc(sizeof(double)*(npos+nsphere)*3);
rad = (double *)malloc(sizeof(double)*npos);
shell = pos + 3*npos;
setPosRad(pos, rad);
savePos(pos, rad, 0);
getShell(shell);
//printf("here\n");
//check pos & shell
//printVectors(pos, npos+nsphere, 3);
double L = 2*shell_radius;
int boxdim = shell_radius;
double cutoff2 = (2 * shell_particle_radius) * (2 * shell_particle_radius);
int maxnumpairs = 5000000;
int *pairs = (int *)malloc(sizeof(int)*2*maxnumpairs);
int *finalPairs = (int *)malloc(sizeof(int)*2*maxnumpairs);
double *distances2 = (double *)malloc(sizeof(double)*maxnumpairs);
int numpairs_p;
double *f;
f = (double *)malloc(sizeof(double)*3*npos);
complex *f1, *f2, *f3, *rpy, *lanczos_out;
f1 = (complex *)malloc(sizeof(complex)*npos);
f2 = (complex *)malloc(sizeof(complex)*npos);
f3 = (complex *)malloc(sizeof(complex)*npos);
rpy = (complex *)malloc(sizeof(complex)*(npos*3));
lanczos_out = (complex *)malloc(sizeof(complex)*(npos*3));
double *f_serial;
f_serial = (double *)malloc(sizeof(double)*3*npos);
double error1, error2;
double *standardNormalZ1, *standardNormalZ;
standardNormalZ = (double *)malloc(sizeof(double)*npos*3);
standardNormalZ1 = (double *)malloc(sizeof(double)*npos*3);
lanczos_t *lanczos, *lanczos1;
lanczos = malloc(sizeof(lanczos));
int maxiters = 200;
double *A;
lanczos1 = malloc(sizeof(lanczos));
A = (double *)malloc(sizeof(double)*3*3*npos*npos);
char dir[100] = "outputs/";
//double *Mf;
//Mf = (double *)malloc(sizeof(double)*3*npos);
for(tstep = 0; tstep<tmax; tstep++) {
printf("time step %d started\n", tstep+1);
//gettimeofday(&startTime, NULL);
interactions(npos+nsphere, pos, L, boxdim, cutoff2, distances2, pairs, maxnumpairs, &numpairs_p);
interactionsFilter(&numpairs_p, pairs, finalPairs, rad, pos);
printf("beyond interactions\n");
//printf("Final number of pairs (after filtering) : %d\n", numpairs_p);
computeForce(f, f1, f2, f3, pos, rad, finalPairs, numpairs_p);
//gettimeofday(&endTime, NULL);
//time1 = (endTime.tv_sec-startTime.tv_sec)*1000000 + endTime.tv_usec-startTime.tv_usec;
//printf("For INTERACTIVE : %ld msec\n", time1/1000);
if(CHECKCODE) {
//gettimeofday(&startTime, NULL);
computeForceSerial(f_serial, pos, rad, shell);
//gettimeofday(&endTime, NULL);
//time2 = (endTime.tv_sec-startTime.tv_sec)*1000000 + endTime.tv_usec-startTime.tv_usec;
//printf("For SERIAL : %ld msec\n", time2/1000);
//printVectors(f_serial, npos, 3);
//error1 = relError(f_serial, f, npos, 3);
//printf("Relative Error in computeForce %lf\n", error1);
//error2 = maxError(f_serial, f, npos, 3);
//printf("Max Error in computeForce %lf\n", error2);
}
//char dir[100] = "outputs/";
//printf("Calling computeRPY : \n");
//gettimeofday(&startTime, NULL);
computerpy_(&npos, pos, rad, f1, f2, f3, rpy, dir);
//gettimeofday(&endTime, NULL);
//time2 = (endTime.tv_sec-startTime.tv_sec)*1000000 + endTime.tv_usec-startTime.tv_usec;
//printf("For 5 call FMM: %ld \n", time2/1000);
//gettimeofday(&endTime, NULL);
//time1 = (endTime.tv_sec-startTime.tv_sec)*1000000 + endTime.tv_usec-startTime.tv_usec;
//printf("Total Time taken for RPY with FMM: %ld \n", time1/1000);
//printf("Calling postCorrection : \n");
//gettimeofday(&startTime, NULL);
//postCorrection(npos, pos, rad, numpairs_p, finalPairs, f1, f2, f3, rpy);
getNorm((100000000+(rand()%99999999)), standardNormalZ);
//getNorm((100000000+(rand()%99999999)), standardNormalZ1);
//printVectors(standardNormalZ, 3*npos, 1);
/*
if(CHECKCODE){
for(i=0;i<npos*3;i++)
standardNormalZ1[i] = standardNormalZ[i];
}
*/
//
if(CHECKCODE) {
//create_lanczos (&lanczos1, 1, maxiters, npos*3);
//double *Az;
//Az = (double *)malloc(sizeof(double)*3*npos);
//gettimeofday(&startTime, NULL);
createDiag(A, rad);
//sqrtMatrix(A, standardNormalZ1);
//printVectors(A, 3*npos, 3*npos);
//printVectorsToFile(A, 3*npos);
mobilityMatrix(A, pos, rad);
//printVectorsToFile(A, 3*npos);
//printVectorsToFile(A, npos*3);
//compute_lanczos(lanczos1, 1e-4, 1, standardNormalZ1, 3*npos,
// SERIAL, f1, f2, f3, lanczos_out, pos, rad, numpairs_p, finalPairs, A);
//printf("Z: \n");
//printVectors(standardNormalZ1, npos, 3);
//printVectorsToFile(A, 3*npos);
multiplyMatrix(A, f_serial);
//gettimeofday(&endTime, NULL);
//time1 = (endTime.tv_sec-startTime.tv_sec)*1000000 + endTime.tv_usec-startTime.tv_usec;
//printf("For SERIAL : %ld msec\n", time1/1000);
//printf("Mf: \n");
//printf("M*f : \n");
//printVectors(A, npos, 3);
//printf("\n");
//printf("RPY : \n");
//printVectorsComplex(rpy, 10, 3);
//printf("\n");
//printf("Relative error in RPy and M*f : %lf\n", relErrorRealComplex(A, rpy, npos, 3));
//printf("Maximum error in Rpy and M*f : %lf\n", maxErrorRealComplex(A, rpy, npos, 3));
}
//printf("Adding Random Brownian motion ... \n");
create_lanczos (&lanczos, 1, maxiters, npos*3);
compute_lanczos(lanczos, 1e-4, 1, standardNormalZ, 3*npos,
FMM, f1, f2, f3, lanczos_out, pos, rad, numpairs_p, finalPairs, A);
/////////END TOTAL_TIME
//gettimeofday(&endTime, NULL);
//totaltime = (endTime.tv_sec-startTime.tv_sec)*1000000 + endTime.tv_usec-startTime.tv_usec;
//printf("Total time computing 1 time step (%d particles) : %ld msec\n", npos, totaltime/1000);
//if(CHECKCODE){
// printf("Relative Error in brownian : %lf\n", relError(standardNormalZ, standardNormalZ1, npos, 3));
//}
updatePos(pos, rpy, standardNormalZ);
//updatePosSerial(pos, A, standardNormalZ1);
//printf("new pos: \n");
//printVectors(pos, npos, 3);
savePos(pos, rad, tstep+1);
printf("%d time steps done\n\n", tstep+1);
}
//gettimeofday(&endTime, NULL);
//totaltime = (endTime.tv_sec-startTime.tv_sec)*1000000 + endTime.tv_usec-startTime.tv_usec;
//printf("Total time computing %d time steps (%d particles) : %ld msec\n", tmax, npos, totaltime/1000);
return 0;
}
// File selector object
FileSelector::FileSelector(FXComposite *p,FXObject* tgt,FXSelector sel,FXuint opts,FXint x,FXint y,FXint w,FXint h):
FXPacker(p,opts,x,y,w,h,0,0,0,0,0,0)
{
FXAccelTable *table=getShell()->getAccelTable();
target=tgt;
message=sel;
// Global container
FXVerticalFrame* cont=new FXVerticalFrame(this,LAYOUT_FILL_Y|LAYOUT_FILL_X|FRAME_NONE,0,0,0,0, 0,0,0,0, 0,0);
// Container for the action buttons
FXHorizontalFrame* buttons=new FXHorizontalFrame(cont,LAYOUT_SIDE_TOP|LAYOUT_FILL_X|FRAME_RAISED,0,0,0,0, 5,5,5,5, 0,0);
// Container for the path linker
FXHorizontalFrame* pathframe=new FXHorizontalFrame(cont,LAYOUT_FILL_X|FRAME_RAISED,0,0,0,0, 0,0,0,0, 0,0);
// File list
FXuint options = _ICONLIST_BROWSESELECT|LAYOUT_FILL_X|LAYOUT_FILL_Y;
FXbool thumbnails=getApp()->reg().readUnsignedEntry("FILEDIALOG","thumbnails",FALSE);
list=new FileList(this,cont,this,ID_FILELIST,thumbnails,options);
// Set list colors and columns size for detailed mode
list->setTextColor(getApp()->reg().readColorEntry("SETTINGS","listforecolor",FXRGB(0,0,0)));
list->setBackColor(getApp()->reg().readColorEntry("SETTINGS","listbackcolor",FXRGB(255,255,255)));
list->setHeaderSize(0,getApp()->reg().readUnsignedEntry("FILEDIALOG","name_size",200));
list->setHeaderSize(1,getApp()->reg().readUnsignedEntry("FILEDIALOG","size_size",60));
list->setHeaderSize(2,getApp()->reg().readUnsignedEntry("FILEDIALOG","type_size",100));
list->setHeaderSize(3,getApp()->reg().readUnsignedEntry("FILEDIALOG","ext_size",100));
list->setHeaderSize(4,getApp()->reg().readUnsignedEntry("FILEDIALOG","modd_size",150));
list->setHeaderSize(5,getApp()->reg().readUnsignedEntry("FILEDIALOG","user_size",50));
list->setHeaderSize(6,getApp()->reg().readUnsignedEntry("FILEDIALOG","grou_size",50));
list->setHeaderSize(7,getApp()->reg().readUnsignedEntry("FILEDIALOG","attr_size",100));
// Set file selector options
FXbool hiddenfiles=getApp()->reg().readUnsignedEntry("FILEDIALOG","hiddenfiles",FALSE);
showHiddenFiles(hiddenfiles);
FXuint listmode=getApp()->reg().readUnsignedEntry("FILEDIALOG","listmode",0);
setFileBoxStyle(listmode);
// Entry buttons
FXMatrix* fields=new FXMatrix(cont,3,MATRIX_BY_COLUMNS|LAYOUT_SIDE_BOTTOM|LAYOUT_FILL_X);
new FXLabel(fields,_("&File Name:"),NULL,JUSTIFY_LEFT|LAYOUT_CENTER_Y);
filename=new FXTextField(fields,25,this,ID_ACCEPT,TEXTFIELD_ENTER_ONLY|LAYOUT_FILL_COLUMN|LAYOUT_FILL_X|FRAME_SUNKEN|FRAME_THICK);
new FXButton(fields,_("&OK"),NULL,this,ID_ACCEPT,BUTTON_INITIAL|BUTTON_DEFAULT|FRAME_RAISED|FRAME_THICK|LAYOUT_FILL_X,0,0,0,0,20,20);
accept=new FXButton(buttons,FXString::null,NULL,NULL,0,LAYOUT_FIX_X|LAYOUT_FIX_Y|LAYOUT_FIX_WIDTH|LAYOUT_FIX_HEIGHT,0,0,0,0, 0,0,0,0);
new FXLabel(fields,_("File F&ilter:"),NULL,JUSTIFY_LEFT|LAYOUT_CENTER_Y);
FXHorizontalFrame* filterframe=new FXHorizontalFrame(fields,LAYOUT_FILL_COLUMN|LAYOUT_FILL_X|LAYOUT_FILL_Y);
filefilter=new FXComboBox(filterframe,10,this,ID_FILEFILTER,COMBOBOX_STATIC|FRAME_SUNKEN|LAYOUT_FILL_X);
filefilter->setNumVisible(4);
readonly=new FXCheckButton(filterframe,_("Read Only"),NULL,0,ICON_BEFORE_TEXT|JUSTIFY_LEFT|LAYOUT_CENTER_Y);
cancel=new FXButton(fields,_("&Cancel"),NULL,NULL,0,BUTTON_DEFAULT|FRAME_RAISED|FRAME_THICK|LAYOUT_FILL_X,0,0,0,0,20,20);
// Action buttons
FXString key;
FXHotKey hotkey;
FXButton *btn;
FXToggleButton *tglbtn;
new FXFrame(buttons,LAYOUT_FIX_WIDTH,0,0,4,1);
key=getApp()->reg().readStringEntry("KEYBINDINGS","go_back","Ctrl-Backspace");
btn=new FXButton(buttons,TAB+_("Go to previous directory")+PARS(key),dirbackicon,this,ID_DIR_BACK,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
btnbackhist=new FXArrowButton(buttons,this,ID_DIR_BACK_HIST,LAYOUT_FILL_Y|FRAME_RAISED|FRAME_THICK|ARROW_DOWN|ARROW_TOOLBAR);
key=getApp()->reg().readStringEntry("KEYBINDINGS","go_forward","Shift-Backspace");
btn=new FXButton(buttons,TAB+_("Go to next directory")+PARS(key),dirforwardicon,this,ID_DIR_FORWARD,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
btnforwardhist=new FXArrowButton(buttons,this,ID_DIR_FORWARD_HIST,LAYOUT_FILL_Y|FRAME_RAISED|FRAME_THICK|ARROW_DOWN|ARROW_TOOLBAR);
key=getApp()->reg().readStringEntry("KEYBINDINGS","go_up","Backspace");
btn=new FXButton(buttons,TAB+_("Go to parent directory")+PARS(key),dirupicon,this,ID_DIR_UP,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
key=getApp()->reg().readStringEntry("KEYBINDINGS","go_home","Ctrl-H");
btn=new FXButton(buttons,TAB+_("Go to home directory")+PARS(key),homeicon,this,ID_HOME,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
key=getApp()->reg().readStringEntry("KEYBINDINGS","go_work","Shift-F2");
btn=new FXButton(buttons,TAB+_("Go to working directory")+PARS(key),workicon,this,ID_WORK,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
key=getApp()->reg().readStringEntry("KEYBINDINGS","new_folder","F7");
btn=new FXButton(buttons,TAB+_("New folder")+PARS(key),newfoldericon,this,ID_NEWDIR,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
key=getApp()->reg().readStringEntry("KEYBINDINGS","big_icons","F10");
btn=new FXButton(buttons,TAB+_("Big icon list")+PARS(key),bigiconsicon,list,FileList::ID_SHOW_BIG_ICONS,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
key=getApp()->reg().readStringEntry("KEYBINDINGS","small_icons","F11");
btn=new FXButton(buttons,TAB+_("Small icon list")+PARS(key),smalliconsicon,list,FileList::ID_SHOW_MINI_ICONS,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
key=getApp()->reg().readStringEntry("KEYBINDINGS","detailed_file_list","F12");
btn=new FXButton(buttons,TAB+_("Detailed file list")+PARS(key),detailsicon,list,FileList::ID_SHOW_DETAILS,BUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
btn->addHotKey(hotkey);
key=getApp()->reg().readStringEntry("KEYBINDINGS","hidden_files","Ctrl-F6");
tglbtn=new FXToggleButton(buttons,TAB+_("Show hidden files")+PARS(key),TAB+_("Hide hidden files")+PARS(key),showhiddenicon,hidehiddenicon,list,FileList::ID_TOGGLE_HIDDEN,TOGGLEBUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
tglbtn->addHotKey(hotkey);
key=getApp()->reg().readStringEntry("KEYBINDINGS","thumbnails","Ctrl-F7");
tglbtn=new FXToggleButton(buttons,TAB+_("Show thumbnails")+PARS(key),TAB+_("Hide thumbnails")+PARS(key),showthumbicon,hidethumbicon,list,FileList::ID_TOGGLE_THUMBNAILS,TOGGLEBUTTON_TOOLBAR|FRAME_RAISED,0,0,0,0, 3,3,3,3);
hotkey=_parseAccel(key);
tglbtn->addHotKey(hotkey);
// Path text
pathtext=new TextLabel(pathframe,0,this,0,LAYOUT_FILL_X|LAYOUT_FILL_Y);
pathtext->setBackColor(getApp()->getBaseColor());
// Path linker
pathlink = new PathLinker(pathframe,list,NULL,LAYOUT_FILL_X);
readonly->hide();
if(table)
{
FXString key;
FXHotKey hotkey;
key=getApp()->reg().readStringEntry("KEYBINDINGS","select_all","Ctrl-A");
hotkey=_parseAccel(key);
table->addAccel(hotkey,list,FXSEL(SEL_COMMAND,FileList::ID_SELECT_ALL));
key=getApp()->reg().readStringEntry("KEYBINDINGS","deselect_all","Ctrl-Z");
hotkey=_parseAccel(key);
table->addAccel(hotkey,list,FXSEL(SEL_COMMAND,FileList::ID_DESELECT_ALL));
key=getApp()->reg().readStringEntry("KEYBINDINGS","invert_selection","Ctrl-I");
hotkey=_parseAccel(key);
table->addAccel(hotkey,list,FXSEL(SEL_COMMAND,FileList::ID_SELECT_INVERSE));
key=getApp()->reg().readStringEntry("KEYBINDINGS","new_file","F2");
hotkey=_parseAccel(key);
table->addAccel(hotkey,this,FXSEL(SEL_COMMAND,ID_NEWFILE));
}
setSelectMode(SELECT_FILE_ANY); // For backward compatibility, this HAS to be the default!
setPatternList(allfiles);
setDirectory(FXSystem::getCurrentDirectory()); // Update file list
pathlink->setPath(FXSystem::getCurrentDirectory()); // Update path linker
pathtext->setText(FXSystem::getCurrentDirectory()); // Update path text
list->setFocus();
accept->hide();
// Change default cursor if single click navigation
if (single_click==SINGLE_CLICK_DIR_FILE)
list->setDefaultCursor(getApp()->getDefaultCursor(DEF_HAND_CURSOR));
}
/// PGTOのnormalize
double Fl_Gto::getNormalized(const int s, const int p, const int l, const int m,
const int n) const {
// std::cout << TlUtils::format("Fl_Gto::getNormalized s=%d, p=%d, l=%d,
// m=%d, n=%d) ",
// s, p, l, m, n)
// << TlUtils::format("cgto_size = %d, contraction = %d",
// this->cgto.size(),
// static_cast<int>(this->cgto[s].contraction()))
// << std::endl;
assert((0 <= s) && (s < static_cast<int>(this->cgto.size())));
assert((0 <= p) && (p < static_cast<int>(this->cgto[s].contraction())));
assert(l >= 0);
assert(m >= 0);
assert(n >= 0);
TlLogging& log = TlLogging::getInstance();
// chech consistent with shell.
int maxangular = 0;
switch (getShell(s)) {
case 's':
maxangular = 0;
break;
case 'p':
maxangular = 1;
break;
case 'd':
maxangular = 2;
break;
case 'f':
maxangular = 3;
break;
case 'g':
maxangular = 4;
break;
default:
log.error(
" *** Fl_Gto::getNormalized() not support over g angular momentum, "
"sorry.");
CnErr.abort();
break;
}
if (l + m + n > maxangular) {
log.error(
" *** Fl_Gto::getNormalized() illegal angular momentum, inconsistent "
"with shell.");
CnErr.abort();
}
// calculate normalized factor of pGTO, of which angular part is X^l Y^m Z^n
// type.
TlMath Math;
double pwr = (double)(l + m + n);
double ans = std::pow(2.0, pwr);
ans *= std::pow(
Math.dbfact(2 * l - 1) * Math.dbfact(2 * m - 1) * Math.dbfact(2 * n - 1),
-1.0 / 2.0);
ans *= std::pow(2.0 / Math.PI(), 3.0 / 4.0);
ans *= std::pow(this->getExponent(s, p), (pwr + 3.0 / 2.0) / 2.0);
return ans;
}
// normalized factor =========================================================
//
double Fl_Gto::getNormalizedfactor(int s, int l, int m, int n) const {
TlLogging& log = TlLogging::getInstance();
// index check for s.
if (s > this->getNumOfCGTOs() - 1) {
log.error(" *** Fl_Gto::getNormalizedfactor()");
log.error(
" force to load(get) basis data over avairable "
"maximun(getNumbercgto()), Log of Range.");
log.error(" this is program error.");
CnErr.abort();
}
// index chech l, m, n.
if (l < 0 || m < 0 || n < 0) {
log.error(" *** Fl_Gto::getNormalizedfactor() illegal angular momentum.");
CnErr.abort();
}
// chech consistent with shell.
int maxangular = 0;
switch (getShell(s)) {
case 's':
maxangular = 0;
break;
case 'p':
maxangular = 1;
break;
case 'd':
maxangular = 2;
break;
case 'f':
maxangular = 3;
break;
case 'g':
maxangular = 4;
break;
default:
log.error(
" *** Fl_Gto::getNormalizedfactor() not support over g angular "
"momentum, sorry.");
CnErr.abort();
break;
}
if (l + m + n > maxangular) {
log.error(
" *** Fl_Gto::getNormalizedfactor() illegal angular momentum, "
"inconsistent with shell.");
CnErr.abort();
}
// calculate normalized factor of CGTO, of which angular part is X^l Y^m Z^n
// type.
TlMath Math;
double pwr = (double)(l + m + n) + 3.0 / 2.0;
double ans = 0.0;
const int contractions = this->getContraction(s);
for (int a = 0; a < contractions; a++) {
const double coef_a = this->getCoefficient(s, a);
const double norm_a = this->getNormalized(s, a, l, m, n);
const double exp_a = this->getExponent(s, a);
for (int b = 0; b < contractions; b++) {
const double coef_b = this->getCoefficient(s, b);
const double norm_b = this->getNormalized(s, b, l, m, n);
const double exp_b = this->getExponent(s, b);
double trm = coef_a * coef_b;
trm *= norm_a * norm_b;
trm *= std::pow(exp_a + exp_b, -pwr);
ans += trm;
}
}
ans *=
Math.dbfact(2 * l - 1) * Math.dbfact(2 * m - 1) * Math.dbfact(2 * n - 1);
ans *= std::pow(2.0, -(double)(l + m + n));
ans *= std::pow(Math.PI(), 3.0 / 2.0);
ans = Math.sqrt(1.0 / ans);
return ans;
}
void Fl_Gto::show() const {
TlLogging& log = TlLogging::getInstance();
std::stringstream ss;
int angular;
ss << "----------------------------------------------------------------------"
"--\n";
ss << " numbercgto : " + TlUtils::xtos(this->getNumOfCGTOs()) + "\n";
ss << "----------------------------------------------------------------------"
"--\n";
for (int i = 0; i < this->getNumOfCGTOs(); i++) {
ss << " --- " << i << " th CGTO --------------------\n";
ss << "Snum [" << this->cgto[i].Snum << "]\n";
ss << "Pnum [" << this->cgto[i].Pnum << "]\n";
ss << "Dnum [" << this->cgto[i].Dnum << "]\n";
ss << "basis [" << cgto[i].basisName << "]\n";
ss << "atom [" << cgto[i].atom << "]\n";
ss << "label [" << cgto[i].label << "]\n";
ss << "shellname [" << cgto[i].shellname << "]\n";
ss << "shell " << cgto[i].shell << " \n";
ss << TlUtils::format(" scale factor = %18.8lf\n",
cgto[i].scalefactor);
ss << TlUtils::format(" contraction = %18ld\n",
cgto[i].contraction());
ss << " <normalizedfactor> ";
if (getShell(i) == 's') {
angular = 0;
} else if (getShell(i) == 'p') {
angular = 1;
} else if (getShell(i) == 'd') {
angular = 2;
} else if (getShell(i) == 'f') {
angular = 3;
} else {
ss << " *** Fl_Gto::show() not supported such large shell.\n";
ss << " +++ calculate in case of l=m=n=0, and continue.\n";
angular = 0;
}
for (int l = 0; l <= angular; l++) {
for (int m = 0; m <= angular; m++) {
for (int n = 0; n <= angular; n++) {
if (l + m + n == angular) {
ss << TlUtils::format(" (%1ld,%1ld,%1ld) = %18.8lE ", l, m, n,
getNormalizedfactor(i, l, m, n));
}
}
}
}
ss << "\n";
ss << " // primitive GTO //\n";
for (int j = 0; j < cgto[i].contraction(); j++) {
ss << TlUtils::format(" %18.8lE %18.8lE \n",
this->cgto[i].pgto[j].exponent,
this->cgto[i].pgto[j].coefficient);
ss << " <normalized> ";
if (getShell(i) == 's')
angular = 0;
else if (getShell(i) == 'p')
angular = 1;
else if (getShell(i) == 'd')
angular = 2;
else if (getShell(i) == 'f')
angular = 3;
else {
ss << " *** Fl_Gto::show() not supported such large shell.\n";
ss << " +++ calculate in case of l=m=n=0, and continue.\n";
angular = 0;
}
for (int l = 0; l <= angular; l++) {
for (int m = 0; m <= angular; m++) {
for (int n = 0; n <= angular; n++) {
if (l + m + n == angular) {
ss << TlUtils::format(" (%1ld,%1ld,%1ld) = %18.8lE %18.8lE \n",
l, m, n, getNormalized(i, j, l, m, n),
getCoulombnormalized(i, j, l, m, n));
}
}
}
}
ss << "\n";
}
}
ss << " ---------------------------------------------------------------------"
"---\n";
log.info(ss.str());
}
/*
*----------------------------------------------------------------------
*
* main --
*
* Prompts the user for information needed to create a new
* account. Sticks all the info into a buffer and mails it
* to the person who will create the account.
*
* Results:
* None.
*
* Side effects:
* Sends mail.
*
*----------------------------------------------------------------------
*/
void
main()
{
static char login_name[BUFFER_SIZE];
static char full_name[BUFFER_SIZE];
static char group[BUFFER_SIZE];
static char home_phone[BUFFER_SIZE];
static char office[BUFFER_SIZE];
static char office_phone[BUFFER_SIZE];
static char project[BUFFER_SIZE];
static char encrypted_passwd[BUFFER_SIZE];
static char machine[BUFFER_SIZE];
const char *shell;
char *p;
int y;
char buffer[0x1000];
struct group *grp;
struct passwd *pwd;
for (;;) {
printf("Please enter the following information:\n");
for (;;) {
getString(":", "Login name ", login_name);
if ((pwd = getpwnam(login_name)) != NULL) {
char *p = pwd->pw_gecos;
while (*p && *p != ',') {
++p;
}
*p = '\0';
printf("Sorry, `%s' is already in use: %s\n",
login_name, pwd->pw_gecos);
continue;
}
break;
}
getString(":", "Full name ", full_name);
for (;;) {
getString(":", "Group ", group);
if (isdigit(*group)) {
grp = getgrgid(atoi(group));
} else {
grp = getgrnam(group);
}
if (grp == NULL) {
printf("%s is not a valid group\n", group);
printf("Please try again\n");
continue;
}
break;
}
getString(":,", "Office ", office);
getString(":,", "Office phone", office_phone);
getString(":,", "Home phone ", home_phone);
shell = getShell();
getPasswd(encrypted_passwd);
getString("", "Project ", project);
getString("", "Machine to forward mail to", machine);
printf("\n\n\n");
printf("Login name: %s\n", login_name);
printf("Full name: %s\n", full_name);
printf("Group: %s %d\n", grp->gr_name, grp->gr_gid);
printf("Office: %s\n", office);
printf("Office phone: %s\n", office_phone);
printf("Home phone: %s\n", home_phone);
printf("Shell: %s\n", shell);
printf("Project: %s\n", project);
printf("Mail forwarded to: %s\n", machine);
printf("\n");
if (yes("Is this correct?")) {
break;
}
}
sprintf(buffer,
"%s\n%s\n%s%s\n%s%s\n%s%s\n%s%s\n%s%s\n%s%s\n%s%s\n%s%s\n%s%s\n%s%s\n",
"Request for New Account",
"-----------------------",
"Login name: ", login_name,
"password: "******"Full name: ", full_name,
"Group: ", grp->gr_name,
"Office: ", office,
"Office phone: ", office_phone,
"Home phone: ", home_phone,
"Shell: ", shell,
"Project: ", project,
"Mail forwarded to: ", machine);
printf("Sending mail to %s ...", MAIL_WHO);
mail(MAIL_WHO, buffer);
printf("\nThank you. The account will be ready in a few days.\n");
exit(0);
}
