bool
OptionContainer::deserializeOptions( Glib::ustring basePath,
Util::IODeserialize& deser,
OptionContainer& container)
{
int i = 0;
bool bFinished = false;
bool result=true;
do {
std::ostringstream strstrm;
strstrm << basePath << "/" << "Option" << i;
if ( deser.isExisting( strstrm.str() ) ) {
Option pOption = Option::deserialize( strstrm.str() + "/",
deser );
if ( pOption.getType() != Option::EInvalid ) {
result &= container.addOption(pOption);
i++;
} else {
bFinished = true;
}
} else {
bFinished = true;
}
} while ( !bFinished );
return result;
}
bool OptionContainer::addOption(Option o) {
if (o.getType()==OptionContainer::Option::EInvalid) {
return false;
}
if (hasOption(o)){
return false;
}
m_Options.push_back(o);
return true;
}
void ConfTool::do_opts (bool annotated, bool changed) {
(void)annotated;(void)changed;
std::vector<const char*>* opts = ConfigManager::getOptions();
size_t i;
buffer_t value, valid;
const char* name, *init, *type;
if (!opts)
return;
buffer_init(&value);
buffer_init(&valid);
for (i = 0; i < opts->size(); i++) {
buffer_shrink(&value,0);
buffer_shrink(&valid,0);
Option* opt = ConfigManager::get(opts->at(i));
name = opt->getName();
type = opt->getType();
init = opt->getInit();
opt->query(&value);
if (!opt->validity(&valid))
buffer_shrink(&valid,0);
int eq = buffer_equal1 (&value,init,-1);
Option::prettyValue(&value);
if (changed && eq)
continue;
cout << name << " = \"" << (NONULL(value.str)) << "\"";
if (annotated) {
cout << " #";
if (!eq)
cout << " (default: \"" << (NONULL(init)) << "\")";
cout << " (type: " << (NONULL(type)) << ")";
if (valid.len)
cout << " (validity: " << valid.str << ")";
}
cout << endl;
}
delete opts;
buffer_free (&value);
buffer_free (&valid);
}
void InputDialog::initializeControl(Option const& opt, QLineEdit* edit)
{
connectControl(opt, edit);
edit->setToolTip(prependRemName(opt.getName(), opt.getDescription()));
Action* action = new Action(
boost::bind(&QLineEdit::setText, edit, opt.getOptionString()) );
m_resetActions.push_back(action);
Update* update = new Update(
boost::bind(
static_cast<void(*)(QLineEdit*, QString const&)>(SetControl), edit, _1));
QString name = opt.getName();
m_setUpdates[name] = update;
if (opt.getType() == Option::Type_Array) {
QRegExp rx("^\\[(\\d+,?)+\\]$");
QValidator* validator(new QRegExpValidator(rx, this));
edit->setValidator(validator);
//edit->setMask("");
}
}
//! Inserts an Option into the database, overwriting the record if the
//! option name already exists. The user is prompted if an overwrite will
//! occur and if \var promptOnOverwrite is set to true.
bool OptionDatabase::insert(Option const& opt, bool const promptOnOverwrite)
{
Option tmp;
QString name(opt.getName());
if ( get(name, tmp) ) {
if (promptOnOverwrite) {
QString msg("Option name ");
msg += name;
msg += " already exists in database, overwrite?";
int ret = QMsgBox::question(0, "Option Exists",msg,
QMessageBox::Ok | QMessageBox::Cancel);
if (ret == QMessageBox::Cancel) {
return false;
}
}
remove(name,false);
}
QString buf("insert into options( 'Name', 'Type', 'Default', 'Options', "
"'Description', 'Implementation' ) values ( '");
buf += opt.getName() + "', ";
buf += QString::number(opt.getType()) + ", ";
buf += QString::number(opt.getDefaultIndex()) + ", '";
buf += opt.getOptionString() + "', "; // No quote!
QSqlField desc("Description", QVariant::String);
desc.setValue(opt.getDescription());
buf += QSqlDatabase::database("QChem").driver()->formatValue(desc);
buf += ", ";
buf += QString::number(opt.getImplementation()) + ");";
qDebug() << "Database insert: " << buf;
return execute(buf);
}
bool RemSection::fixOptionForQChem(QString& name, QString& value) {
//qDebug() << "Fixing option for QChem" << name << "=" << value;
bool shouldPrint(true);
bool isInt;
Option opt;
OptionDatabase& db = OptionDatabase::instance();
bool inDatabase(db.get(name, opt));
// Skip internal QUI options
if (name.startsWith("qui_",Qt::CaseInsensitive)) shouldPrint = false;
// Perform some ad hoc conversions. These are all triggered in the database
// by having an entry of the form a|b where a is replaced by b in the input
// file. These are set in the InputDialog::initializeControl member function
QString key = name + "::" + value;
if (m_adHoc.count(key)) value = m_adHoc[key];
//fix logicals
if (inDatabase && opt.getType() == Option::Type_Logical) {
if (name == "GUI") {
value = value.toInt() == 0 ? QString::number(0) : QString::number(2);
}else if (value.toInt() == Qt::Checked) {
value = QString::number(1);
}
}
//fix reals
if (name == "CC_DIIS_MAXIMUM_OVERLAP" ||
name == "CC_DOV_THRESH" ||
name == "CC_DTHRESHOLD" ||
name == "CC_HESSIAN_THRESH" ||
name == "CC_THETA_STEPSIZE") {
bool ok(true);
double val = value.toDouble(&ok);
int exp = floor(log10(val));
int man = 100 * val * pow(10,-exp);
//qDebug() << "2) " << man << "x10e" << exp+2;
value = QString::number(man) + QString("%1").arg(exp+2,2,10,QChar('0'));
}else if (inDatabase && opt.getType() == Option::Type_Real) {
value = QString::number(value.toDouble() / opt.doubleStep());
}
if (name == "SCF_GUESS_MIX") {
value = QString::number(value.toInt()/10);
}
if (name == "QUI_FROZEN_CORE" && value.toInt() != 0) {
name = "N_FROZEN_CORE";
value = "FC";
shouldPrint = true;
}
if (name == "XC_GRID") {
int ang(value.toInt(&isInt));
if (isInt) {
value = QString("%1").arg(ang);
value = m_options["QUI_RADIAL_GRID"] + value.rightJustified(6,'0');
}
}
if (name == "QUI_XOPT1" && value.toInt() > 0) {
name = "XOPT_STATE_1";
shouldPrint = true;
// This is crappy
key = "QUI_XOPT_SPIN1::";
key += m_options["QUI_XOPT_SPIN1"];
if (m_adHoc.count(key)) m_options["QUI_XOPT_SPIN1"] = m_adHoc[key];
value = "[" + m_options["QUI_XOPT_SPIN1"] + ", "
+ m_options["QUI_XOPT_IRREP1"] + ", "
+ m_options["QUI_XOPT_STATE1"] + "]";
}
if (name == "QUI_XOPT2" && value.toInt() > 0) {
name = "XOPT_STATE_2";
shouldPrint = true;
key = "QUI_XOPT_SPIN2::";
key += m_options["QUI_XOPT_SPIN2"];
if (m_adHoc.count(key)) m_options["QUI_XOPT_SPIN2"] = m_adHoc[key];
value = "[" + m_options["QUI_XOPT_SPIN2"] + ", "
+ m_options["QUI_XOPT_IRREP2"] + ", "
+ m_options["QUI_XOPT_STATE2"] + "]";
}
//qDebug() << "Fixing option for QChem" << name << "=" << value << "print = " << shouldPrint;
return shouldPrint;
}
bool RemSection::fixOptionForQui(QString& name, QString& value) {
//qDebug() << "Fixing option for QUI" << name << "=" << value;
Option opt;
OptionDatabase& db = OptionDatabase::instance();
bool inDatabase(db.get(name, opt));
// Perform some ad hoc conversions. These are all triggered in the database
// by having an entry of the form a//b where a is replaced by b in the input
// file. These are set in the InputDialog::initializeControl member function
QString key = name + "::" + value;
if (m_adHoc.count(key)) value = m_adHoc[key];
//fix logicals
if (inDatabase && opt.getType() == Option::Type_Logical) {
if (value.toLower() == "true") {
value = "1";
}else if (value.toLower() == "false") {
value = "0";
}else if (value.toInt() != 0) {
value = "1";
}
}
// Fix CCman real variables
/* if (name == "CC_DIIS_MAXIMUM_OVERLAP" ||
name == "CC_DOV_THRESH" ||
name == "CC_DTHRESHOLD" ||
name == "CC_HESSIAN_THRESH" ||
name == "CC_THETA_STEPSIZE") {
//qDebug() << "1) " << value;
QString tmp(value);
tmp.chop(2);
bool ok(true);
int exp = value.right(2).toInt(&ok);
double man = tmp.toDouble(&ok);
//qDebug() << "2) " << man << "x10-e" << exp;
man *= pow(10.0,-exp);
value = QString::number(man);
}else if (inDatabase && opt.getType() == Option::Type_Real) {
//fix other reals
value = QString::number(value.toDouble() * opt.doubleStep());
}*/
if (name == "SCF_GUESS_MIX") {
value = QString::number(value.toInt()*10);
}
if (name == "XC_GRID") {
bool isInt(false);
int g = value.toInt(&isInt);
if (isInt) {
int a = g % 1000000;
int r = g / 1000000;
value =QString::number(a);
m_options["QUI_RADIAL_GRID"] = QString::number(r);
}
}
//qDebug() << "Fixing option for QUI" << name << "=" << value;
return true;
}
void OptionsList::usage()
{
size_t len;
char buffer[1024], *cp;
cp = buffer;
len = sprintf(buffer, "Usage: %s ", program_);
cp += len;
bool hasSimpleFlags = false;
for (list<Option>::iterator iter = begin(); iter != end(); iter++)
{
Option *opt = &(*iter);
if (opt->getName() != NULL &&
!opt->hasArgument() &&
(len = strlen(opt->getName())) == 1)
{
hasSimpleFlags = true;
break;
}
}
if (hasSimpleFlags)
{
*cp++ = '[';
*cp++ = '-';
for (list<Option>::iterator iter = begin(); iter != end(); iter++)
{
Option *opt = &(*iter);
if (opt->getName() != NULL &&
!opt->hasArgument() &&
(len = strlen(opt->getName())) == 1)
{
strcpy(cp, opt->getName());
cp += len;
}
}
*cp++ = ']';
}
char staging[128], *cp2;
for (list<Option>::iterator iter = begin(); iter != end(); iter++)
{
Option *opt = &(*iter);
if (opt->getName() != NULL && !opt->hasArgument() && (len = strlen(opt->getName())) == 1)
continue;
*cp++ = ' ';
cp2 = staging;
if (!opt->isRequired())
{
*cp2++ = '[';
}
if (opt->getType() == Option::eList)
{
*cp2++ = '{';
}
if (opt->getName() != NULL && !opt->hasArgument() && strlen(opt->getName()) > 1)
{
len = sprintf(cp2, "-%s", opt->getName());
cp2 += len;
}
else if (opt->getName() != NULL && opt->hasArgument())
{
len = sprintf(cp2, "-%s <%s>", opt->getName(), opt->getArgDesc());
cp2 += len;
}
else if (opt->getName() == NULL)
{
len = sprintf(cp2, "<%s>", opt->getArgDesc());
cp2 += len;
}
if (opt->getType() == Option::eList)
{
*cp2++ = '}';
*cp2++ = '.';
*cp2++ = '.';
*cp2++ = '.';
}
if (!opt->isRequired())
{
*cp2++ = ']';
}
*cp2 = '\0';
if (((cp2 - staging) + (cp - buffer)) > 79)
{
*cp++ = '\n';
*cp = '\0';
fputs(buffer, stderr);
strcpy(buffer, " ");
cp = buffer + 8;
}
strcpy(cp, staging);
cp += cp2 - staging;
}
*cp++ = '\n';
*cp = '\0';
fputs(buffer, stderr);
for (list<Option>::iterator iter = begin(); iter != end(); iter++)
{
Option *opt = &(*iter);
if (opt->getName() != NULL)
{
if (opt->hasArgument())
sprintf(buffer, "-%-2.2s <%s>", opt->getName(), opt->getArgDesc());
else
sprintf(buffer, "-%-6.6s", opt->getName());
}
else if (opt->getOrder() >= 0)
{
sprintf(buffer, "<%s>", opt->getArgDesc());
}
else
{
sprintf(buffer, "<%s>...", opt->getArgDesc());
}
fprintf(stderr, " %-20.20s : ", buffer);
const char *cp = opt->getUsage();
while (*cp != '\0')
{
if (*cp == '\n')
{
fputc(*cp, stderr);
int count = 4 + 20 + 1;
while (count--)
fputc(' ', stderr);
fputc('>', stderr);
fputc(' ', stderr);
}
else
{
fputc(*cp, stderr);
}
cp++;
}
fputc('\n', stderr);
}
exit(256);
}
