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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/VIEW/DIALOGS/MMFF94ConfigurationDialog.h>
#include <BALL/VIEW/KERNEL/common.h>
#include <BALL/MOLMEC/MMFF94/MMFF94.h>
#include <BALL/MOLMEC/MMFF94/MMFF94NonBonded.h>
#include <BALL/MOLMEC/MMFF94/MMFF94StretchBend.h>
#include <BALL/MOLMEC/MMFF94/MMFF94Torsion.h>
#include <BALL/MOLMEC/MMFF94/MMFF94OutOfPlaneBend.h>
#include <BALL/MOLMEC/MMFF94/MMFF94Torsion.h>
#include <BALL/SYSTEM/path.h>
#include <QtWidgets/QLineEdit>
#include <QtWidgets/QRadioButton>
#include <QtWidgets/QCheckBox>
#include <QtWidgets/QPushButton>
#include <QtWidgets/QFileDialog>
namespace BALL
{
namespace VIEW
{
MMFF94ConfigurationDialog::MMFF94ConfigurationDialog(QWidget* parent, const char* name)
: QDialog(parent),
Ui_MMFF94ConfigurationDialogData(),
PreferencesEntry(),
mmff_(0)
{
setupUi(this);
setINIFileSectionName("MMFF94");
setObjectName(name);
registerWidgets_();
// signals and slots connections
connect( close_button, SIGNAL( clicked() ), this, SLOT( accept() ) );
connect( cancel_button, SIGNAL( clicked() ), this, SLOT( reject() ) );
connect( reset_button, SIGNAL( clicked() ), this, SLOT( resetOptions() ) );
connect( browse_button, SIGNAL( clicked() ), this, SLOT( browseParameterFiles() ) );
}
MMFF94ConfigurationDialog::~MMFF94ConfigurationDialog()
{
}
void MMFF94ConfigurationDialog::browseParameterFiles()
{
// look up the full path of the parameter file
Path p;
String filename = p.find(ascii(parameter_file_edit->text()));
if (filename == "")
{
filename = ascii(parameter_file_edit->text());
}
QString tmp = filename.c_str();
QString result = QFileDialog::getExistingDirectory(0, "Select a folder with the MMFF94 parameter files", tmp);
if (!result.isEmpty())
{
// store the new filename in the lineedit field
parameter_file_edit->setText(result);
}
}
void MMFF94ConfigurationDialog::reject()
{
hide();
PreferencesEntry::restoreValues();
}
void MMFF94ConfigurationDialog::accept()
{
if (mmff_ != 0)
{
applyTo(*mmff_);
}
hide();
PreferencesEntry::storeValues();
}
String MMFF94ConfigurationDialog::getValue_(const QCheckBox* box) const
{
if (box->isChecked()) return "true";
else return "false";
}
float MMFF94ConfigurationDialog::getValue_(const QLineEdit* edit) const
{
return ascii(edit->text()).toFloat();
}
void MMFF94ConfigurationDialog::applyTo(MMFF94& mmff)
{
mmff.options[MMFF94_STRETCHES_ENABLED] = getValue_(stretch_box);
mmff.options[MMFF94_BENDS_ENABLED] = getValue_(bends_box);
mmff.options[MMFF94_STRETCHBENDS_ENABLED] = getValue_(stretch_bends_box);
mmff.options[MMFF94_TORSIONS_ENABLED] = getValue_(torsions_box);
mmff.options[MMFF94_OUTOFPLANE_ENABLED] = getValue_(plane_box);
mmff.options[MMFF94_VDW_ENABLED] = getValue_(vdw_box);
mmff.options[MMFF94_ES_ENABLED] = getValue_(es_box);
try
{
mmff.options[MMFF94::Option::ASSIGN_TYPES] = getValue_(assign_types_checkBox);
mmff.options[MMFF94::Option::ASSIGN_CHARGES] = getValue_(assign_charges_checkBox);
mmff.options[MMFF94::Option::ASSIGN_TYPENAMES] = getValue_(assign_types_checkBox);
mmff.options[MMFF94::Option::OVERWRITE_CHARGES] = getValue_(overwrite_charges_checkBox);
mmff.options[MMFF94::Option::OVERWRITE_TYPENAMES] = getValue_(overwrite_typenames_checkBox);
bool value = distance_button->isChecked();
mmff.options[MMFF94::Option::DISTANCE_DEPENDENT_DIELECTRIC] = value ? "true" : "false";
mmff.options[MMFF94::Option::FOLDER] = ascii(parameter_file_edit->text());
// cut offs and cut ons...
mmff.options[MMFF94::Option::VDW_CUTOFF] = getValue_(vdw_cutoff);
mmff.options[MMFF94::Option::VDW_CUTON] = getValue_(vdw_cuton);
mmff.options[MMFF94::Option::ELECTROSTATIC_CUTOFF] =
getValue_(electrostatic_cutoff);
mmff.options[MMFF94::Option::ELECTROSTATIC_CUTON] =
getValue_(electrostatic_cuton);
bool error = false;
if (ascii(max_unassigned_atoms->text()).toUnsignedInt() == 0)
{
error = true;
}
try
{
mmff.setMaximumNumberOfErrors(ascii(max_unassigned_atoms->text()).toUnsignedInt());
}
catch(...)
{
error = true;
}
if (error)
{
max_unassigned_atoms->setText("10");
mmff.setMaximumNumberOfErrors(10);
Log.error() << "Invalid value for max number of unassigned atoms, using default value of 10" << std::endl;
}
}
catch(...)
{
Log.error() << "Invalid values for MMFF94" << std::endl;
}
}
void MMFF94ConfigurationDialog::setMMFF94(MMFF94& mmff)
{
mmff_ = &mmff;
}
void MMFF94ConfigurationDialog::resetOptions()
{
PreferencesEntry::restoreDefaultValues();
}
}//namespace VIEW
}//namespace BALL
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