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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/VIEW/DIALOGS/charmmConfigurationDialog.h>
#include <BALL/VIEW/KERNEL/common.h>
#include <BALL/MOLMEC/CHARMM/charmm.h>
#include <BALL/MOLMEC/CHARMM/charmmBend.h>
#include <BALL/MOLMEC/CHARMM/charmmStretch.h>
#include <BALL/MOLMEC/CHARMM/charmmTorsion.h>
#include <BALL/MOLMEC/CHARMM/charmmImproperTorsion.h>
#include <BALL/MOLMEC/CHARMM/charmmNonBonded.h>
#include <BALL/SYSTEM/path.h>
#include <QtWidgets/QFileDialog>
#include <QtWidgets/QLineEdit>
#include <QtWidgets/QRadioButton>
#include <QtWidgets/QCheckBox>
#include <QtWidgets/QPushButton>
namespace BALL
{
namespace VIEW
{
CharmmConfigurationDialog::CharmmConfigurationDialog(QWidget* parent, const char* name)
: QDialog(parent),
Ui_CharmmConfigurationDialogData(),
PreferencesEntry(),
charmm_(0)
{
setupUi(this);
// signals and slots connections
connect( browse_button, SIGNAL( clicked() ), this, SLOT( browseParameterFiles() ) );
connect( cancel_button, SIGNAL( clicked() ), this, SLOT( reject() ) );
connect( close_button, SIGNAL( clicked() ), this, SLOT( accept() ) );
connect( reset_button, SIGNAL( clicked() ), this, SLOT( resetOptions() ) );
setINIFileSectionName("CHARMM");
setObjectName(name);
registerWidgets_();
}
CharmmConfigurationDialog::~CharmmConfigurationDialog()
{
}
void CharmmConfigurationDialog::browseParameterFiles()
{
// look up the full path of the parameter file
Path p;
String filename = p.find(getFilename());
if (filename == "")
{
filename = getFilename();
}
QString tmp = filename.c_str();
QString result = QFileDialog::getOpenFileName(0, tr("Select a Charmm parameter file"), tmp, "*.ini", 0);
if (!result.isEmpty())
{
// store the new filename in the lineedit field
parameter_file_edit->setText(result);
}
}
const String& CharmmConfigurationDialog::getFilename() const
{
static String filename;
filename = ascii(parameter_file_edit->text());
return filename;
}
void CharmmConfigurationDialog::reject()
{
hide();
PreferencesEntry::restoreValues();
}
void CharmmConfigurationDialog::accept()
{
if (charmm_ != 0) applyTo(*charmm_);
hide();
PreferencesEntry::storeValues();
}
void CharmmConfigurationDialog::applyTo(CharmmFF& charmm)
{
try
{
charmm.options[CharmmFF::Option::ASSIGN_TYPES] = getValue_(assign_types_checkBox);
charmm.options[CharmmFF::Option::ASSIGN_CHARGES] = getValue_(assign_charges_checkBox);
charmm.options[CharmmFF::Option::ASSIGN_TYPENAMES] = getValue_(assign_typenames_checkBox);
charmm.options[CharmmFF::Option::OVERWRITE_CHARGES] = getValue_(overwrite_charges_checkBox);
charmm.options[CharmmFF::Option::OVERWRITE_TYPENAMES] = getValue_(overwrite_typenames_checkBox);
charmm.options[CHARMM_BENDS_ENABLED] = getValue_(bends_box);
charmm.options[CHARMM_STRETCHES_ENABLED] = getValue_(stretches_box);
charmm.options[CHARMM_TORSIONS_ENABLED] = getValue_(torsions_box);
charmm.options[CHARMM_IMPROPER_TORSIONS_ENABLED] = getValue_(itorsions_box);
charmm.options[CHARMM_NB_ENABLED] = getValue_(NB_box);
bool value = distance_button->isChecked();
charmm.options[CharmmFF::Option::DISTANCE_DEPENDENT_DIELECTRIC] = value ? "true" : "false";
charmm.options[CharmmFF::Option::USE_EEF1] = getValue_(use_eef1_checkBox);
charmm.options[CharmmFF::Option::NONBONDED_CUTOFF] = getValue_(nonbonded_cutoff_line_edit);
charmm.options[CharmmFF::Option::VDW_CUTOFF] = getValue_(vdw_cutoff_line_edit);
charmm.options[CharmmFF::Option::VDW_CUTON] = getValue_(vdw_cuton_line_edit);
charmm.options[CharmmFF::Option::ELECTROSTATIC_CUTOFF] = getValue_(electrostatic_cutoff_line_edit);
charmm.options[CharmmFF::Option::ELECTROSTATIC_CUTON] = getValue_(electrostatic_cuton_line_edit);
charmm.options[CharmmFF::Option::SOLVATION_CUTOFF] = getValue_(solvation_cutoff_line_edit);
charmm.options[CharmmFF::Option::SOLVATION_CUTON] = getValue_(solvation_cuton_line_edit);
charmm.options[CharmmFF::Option::SCALING_ELECTROSTATIC_1_4] = getValue_(scaling_electrostatic_1_4_line_edit);
charmm.options[CharmmFF::Option::SCALING_VDW_1_4] = getValue_(scaling_vdw_1_4_line_edit);
charmm.options[CharmmFF::Option::FILENAME] = getFilename();
bool error = false;
try
{
if (ascii(max_unassigned_atoms->text()).toUnsignedInt() == 0) error = true;
charmm.setMaximumNumberOfErrors(ascii(max_unassigned_atoms->text()).toUnsignedInt());
}
catch(...)
{
error = true;
}
if (error)
{
max_unassigned_atoms->setText("10");
charmm.setMaximumNumberOfErrors(10);
Log.error() << (String)tr("Invalid value for max number of unassigned atoms, using default value of 10") << std::endl;
}
/*
if (boundary_box->isChecked())
{
charmm.options[PeriodicBoundary::Option::PERIODIC_BOX_ENABLED] = "true";
try
{
charmm.options[PeriodicBoundary::Option::PERIODIC_BOX_DISTANCE] =
String(box_size_edit->text().ascii()).toFloat();
}
catch(...)
{
Log.error() << "Invalid distance for Periodic Boundary choosen." << std::endl;
}
if (add_solvent_box->isChecked())
{
charmm.options[PeriodicBoundary::Option::PERIODIC_BOX_ADD_SOLVENT] = "true";
if (solvent_file_edit->text() != "")
{
charmm.options[PeriodicBoundary::Option::PERIODIC_BOX_SOLVENT_FILE] =
solvent_file_edit->text().ascii();
}
}
}
else
{
charmm.options[PeriodicBoundary::Option::PERIODIC_BOX_ENABLED] = "false";
charmm.options[PeriodicBoundary::Option::PERIODIC_BOX_ADD_SOLVENT] = "false";
}
*/
}
catch(...)
{
}
}
void CharmmConfigurationDialog::setCharmmFF(CharmmFF& charmm)
{
charmm_ = &charmm;
}
void CharmmConfigurationDialog::chooseSolventFile()
{
/*
QString result = QFileDialog::getOpenFileName(
solvent_file_edit->text().ascii(), "", 0, "Select a solvent file");
if (!result.isEmpty())
{
solvent_file_edit->setText(result);
}
*/
}
void CharmmConfigurationDialog::periodicBoundaryClicked()
{
/*
if (boundary_box->isChecked())
{
add_solvent_box->setEnabled(true);
solvent_file_edit->setEnabled(true);
box_size_edit->setEnabled(true);
browse_solvent_file->setEnabled(true);
}
else
{
add_solvent_box->setEnabled(false);
solvent_file_edit->setEnabled(false);
box_size_edit->setEnabled(false);
add_solvent_box->setChecked(false);
browse_solvent_file->setEnabled(false);
}
*/
}
String CharmmConfigurationDialog::getValue_(const QCheckBox* box) const
{
if (box->isChecked()) return "true";
else return "false";
}
float CharmmConfigurationDialog::getValue_(const QLineEdit* edit) const
{
return ascii(edit->text()).toFloat();
}
void CharmmConfigurationDialog::resetOptions()
{
PreferencesEntry::restoreDefaultValues();
}
}//namespace VIEW
}//namespace BALL
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