1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/VIEW/DIALOGS/assignBondOrderConfigurationDialog.h>
#include <BALL/VIEW/KERNEL/common.h>
#include <BALL/VIEW/KERNEL/mainControl.h>
#include <BALL/SYSTEM/path.h>
#include <BALL/STRUCTURE/assignBondOrderProcessor.h>
#include <QtWidgets/QLineEdit>
#include <QtWidgets/QRadioButton>
#include <QtWidgets/QCheckBox>
#include <QtWidgets/QPushButton>
#include <QtWidgets/QFileDialog>
namespace BALL
{
namespace VIEW
{
AssignBondOrderConfigurationDialog::AssignBondOrderConfigurationDialog(QWidget* parent, const char* name)
: QDialog(parent),
Ui_AssignBondOrderConfigurationDialogData(),
ModularWidget(name),
PreferencesEntry()
{
setupUi(this);
setINIFileSectionName("BONDORDERASSIGNER");
setObjectName(name);
// for preferences
registerWidgets_();
// for actions, icons...
ModularWidget::registerWidget(this);
hide();
// signals and slots connections
connect( browse_button, SIGNAL( clicked() ), this, SLOT( browseParameterFiles_() ) );
connect( penalty_balance_slider, SIGNAL( valueChanged(int) ), this, SLOT( balanceParameterChanged_() ) );
connect(overwrite_singleBO_box, SIGNAL(stateChanged(int)), this, SLOT(validateBOBoxes_()));
connect(overwrite_doubleBO_box, SIGNAL(stateChanged(int)), this, SLOT(validateBOBoxes_()));
connect(overwrite_tripleBO_box, SIGNAL(stateChanged(int)), this, SLOT(validateBOBoxes_()));
connect(overwrite_selected_bonds_box, SIGNAL(stateChanged(int)), this, SLOT(validateBOBoxes_()));
connect(ASTAR_button, SIGNAL(clicked()), this, SLOT(validateStrategies_()));
connect(ILP_button, SIGNAL(clicked()), this, SLOT(validateStrategies_()));
connect(FPT_button, SIGNAL(clicked()), this, SLOT(validateStrategies_()));
connect(all_optimal_solutions_button, SIGNAL(clicked()), this, SLOT(validateStrategies_()));
validateBOBoxes_();
validateStrategies_();
#ifndef BALL_HAS_LPSOLVE
ILP_button->setEnabled(false);
ILP_button->setChecked(false);
ASTAR_button->setChecked(true);
#endif
}
AssignBondOrderConfigurationDialog::~AssignBondOrderConfigurationDialog()
{
}
void AssignBondOrderConfigurationDialog::balanceParameterChanged_()
{
atom_type_penalty_label->setText(String((int)(100 - penalty_balance_slider->value())).c_str());
bond_length_penalty_label ->setText(String(penalty_balance_slider->value()).c_str());
}
void AssignBondOrderConfigurationDialog::validateBOBoxes_()
{
// if one of the bond orders is checked, the "selected" box must be
// de-activated and vice versa
bool selected_checked = overwrite_selected_bonds_box->isChecked();
if (selected_checked)
{
overwrite_singleBO_box->setChecked(!selected_checked);
overwrite_doubleBO_box->setChecked(!selected_checked);
overwrite_tripleBO_box->setChecked(!selected_checked);
}
overwrite_singleBO_box->setDisabled(selected_checked);
overwrite_doubleBO_box->setDisabled(selected_checked);
overwrite_tripleBO_box->setDisabled(selected_checked);
}
void AssignBondOrderConfigurationDialog::validateStrategies_()
{
// if the FPT strategy is selected we have to disable some functionality
bool FPT_clicked = FPT_button->isChecked();
bool ILP_clicked = ILP_button->isChecked();
bool touched = FPT_clicked || ILP_clicked;
if (touched)
{
add_hydrogens_checkBox->setChecked(!touched);
penalty_balance_slider->setValue(0);
}
hydrogen_check_options->setDisabled(touched);
bond_length_groupBox->setDisabled(touched);
ASTAR_groupBox->setDisabled(touched);
if (FPT_clicked)
{
all_optimal_solutions_button->setChecked(!FPT_clicked);
n_opt_solutions_button->setChecked(FPT_clicked);
overwrite_singleBO_box->setChecked(FPT_clicked);
overwrite_doubleBO_box->setChecked(FPT_clicked);
overwrite_tripleBO_box->setChecked(FPT_clicked);
overwrite_selected_bonds_box->setChecked(!FPT_clicked);
}
all_optimal_solutions_button->setDisabled(FPT_clicked);
restrictions_groupBox->setDisabled(FPT_clicked);
}
void AssignBondOrderConfigurationDialog::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::getOpenFileName(0, tr("Select the penalty parameter file"), tmp, "*.xml");
if (!result.isEmpty())
{
// store the new filename in the lineedit field
parameter_file_edit->setText(result);
}
}
void AssignBondOrderConfigurationDialog::reject()
{
hide();
PreferencesEntry::restoreValues();
}
void AssignBondOrderConfigurationDialog::accept()
{
hide();
PreferencesEntry::storeValues();
QDialog::accept();
}
String AssignBondOrderConfigurationDialog::getValue_(const QCheckBox* box) const
{
if (box->isChecked())
return "true";
else
return "false";
}
float AssignBondOrderConfigurationDialog::getValue_(const QLineEdit* edit) const
{
return ascii(edit->text()).toFloat();
}
void AssignBondOrderConfigurationDialog::initializeWidget(MainControl&)
{
}
void AssignBondOrderConfigurationDialog::dialogButtonClicked_(QAbstractButton* button)
{
if(!button) {
return;
}
switch(buttonBox->buttonRole(button)){
case QDialogButtonBox::ResetRole:
resetOptions();
break;
default:
return;
}
}
void AssignBondOrderConfigurationDialog::resetOptions()
{
PreferencesEntry::restoreDefaultValues();
}
}//namespace VIEW
}//namespace BALL
|
