File: geometricFitDialog.C

package info (click to toggle)
ball 1.5.0%2Bgit20180813.37fc53c-3
  • links: PTS, VCS
  • area: main
  • in suites: buster
  • size: 239,848 kB
  • sloc: cpp: 326,149; ansic: 4,208; python: 2,303; yacc: 1,778; lex: 1,099; xml: 958; sh: 322; makefile: 93
file content (240 lines) | stat: -rw-r--r-- 7,040 bytes parent folder | download | duplicates (4)
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
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#include <BALL/VIEW/DIALOGS/geometricFitDialog.h>
#include <BALL/DOCKING/geometricFit.h>
#include <BALL/VIEW/KERNEL/common.h>

#include <QtWidgets/QLineEdit>
#include <QtWidgets/QComboBox>

//#define BALL_VIEW_DEBUG

namespace BALL
{
	namespace VIEW
	{
		// Constructor
		GeometricFitDialog::GeometricFitDialog(QWidget* parent, const char* name)
			: QDialog(parent),
				Ui_GeometricFitDialogData(),
				PreferencesEntry()
			{
			#ifdef BALL_VIEW_DEBUG
				Log.info() << "new GeometricFitDialog " << this << std::endl;
			#endif

				setupUi(this);
				setObjectName(name);
				setINIFileSectionName("GEOMETRIC_FIT_OPTIONS");
				registerWidgets_();
		
				// set flag
				is_redock_ = false;
				
				hide();
				connect(reset_button, SIGNAL(pressed()), this, SLOT(reset()));
			}
		
		// Copy constructor.
		GeometricFitDialog::GeometricFitDialog(const GeometricFitDialog& geo_fit_dialog)
			: QDialog(),
				Ui_GeometricFitDialogData(),
				PreferencesEntry(),
				has_changed_(geo_fit_dialog.has_changed_),
				is_redock_(geo_fit_dialog.is_redock_),
				backup_(geo_fit_dialog.backup_)
		{}
			
		// Destructor
		GeometricFitDialog::~GeometricFitDialog()
		{
			#ifdef BALL_VIEW_DEBUG
				Log.info() << "Destructing object " << this << " of class GeometricFitDialog" << std::endl;
			#endif 
		}
		
		// Assignment operator
		const GeometricFitDialog& GeometricFitDialog::operator =(const GeometricFitDialog& geo_fit_dialog)
		{
			if (&geo_fit_dialog != this)
			{
				backup_ = geo_fit_dialog.backup_;
				has_changed_ = geo_fit_dialog.has_changed_;
				is_redock_ = geo_fit_dialog.is_redock_;
			}
			return *this;
		}
		
		// Read the preferences from an INIFile
		// for reading docking preferences call PreferencesEntry::readPreferenceEntries
		// for reading redocking options call fetchPreferences_
		void GeometricFitDialog::fetchPreferences(INIFile& file)
		{
			PreferencesEntry::readPreferenceEntries(file);
			
			fetchPreferences_(file, "option_entry_0", "1.0");
			fetchPreferences_(file, "option_entry_1", "1.0");
			fetchPreferences_(file, "option_entry_2", "-15");
			fetchPreferences_(file, "option_entry_3", "1");
			fetchPreferences_(file, "option_entry_4", "1.8");
			fetchPreferences_(file, "option_entry_5", "20");
			fetchPreferences_(file, "option_entry_6", "3");
			fetchPreferences_(file, "option_entry_7", "Connolly");
		}
		
		// function to read the redocking options from INIFile into vector backup_
		// if INIFile has not yet a section GEOMETRIC_FIT_OPTIONS_REDOCK, fill backup_ vector with default values
		void GeometricFitDialog::fetchPreferences_(INIFile& file, const String& entry, const QString& default_value)
		{
			if (!file.hasEntry("GEOMETRIC_FIT_OPTIONS_REDOCK", entry))
			{
			 	backup_.push_back(default_value);
			}
			else
			{
				backup_.push_back(QString(file.getValue("GEOMETRIC_FIT_OPTIONS_REDOCK", entry).c_str()));
			}
		}
		
		// Write the preferences to an INIFile
		// If redocking was last action, first swap the option values between backup_ vector and dialog
		// Calls  PreferencesEntry::writePreferenceEntries for docking preferences
		// for redocking options: append section and insert the values of backup_ vector as entries
		void GeometricFitDialog::writePreferences(INIFile& file)
		{
			if (is_redock_)
			{
				swapValues_();
			}
			PreferencesEntry::writePreferenceEntries(file);
			
			file.appendSection("GEOMETRIC_FIT_OPTIONS_REDOCK");
			
			for (Position i = 0; i < backup_.size(); i++)
			{
				String entry = String("option_entry_") + String(i);
				file.insertValue("GEOMETRIC_FIT_OPTIONS_REDOCK", entry, ascii(backup_[i]));
			}
		}

		// Reset the dialog to the standard values
		void GeometricFitDialog::reset()
		{
			restoreDefaultValues();
		}

		void GeometricFitDialog::reject()
		{
			restoreValues();
			QDialog::reject();
		}

		void GeometricFitDialog::accept()
		{
			storeValues();
			QDialog::accept();
		}
		
		// Fill options with values of the dialog.
		void GeometricFitDialog::getOptions(Options& options)
		{
		  try
			{
				options[GeometricFit::Option::NEAR_RADIUS] = ascii(near_radius->text()).toFloat();
				options[GeometricFit::Option::GRID_SPACING] = ascii(grid_spacing->text()).toFloat();
				options[GeometricFit::Option::SURFACE_THICKNESS] = ascii(surface_thickness->text()).toFloat();
				options[GeometricFit::Option::DEGREE_INTERVAL] = ascii(deg_interval->text()).toDouble();
				options[GeometricFit::Option::TOP_N] = ascii(peak_num->text()).toInt();
				options[GeometricFit::Option::PENALTY_STATIC] = ascii(penalty_static->text()).toInt();
				options[GeometricFit::Option::PENALTY_MOBILE] = ascii(penalty_mobile->text()).toInt();
			}
		  catch (Exception::InvalidFormat&)
			{
				Log.error() << "Conversion from String to float, double or int failed: invalid format! " << __FILE__ << " " << __LINE__ << std::endl;
				return;
			}
		  
			if (surface_type->currentText() == "Connolly")
			{
			  options[GeometricFit::Option::SURFACE_TYPE] = GeometricFit::CONNOLLY;
			}
		  else if (surface_type->currentText() == "van der Waals")
			{
			  options[GeometricFit::Option::SURFACE_TYPE] = GeometricFit::VAN_DER_WAALS;
			}
		  else
			{
			  options[GeometricFit::Option::SURFACE_TYPE] = GeometricFit::FTDOCK;
			}
		}
		  
		// Sets the flags 'is_redock_' and 'has_changed_'
		void GeometricFitDialog::isRedock(bool is_redock)
		{
			if (is_redock_ == is_redock)
			{
			 	has_changed_ = false;
			}
			else
			{
				has_changed_ = true;
			 	is_redock_ = is_redock;
			}
		}
		
		// Swaps the option values between vector backup_ and dialog
		// Is called in show() if has_changed_ is true
		// and in writePreferences if is_redock_ is true
		void GeometricFitDialog::swapValues_()
		{
			QString temp = surface_thickness->text();
			surface_thickness->setText(backup_[0]);
			backup_[0] = temp;

			temp = grid_spacing->text();
			grid_spacing->setText(backup_[1]);
			backup_[1] = temp;

			temp = penalty_static->text();
			penalty_static->setText(backup_[2]);
			backup_[2] = temp;

			temp = penalty_mobile->text();
			penalty_mobile->setText(backup_[3]);
			backup_[3] = temp;

			temp = near_radius->text();
			near_radius->setText(backup_[4]);
			backup_[4] = temp;

			temp = deg_interval->text();
			deg_interval->setText(backup_[5]);
			backup_[5] = temp;

			temp = peak_num->text();
			peak_num->setText(backup_[6]);
			backup_[6] = temp;

			temp = surface_type->currentText();
			surface_type->setCurrentIndex(surface_type->findText(backup_[7]));
			backup_[7] = temp;
		}
		
	// --------------------------------- SLOTS ------------------------------------------------
	// ----------------------------------------------------------------------------------------
	
		// Shows dialog to user.
		// Calls swapValues_ if we are now doing docking and did redocking before or otherwise
		void GeometricFitDialog::show()
		{
			if (has_changed_)
			{
				swapValues_();
			}
			QDialog::show();
		}
	
	} // namespace VIEW
} // namespace BALL