BALL 1.5.0
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charmmConfigurationDialog.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_VIEW_DIALOGS_CHARMMCONFIGURATIONDIALOG_H
6#define BALL_VIEW_DIALOGS_CHARMMCONFIGURATIONDIALOG_H
7
8#ifndef BALL_COMMON_GLOBAL_H
9# include <BALL/COMMON/global.h>
10#endif
11
12#ifndef BALL_VIEW_KERNEL_PREFERENCESENTRY
14#endif
15
16#include <BALL/VIEW/UIC/ui_charmmConfigurationDialog.h>
17
18namespace BALL
19{
20 class CharmmFF;
21
22 namespace VIEW
23 {
24 class MolecularStructure;
25
30 : public QDialog,
31 public Ui_CharmmConfigurationDialogData,
32 public PreferencesEntry
33 {
34 friend class MolecularStructure;
35
36 Q_OBJECT
37
38 public:
39
41 CharmmConfigurationDialog(QWidget* parent = NULL, const char* name = "CharmmConfiguration");
42
45
47 const String& getFilename() const;
48
49 public Q_SLOTS:
50
51 virtual void resetOptions();
52
54 void accept();
55
57 void reject();
58
60 void applyTo(CharmmFF& charmm);
61
64
65 //_
67
68 protected Q_SLOTS:
69
70 virtual void browseParameterFiles();
71
72 protected:
73
74 void setCharmmFF(CharmmFF& charmm);
75
76 private:
77
78 String getValue_(const QCheckBox* box) const;
79
81 float getValue_(const QLineEdit* edit) const;
82
83 CharmmFF* charmm_;
84 };
85 }
86}
87#endif
virtual ~CharmmConfigurationDialog()
Destructor.
const String & getFilename() const
CharmmConfigurationDialog(QWidget *parent=NULL, const char *name="CharmmConfiguration")
Constructor.
void applyTo(CharmmFF &charmm)
apply the settings to a given CHARMM force field
void setCharmmFF(CharmmFF &charmm)
#define BALL_VIEW_EXPORT