BALL 1.5.0
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molecularDynamicsDialog.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_VIEW_DIALOGS_MOLECULARDYNAMICSDIALOG_H
6#define BALL_VIEW_DIALOGS_MOLECULARDYNAMICSDIALOG_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_molecularDynamicsDialog.h>
17
18namespace BALL
19{
20 namespace VIEW
21 {
22 class AmberConfigurationDialog;
23 class CharmmConfigurationDialog;
24 class MMFF94ConfigurationDialog;
25
30 : public QDialog,
31 public Ui_MolecularDynamicsDialogData,
32 public PreferencesEntry
33{
34 Q_OBJECT
35
36 public:
37
39 MolecularDynamicsDialog(QWidget* parent = NULL, const char* name = "MolecularDynamicsDialog" );
40
43
45 float getSimulationTime() const;
46
49
52
54 void setTimeStep(float time);
55
57 float getTimeStep() const;
58
60 bool useMicroCanonical() const;
61
63 void setMicroCanonical(bool state);
64
66 void setTemperature(float temperature);
67
69 float getTemperature() const;
70
72 QString getDCDFile() const;
73
75 void setDCDFile(const String& name);
76
79
82
85
88
91
94
95 public Q_SLOTS:
96
98 virtual void accept();
99
100 protected Q_SLOTS:
101
102 virtual void enableDCDFileSelected();
103
106
109
111
112 private:
113 AmberConfigurationDialog* amber_dialog_;
114 CharmmConfigurationDialog* charmm_dialog_;
115 MMFF94ConfigurationDialog* mmff_dialog_;
116};
117
118} } // namespaces
119#endif
void setTemperature(float temperature)
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
MolecularDynamicsDialog(QWidget *parent=NULL, const char *name="MolecularDynamicsDialog")
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
void setDCDFile(const String &name)
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure)
#define BALL_VIEW_EXPORT