BALL  1.5.0
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 
18 namespace 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 
51  void setNumberOfSteps(Size steps);
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 
110  void timeChanged();
111 
112  private:
113  AmberConfigurationDialog* amber_dialog_;
114  CharmmConfigurationDialog* charmm_dialog_;
115  MMFF94ConfigurationDialog* mmff_dialog_;
116 };
117 
118 } } // namespaces
119 #endif
BALL::VIEW::MolecularDynamicsDialog::enableDCDFileSelected
virtual void enableDCDFileSelected()
BALL::VIEW::MolecularDynamicsDialog::getNumberOfSteps
Size getNumberOfSteps() const
global.h
BALL::VIEW::MolecularDynamicsDialog::setNumberOfSteps
void setNumberOfSteps(Size steps)
BALL::VIEW::MolecularDynamicsDialog::setTemperature
void setTemperature(float temperature)
BALL::VIEW::MolecularDynamicsDialog::MolecularDynamicsDialog
MolecularDynamicsDialog(QWidget *parent=NULL, const char *name="MolecularDynamicsDialog")
BALL::VIEW::MolecularDynamicsDialog::~MolecularDynamicsDialog
virtual ~MolecularDynamicsDialog()
BALL::VIEW::MolecularDynamicsDialog::getTemperature
float getTemperature() const
QDialog
BALL::VIEW::AmberConfigurationDialog
Definition: amberConfigurationDialog.h:33
BALL::VIEW::MolecularDynamicsDialog::getSimulationTime
float getSimulationTime() const
BALL::VIEW::MMFF94ConfigurationDialog
Definition: MMFF94ConfigurationDialog.h:33
BALL::VIEW::CharmmConfigurationDialog
Definition: charmmConfigurationDialog.h:33
BALL::VIEW::MolecularDynamicsDialog::accept
virtual void accept()
BALL::VIEW::MolecularDynamicsDialog::getDCDFile
QString getDCDFile() const
BALL::String
Definition: string.h:57
BALL::VIEW::MolecularDynamicsDialog::setMMFF94Dialog
void setMMFF94Dialog(MMFF94ConfigurationDialog *dialog)
BALL::VIEW::PreferencesEntry
Definition: preferencesEntry.h:69
BALL::VIEW::MolecularDynamicsDialog::selectForceField
void selectForceField(Position nr)
Select the forcefield, nr are the enum values in MolecularStructure.
BALL
Definition: constants.h:13
BALL::VIEW::MolecularDynamicsDialog::chooseDCDFile
void chooseDCDFile()
QWidget
BALL::VIEW::MolecularDynamicsDialog::selectedForceField
Position selectedForceField() const
Return the ID of the selected forcefield (see enum values in MolecularStructure)
BALL::VIEW::MolecularDynamicsDialog::setDCDFile
void setDCDFile(const String &name)
BALL_SIZE_TYPE
BALL_VIEW_EXPORT
#define BALL_VIEW_EXPORT
Definition: COMMON/global.h:52
BALL::VIEW::MolecularDynamicsDialog::advancedOptions
void advancedOptions()
BALL::VIEW::MolecularDynamicsDialog::setMicroCanonical
void setMicroCanonical(bool state)
BALL::VIEW::MolecularDynamicsDialog::timeChanged
void timeChanged()
BALL::VIEW::MolecularDynamicsDialog::setAmberDialog
void setAmberDialog(AmberConfigurationDialog *amber_dialog)
preferencesEntry.h
BALL::VIEW::MolecularDynamicsDialog::setCharmmDialog
void setCharmmDialog(CharmmConfigurationDialog *charmm_dialog)
BALL::VIEW::MolecularDynamicsDialog
Definition: molecularDynamicsDialog.h:33
BALL::VIEW::MolecularDynamicsDialog::useMicroCanonical
bool useMicroCanonical() const
BALL::VIEW::MolecularDynamicsDialog::getStepsBetweenRefreshs
Size getStepsBetweenRefreshs() const
BALL::VIEW::MolecularDynamicsDialog::getTimeStep
float getTimeStep() const
BALL::VIEW::MolecularDynamicsDialog::setTimeStep
void setTimeStep(float time)