charmmConfigurationDialog.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#ifndef BALL_VIEW_DIALOGS_CHARMMCONFIGURATIONDIALOG_H
#define BALL_VIEW_DIALOGS_CHARMMCONFIGURATIONDIALOG_H

#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif

#ifndef BALL_VIEW_KERNEL_PREFERENCESENTRY
# include <BALL/VIEW/KERNEL/preferencesEntry.h>
#endif

#include <BALL/VIEW/UIC/ui_charmmConfigurationDialog.h>

namespace BALL
{
  class CharmmFF;
  
  namespace VIEW
  {
    class MolecularStructure;

    class BALL_VIEW_EXPORT CharmmConfigurationDialog
      : public QDialog,
        public Ui_CharmmConfigurationDialogData,
        public PreferencesEntry
    {
      friend class MolecularStructure;

      Q_OBJECT
      
      public:

      CharmmConfigurationDialog(QWidget* parent = NULL, const char* name = "CharmmConfiguration");

      virtual ~CharmmConfigurationDialog();
      
      const String& getFilename() const;
      
      public slots:

      virtual void resetOptions();
      
      void accept();

      void reject();

      void applyTo(CharmmFF& charmm);
      
      void chooseSolventFile();

      //_
      void periodicBoundaryClicked();

      protected slots:

      virtual void browseParameterFiles();

      protected:

      void setCharmmFF(CharmmFF& charmm);

      private:

      String getValue_(const QCheckBox* box) const;

      float getValue_(const QLineEdit* edit) const
        throw(Exception::InvalidFormat);

      CharmmFF* charmm_;
    };
  }
}
#endif