minimizationDialog.h

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

#ifndef BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H
#define BALL_VIEW_DIALOGS_MINIMIZATIONDIALOG_H

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

#ifdef BALL_COMPILER_MSVC
# include <BALL/VIEW/UIC/ui_minimizationDialog.h>
#else
# include <BALL/VIEW/UIC/minimizationDialogData.h>
#endif


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

namespace BALL
{
  namespace VIEW
  {
    class AmberConfigurationDialog;
    class CharmmConfigurationDialog;
    class MMFF94ConfigurationDialog;

    class BALL_VIEW_EXPORT MinimizationDialog 
      : public QDialog,
        public Ui_MinimizationDialogData,
        public PreferencesEntry
    {
        Q_OBJECT

        public:

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

        virtual ~MinimizationDialog();

        Size getMaxIterations() const;

        void setMaxIterations(Size n);
      
        Size getRefresh() const;
        
        void setRefresh(Size n);
      
        double getMaxGradient() const;
      
        void setMaxGradient(double max_gradient);
      
        double getEnergyDifference() const;
      
        void setEnergyDifference(double energy_difference);
        
        bool getUseStrangLBFGS() const;

        void setUseStrangLBFGS(bool use_LBFGS);

        bool getUseShiftedLVMM() const;

        void setUseShiftedLVMM(bool use_shifted);

        bool getUseConjugateGradient() const;
        
        void setUseConjugateGradient(bool use_CG);
        
        void setAmberDialog(AmberConfigurationDialog* amber_dialog);
        
        void setCharmmDialog(CharmmConfigurationDialog* charmm_dialog);
        
        void setMMFF94Dialog(MMFF94ConfigurationDialog* dialog);
    
        void selectForceField(Position nr);
        
        Position selectedForceField() const;
        
        public slots:

        virtual void accept();

        void advancedOptions();
        
        private:
        AmberConfigurationDialog* amber_dialog_;
        CharmmConfigurationDialog* charmm_dialog_;
        MMFF94ConfigurationDialog* mmff_dialog_;
    };
    
  } // namespace VIEW
} // namespace BALL

#endif

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