path: root/cad/src/simulation/ROSETTA/RosettaSimulationPopUpDialog.py

"""
RosettaSimulationPopUpDialog.py 
Qt Dialog for setting the arguments for a rosetta simulation

@author: Urmi
@version: $Id$
@copyright:2008 Nanorex, Inc. See LICENSE file for details.
"""

from PyQt4.Qt import SIGNAL, SLOT
from PyQt4.Qt import QSizePolicy
from PyQt4.QtGui import QDialog, QLineEdit, QPushButton, QLabel, QCheckBox
from PyQt4.QtGui import QHBoxLayout, QVBoxLayout, QApplication, QTextEdit
from PyQt4.QtGui import QSpinBox, QSpacerItem
import string
from utilities.icon_utilities import geticon, getpixmap

class RosettaSimulationPopUpDialog(QDialog):
    
    def __init__(self, parent = None):
        """
        Constructor for Rosetta simulation parameters dialog
        """
        self.parentWidget = parent
        super(RosettaSimulationPopUpDialog, self).__init__(parent)
        self.setWindowIcon(geticon('ui/border/Rosetta.png'))
        self.setWindowTitle("Rosetta Simulation Parameters")
        self._loadWidgets()
        self.connectSignals()
        self.show()
        return
    
    def _loadLogoWidget(self):
        """
        load logo widget
        """
        logoLayout = QHBoxLayout()
        self.imageLabel = QLabel()
        self.imageLabel.setPixmap(
                getpixmap("ui/images/Rosetta.png"))
        # Horizontal spacer
        hSpacer = QSpacerItem(1, 1, 
                              QSizePolicy.Expanding, 
                              QSizePolicy.Minimum)
        logoLayout.addItem(hSpacer)
        logoLayout.addWidget(self.imageLabel)
        logoLayout.addItem(hSpacer)
        return logoLayout
    
    def _loadNumSimWidget(self):
        """
        Load number of simulations widget
        """
        idLayout = QHBoxLayout()
        self.label = QLabel("Enter number of simulations:")
        self.numSimSpinBox = QSpinBox()
        self.numSimSpinBox.setMinimum(1)
        self.numSimSpinBox.setMaximum(999)
        idLayout.addWidget(self.label)
        idLayout.addWidget(self.numSimSpinBox)
        return idLayout
    
    def _loadParameterCheckBoxWidget(self):
        """
        load rosetta simulation parameters checkboxes 
        """
        idLayout1 = QVBoxLayout()
        self.ex1Checkbox = QCheckBox("Expand rotamer library for chi1 angle")
        self.ex1aroCheckbox = QCheckBox("Use large chi1 library for aromatic residues")
        self.ex2Checkbox = QCheckBox("Expand rotamer library for chi2 angle")
        self.ex2aroOnlyCheckbox = QCheckBox("Use large chi2 library only for aromatic residues")
        self.ex3Checkbox = QCheckBox("Expand rotamer library for chi3 angle")
        self.ex4Checkbox = QCheckBox("Expand rotamer library for chi4 angle")
        self.rotOptCheckbox = QCheckBox("Optimize one-body energy")
        self.tryBothHisTautomersCheckbox = QCheckBox("Try both histidine tautomers")
        self.softRepDesignCheckbox = QCheckBox("Use softer Lennard-Jones repulsive term")
        self.useElecRepCheckbox = QCheckBox("Use electrostatic repulsion")
        self.norepackDisulfCheckbox = QCheckBox("Don't re-pack disulphide bonds")
        
        idLayout1.addWidget(self.ex1Checkbox)
        idLayout1.addWidget(self.ex1aroCheckbox)
        idLayout1.addWidget(self.ex2Checkbox)
        idLayout1.addWidget(self.ex2aroOnlyCheckbox)
        idLayout1.addWidget(self.ex3Checkbox)
        idLayout1.addWidget(self.ex4Checkbox)
        idLayout1.addWidget(self.rotOptCheckbox)
        idLayout1.addWidget(self.tryBothHisTautomersCheckbox)
        idLayout1.addWidget(self.softRepDesignCheckbox)
        idLayout1.addWidget(self.useElecRepCheckbox)
        idLayout1.addWidget(self.norepackDisulfCheckbox)
        return idLayout1
    
    def _loadCommandLineOptionWidget(self):
        """
        Load command line options text edit
        """
        self.otherOptionsLabel = QLabel("Command line options:")
        self.otherCommandLineOptions = QTextEdit()
        self.otherCommandLineOptions.setFixedHeight(80)
        idLayout3 = QVBoxLayout()
        idLayout3.addWidget(self.otherOptionsLabel)
        idLayout3.addWidget(self.otherCommandLineOptions)
        return idLayout3
    
    def _loadButtonLayoutWidget(self):
        """
        Load OK/Cancel buttons
        """
        self.okButton = QPushButton("&OK")
        self.cancelButton = QPushButton("Cancel")
        buttonLayout = QHBoxLayout()
        buttonLayout.addStretch()
        buttonLayout.addWidget(self.okButton)
        buttonLayout.addWidget(self.cancelButton)
        return buttonLayout
    
    def _loadWidgets(self):
        """
        Load all the widgets for this dialog
        """
        layout = QVBoxLayout()  
        logoLayout = self._loadLogoWidget()
        idLayout = self._loadNumSimWidget()
        idLayout1 = self._loadParameterCheckBoxWidget()
        idLayout3 = self._loadCommandLineOptionWidget()
        buttonLayout = self._loadButtonLayoutWidget()
    
        layout.addLayout(logoLayout)
        layout.addLayout(idLayout)
        layout.addLayout(idLayout1)
        layout.addLayout(idLayout3)
        layout.addLayout(buttonLayout)
        self.setLayout(layout)
        
        return
    
    def connectSignals(self):
        """
        Signal slot connections for rosetta simulation parameters dialog
        """
        #signal slot connections for various parameter checkboxes
        self.connect(self.ex1Checkbox, SIGNAL("stateChanged(int)"), self.update_ex1)
        self.connect(self.ex1aroCheckbox, SIGNAL("stateChanged(int)"), self.update_ex1aro)
        self.connect(self.ex2Checkbox, SIGNAL("stateChanged(int)"), self.update_ex2)
        self.connect(self.ex2aroOnlyCheckbox, SIGNAL("stateChanged(int)"), self.update_ex2aro_only)
        self.connect(self.ex3Checkbox, SIGNAL("stateChanged(int)"), self.update_ex3)
        self.connect(self.ex4Checkbox, SIGNAL("stateChanged(int)"), self.update_ex4)
        self.connect(self.rotOptCheckbox, SIGNAL("stateChanged(int)"), self.update_rot_opt)
        self.connect(self.tryBothHisTautomersCheckbox, SIGNAL("stateChanged(int)"), self.update_try_both_his_tautomers)
        self.connect(self.softRepDesignCheckbox, SIGNAL("stateChanged(int)"), self.update_soft_rep_design)
        self.connect(self.useElecRepCheckbox, SIGNAL("stateChanged(int)"), self.update_use_elec_rep)
        self.connect(self.norepackDisulfCheckbox, SIGNAL("stateChanged(int)"), self.update_norepack_disulf)
        #signal slot connections for the push buttons
        self.connect(self.okButton, SIGNAL("clicked()"), self.getRosettaParameters)
        self.connect(self.cancelButton, SIGNAL("clicked()"), self, SLOT("reject()"))
        return
    
    def update_ex1(self, state):
        """
        Update the command text edit depending on the state of the update_ex1
        checkbox
        @param state:state of the update_ex1 checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.ex1Checkbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -ex1 '
        else:
            otherOptionsText = otherOptionsText.replace(' -ex1 ', '')
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_ex1aro(self, state):
        """
        Update the command text edit depending on the state of the update_ex1aro
        checkbox
        @param state:state of the update_ex1aro checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.ex1aroCheckbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -ex1aro '
        else:
            otherOptionsText = otherOptionsText.replace(' -ex1aro ', '')
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_ex2(self, state):
        """
        Update the command text edit depending on the state of the update_ex2
        checkbox
        @param state:state of the update_ex2 checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.ex2Checkbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -ex2 '
        else:
            otherOptionsText = otherOptionsText.replace(' -ex2 ', '')
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_ex2aro_only(self, state):
        """
        Update the command text edit depending on the state of the update_ex2aro_only
        checkbox
        @param state:state of the update_ex2aro_only checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.ex2aroOnlyCheckbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -ex2aro_only '
        else:
            otherOptionsText = otherOptionsText.replace(' -ex2aro_only ', '')    
            
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_ex3(self, state):
        """
        Update the command text edit depending on the state of the update_ex3
        checkbox
        @param state:state of the update_ex3 checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.ex3Checkbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -ex3 '
        else:
            otherOptionsText = otherOptionsText.replace(' -ex3 ', '')
        
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_ex4(self, state):
        """
        Update the command text edit depending on the state of the update_ex4
        checkbox
        @param state:state of the update_ex4 checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.ex4Checkbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -ex4 '
        else:
            otherOptionsText = otherOptionsText.replace(' -ex4 ', '')
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_rot_opt(self, state):
        """
        Update the command text edit depending on the state of the update_rot_opt
        checkbox
        @param state:state of the update_rot_opt checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.rotOptCheckbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -rot_opt '
        else:
            otherOptionsText = otherOptionsText.replace(' -rot_opt ', '')
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_try_both_his_tautomers(self, state):
        """
        Update the command text edit depending on the state of the update_try_both_his_tautomers
        checkbox
        @param state:state of the update_try_both_his_tautomers checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.tryBothHisTautomersCheckbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -try_both_his_tautomers '
        else:
            otherOptionsText = otherOptionsText.replace(' -try_both_his_tautomers ', '')
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_soft_rep_design(self, state):
        """
        Update the command text edit depending on the state of the update_soft_rep_design
        checkbox
        @param state:state of the update_soft_rep_design checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.softRepDesignCheckbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -soft_rep_design '
        else:
            otherOptionsText = otherOptionsText.replace(' -soft_rep_design ', '')
        self.otherCommandLineOptions.setText(otherOptionsText)    
        return
    
    def update_use_elec_rep(self, state):
        """
        Update the command text edit depending on the state of the update_use_elec_rep
        checkbox
        @param state:state of the update_use_elec_rep checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.useElecRepCheckbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -use_electrostatic_repulsion '
        else:
            otherOptionsText = otherOptionsText.replace(' -use_electrostatic_repulsion ', '')    
        self.otherCommandLineOptions.setText(otherOptionsText)        
        return
    
    def update_norepack_disulf(self, state):
        """
        Update the command text edit depending on the state of the update_no_repack
        checkbox
        @param state:state of the update_no_repack checkbox
        @type state: int
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        if self.norepackDisulfCheckbox.isChecked() == True:
            otherOptionsText = otherOptionsText + ' -norepack_disulf '
        else:
            otherOptionsText = otherOptionsText.replace(' -norepack_disulf ', '')      
        self.otherCommandLineOptions.setText(otherOptionsText)        
        return
    
    def getRosettaParameters(self):
        """
        Get all the parameters from the Rosetta pop up dialog
        """
        otherOptionsText = str(self.otherCommandLineOptions.toPlainText())
        numSim = self.numSimSpinBox.value()
        self.parentWidget.setRosettaParameters(numSim, otherOptionsText)                                        
        self.close()
        self.emit(SIGNAL("editingFinished()"))
        return