# Form implementation generated from reading ui file '/Users/eltanawy/builds/2022-4/source/mmshare/python/modules/schrodinger/application/desmond/desmond_advanced_tab.ui'
#
# Created by: PyQt6 UI code generator 6.3.1
#
# WARNING: Any manual changes made to this file will be lost when pyuic6 is
# run again. Do not edit this file unless you know what you are doing.
from PyQt6 import QtCore, QtGui, QtWidgets
[docs]class Ui_Dialog(object):
[docs] def setupUi(self, Dialog):
Dialog.setObjectName("Dialog")
Dialog.resize(683, 564)
self.horizontalLayout_5 = QtWidgets.QHBoxLayout(Dialog)
self.horizontalLayout_5.setObjectName("horizontalLayout_5")
self.verticalLayout_2 = QtWidgets.QVBoxLayout()
self.verticalLayout_2.setObjectName("verticalLayout_2")
self.tab_notebook_widget = QtWidgets.QTabWidget(Dialog)
self.tab_notebook_widget.setObjectName("tab_notebook_widget")
self.integration_tab = QtWidgets.QWidget()
self.integration_tab.setObjectName("integration_tab")
self.verticalLayout_25 = QtWidgets.QVBoxLayout(self.integration_tab)
self.verticalLayout_25.setObjectName("verticalLayout_25")
self.groupBox_9 = QtWidgets.QGroupBox(self.integration_tab)
self.groupBox_9.setObjectName("groupBox_9")
self.verticalLayout_26 = QtWidgets.QVBoxLayout(self.groupBox_9)
self.verticalLayout_26.setObjectName("verticalLayout_26")
self.horizontalLayout_3 = QtWidgets.QHBoxLayout()
self.horizontalLayout_3.setObjectName("horizontalLayout_3")
self.label_28 = QtWidgets.QLabel(self.groupBox_9)
self.label_28.setObjectName("label_28")
self.horizontalLayout_3.addWidget(self.label_28)
self.respa_bond_ef = QtWidgets.QLineEdit(self.groupBox_9)
self.respa_bond_ef.setObjectName("respa_bond_ef")
self.horizontalLayout_3.addWidget(self.respa_bond_ef)
self.label_29 = QtWidgets.QLabel(self.groupBox_9)
self.label_29.setObjectName("label_29")
self.horizontalLayout_3.addWidget(self.label_29)
self.respa_near_spinbox = QtWidgets.QDoubleSpinBox(self.groupBox_9)
self.respa_near_spinbox.setMinimum(2.0)
self.respa_near_spinbox.setSingleStep(2.0)
self.respa_near_spinbox.setObjectName("respa_near_spinbox")
self.horizontalLayout_3.addWidget(self.respa_near_spinbox)
self.label_30 = QtWidgets.QLabel(self.groupBox_9)
self.label_30.setObjectName("label_30")
self.horizontalLayout_3.addWidget(self.label_30)
self.respa_far_spinbox = QtWidgets.QDoubleSpinBox(self.groupBox_9)
self.respa_far_spinbox.setMinimum(6.0)
self.respa_far_spinbox.setSingleStep(2.0)
self.respa_far_spinbox.setObjectName("respa_far_spinbox")
self.horizontalLayout_3.addWidget(self.respa_far_spinbox)
spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_3.addItem(spacerItem)
self.verticalLayout_26.addLayout(self.horizontalLayout_3)
spacerItem1 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Policy.Minimum, QtWidgets.QSizePolicy.Policy.Expanding)
self.verticalLayout_26.addItem(spacerItem1)
self.verticalLayout_25.addWidget(self.groupBox_9)
self.tab_notebook_widget.addTab(self.integration_tab, "")
self.ensemble_tab = QtWidgets.QWidget()
self.ensemble_tab.setObjectName("ensemble_tab")
self.verticalLayout_29 = QtWidgets.QVBoxLayout(self.ensemble_tab)
self.verticalLayout_29.setObjectName("verticalLayout_29")
self.groupBox_12 = QtWidgets.QGroupBox(self.ensemble_tab)
self.groupBox_12.setObjectName("groupBox_12")
self.verticalLayout_30 = QtWidgets.QVBoxLayout(self.groupBox_12)
self.verticalLayout_30.setObjectName("verticalLayout_30")
self.horizontalLayout_30 = QtWidgets.QHBoxLayout()
self.horizontalLayout_30.setObjectName("horizontalLayout_30")
self.label_35 = QtWidgets.QLabel(self.groupBox_12)
self.label_35.setObjectName("label_35")
self.horizontalLayout_30.addWidget(self.label_35)
self.thermo_method_menu = QtWidgets.QComboBox(self.groupBox_12)
self.thermo_method_menu.setObjectName("thermo_method_menu")
self.thermo_method_menu.addItem("")
self.thermo_method_menu.addItem("")
self.thermo_method_menu.addItem("")
self.thermo_method_menu.addItem("")
self.horizontalLayout_30.addWidget(self.thermo_method_menu)
spacerItem2 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_30.addItem(spacerItem2)
self.verticalLayout_30.addLayout(self.horizontalLayout_30)
self.horizontalLayout_31 = QtWidgets.QHBoxLayout()
self.horizontalLayout_31.setObjectName("horizontalLayout_31")
self.label_36 = QtWidgets.QLabel(self.groupBox_12)
self.label_36.setObjectName("label_36")
self.horizontalLayout_31.addWidget(self.label_36)
self.therm_tau_ef = QtWidgets.QLineEdit(self.groupBox_12)
self.therm_tau_ef.setObjectName("therm_tau_ef")
self.horizontalLayout_31.addWidget(self.therm_tau_ef)
spacerItem3 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_31.addItem(spacerItem3)
spacerItem4 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_31.addItem(spacerItem4)
self.verticalLayout_30.addLayout(self.horizontalLayout_31)
self.horizontalLayout_32 = QtWidgets.QHBoxLayout()
self.horizontalLayout_32.setObjectName("horizontalLayout_32")
self.ngroups_label = QtWidgets.QLabel(self.groupBox_12)
self.ngroups_label.setObjectName("ngroups_label")
self.horizontalLayout_32.addWidget(self.ngroups_label)
self.ngroups_spinbox = QtWidgets.QSpinBox(self.groupBox_12)
self.ngroups_spinbox.setMinimum(1)
self.ngroups_spinbox.setMaximum(8)
self.ngroups_spinbox.setObjectName("ngroups_spinbox")
self.horizontalLayout_32.addWidget(self.ngroups_spinbox)
spacerItem5 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_32.addItem(spacerItem5)
self.verticalLayout_30.addLayout(self.horizontalLayout_32)
self.horizontalLayout_33 = QtWidgets.QHBoxLayout()
self.horizontalLayout_33.setObjectName("horizontalLayout_33")
self.temp_view = QtWidgets.QTableView(self.groupBox_12)
self.temp_view.setObjectName("temp_view")
self.horizontalLayout_33.addWidget(self.temp_view)
self.verticalLayout_30.addLayout(self.horizontalLayout_33)
spacerItem6 = QtWidgets.QSpacerItem(20, 0, QtWidgets.QSizePolicy.Policy.Minimum, QtWidgets.QSizePolicy.Policy.Expanding)
self.verticalLayout_30.addItem(spacerItem6)
self.verticalLayout_30.setStretch(3, 1)
self.verticalLayout_29.addWidget(self.groupBox_12)
self.groupBox_13 = QtWidgets.QGroupBox(self.ensemble_tab)
self.groupBox_13.setObjectName("groupBox_13")
self.verticalLayout_31 = QtWidgets.QVBoxLayout(self.groupBox_13)
self.verticalLayout_31.setObjectName("verticalLayout_31")
self.horizontalLayout_34 = QtWidgets.QHBoxLayout()
self.horizontalLayout_34.setObjectName("horizontalLayout_34")
self.baro_style_label = QtWidgets.QLabel(self.groupBox_13)
self.baro_style_label.setObjectName("baro_style_label")
self.horizontalLayout_34.addWidget(self.baro_style_label)
self.baro_method_menu = QtWidgets.QComboBox(self.groupBox_13)
self.baro_method_menu.setObjectName("baro_method_menu")
self.baro_method_menu.addItem("")
self.baro_method_menu.addItem("")
self.baro_method_menu.addItem("")
self.horizontalLayout_34.addWidget(self.baro_method_menu)
spacerItem7 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_34.addItem(spacerItem7)
self.verticalLayout_31.addLayout(self.horizontalLayout_34)
self.horizontalLayout_35 = QtWidgets.QHBoxLayout()
self.horizontalLayout_35.setObjectName("horizontalLayout_35")
self.label_39 = QtWidgets.QLabel(self.groupBox_13)
self.label_39.setObjectName("label_39")
self.horizontalLayout_35.addWidget(self.label_39)
self.baro_tau_ef = QtWidgets.QLineEdit(self.groupBox_13)
self.baro_tau_ef.setObjectName("baro_tau_ef")
self.horizontalLayout_35.addWidget(self.baro_tau_ef)
self.label_40 = QtWidgets.QLabel(self.groupBox_13)
self.label_40.setObjectName("label_40")
self.horizontalLayout_35.addWidget(self.label_40)
self.baro_style_menu = QtWidgets.QComboBox(self.groupBox_13)
self.baro_style_menu.setObjectName("baro_style_menu")
self.baro_style_menu.addItem("")
self.baro_style_menu.addItem("")
self.baro_style_menu.addItem("")
self.baro_style_menu.addItem("")
self.horizontalLayout_35.addWidget(self.baro_style_menu)
spacerItem8 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_35.addItem(spacerItem8)
self.verticalLayout_31.addLayout(self.horizontalLayout_35)
self.verticalLayout_29.addWidget(self.groupBox_13)
self.tab_notebook_widget.addTab(self.ensemble_tab, "")
self.interaction_tab = QtWidgets.QWidget()
self.interaction_tab.setObjectName("interaction_tab")
self.verticalLayout_32 = QtWidgets.QVBoxLayout(self.interaction_tab)
self.verticalLayout_32.setObjectName("verticalLayout_32")
self.groupBox_14 = QtWidgets.QGroupBox(self.interaction_tab)
self.groupBox_14.setObjectName("groupBox_14")
self.verticalLayout_33 = QtWidgets.QVBoxLayout(self.groupBox_14)
self.verticalLayout_33.setObjectName("verticalLayout_33")
self.horizontalLayout_36 = QtWidgets.QHBoxLayout()
self.horizontalLayout_36.setObjectName("horizontalLayout_36")
self.label_41 = QtWidgets.QLabel(self.groupBox_14)
self.label_41.setObjectName("label_41")
self.horizontalLayout_36.addWidget(self.label_41)
self.near_method_menu = QtWidgets.QComboBox(self.groupBox_14)
self.near_method_menu.setObjectName("near_method_menu")
self.near_method_menu.addItem("")
self.near_method_menu.addItem("")
self.near_method_menu.addItem("")
self.near_method_menu.addItem("")
self.horizontalLayout_36.addWidget(self.near_method_menu)
spacerItem9 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_36.addItem(spacerItem9)
self.verticalLayout_33.addLayout(self.horizontalLayout_36)
self.horizontalLayout_37 = QtWidgets.QHBoxLayout()
self.horizontalLayout_37.setObjectName("horizontalLayout_37")
self.coul_cutoff_label = QtWidgets.QLabel(self.groupBox_14)
self.coul_cutoff_label.setObjectName("coul_cutoff_label")
self.horizontalLayout_37.addWidget(self.coul_cutoff_label)
self.coul_cutoff_ef = QtWidgets.QLineEdit(self.groupBox_14)
self.coul_cutoff_ef.setObjectName("coul_cutoff_ef")
self.horizontalLayout_37.addWidget(self.coul_cutoff_ef)
spacerItem10 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_37.addItem(spacerItem10)
spacerItem11 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_37.addItem(spacerItem11)
self.verticalLayout_33.addLayout(self.horizontalLayout_37)
self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
self.horizontalLayout_2.setObjectName("horizontalLayout_2")
self.tapering_label_1 = QtWidgets.QLabel(self.groupBox_14)
self.tapering_label_1.setObjectName("tapering_label_1")
self.horizontalLayout_2.addWidget(self.tapering_label_1)
self.tapering_label_2 = QtWidgets.QLabel(self.groupBox_14)
self.tapering_label_2.setObjectName("tapering_label_2")
self.horizontalLayout_2.addWidget(self.tapering_label_2)
self.tapering_from_ef = QtWidgets.QLineEdit(self.groupBox_14)
self.tapering_from_ef.setObjectName("tapering_from_ef")
self.horizontalLayout_2.addWidget(self.tapering_from_ef)
self.tapering_label_3 = QtWidgets.QLabel(self.groupBox_14)
self.tapering_label_3.setObjectName("tapering_label_3")
self.horizontalLayout_2.addWidget(self.tapering_label_3)
self.tapering_to_ef = QtWidgets.QLineEdit(self.groupBox_14)
self.tapering_to_ef.setObjectName("tapering_to_ef")
self.horizontalLayout_2.addWidget(self.tapering_to_ef)
spacerItem12 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_2.addItem(spacerItem12)
self.verticalLayout_33.addLayout(self.horizontalLayout_2)
spacerItem13 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Policy.Minimum, QtWidgets.QSizePolicy.Policy.Expanding)
self.verticalLayout_33.addItem(spacerItem13)
self.verticalLayout_32.addWidget(self.groupBox_14)
self.tab_notebook_widget.addTab(self.interaction_tab, "")
self.restraints_tab = QtWidgets.QWidget()
self.restraints_tab.setObjectName("restraints_tab")
self.verticalLayout_34 = QtWidgets.QVBoxLayout(self.restraints_tab)
self.verticalLayout_34.setObjectName("verticalLayout_34")
self.groupBox_15 = QtWidgets.QGroupBox(self.restraints_tab)
self.groupBox_15.setObjectName("groupBox_15")
self.verticalLayout_35 = QtWidgets.QVBoxLayout(self.groupBox_15)
self.verticalLayout_35.setObjectName("verticalLayout_35")
self.horizontalLayout_40 = QtWidgets.QHBoxLayout()
self.horizontalLayout_40.setObjectName("horizontalLayout_40")
self.posres_view = QtWidgets.QTableView(self.groupBox_15)
self.posres_view.setObjectName("posres_view")
self.horizontalLayout_40.addWidget(self.posres_view)
self.verticalLayout_36 = QtWidgets.QVBoxLayout()
self.verticalLayout_36.setObjectName("verticalLayout_36")
self.verticalLayout_37 = QtWidgets.QVBoxLayout()
self.verticalLayout_37.setObjectName("verticalLayout_37")
self.verticalLayout_38 = QtWidgets.QVBoxLayout()
self.verticalLayout_38.setContentsMargins(-1, 10, -1, -1)
self.verticalLayout_38.setObjectName("verticalLayout_38")
self.btn_select = QtWidgets.QPushButton(self.groupBox_15)
self.btn_select.setEnabled(False)
self.btn_select.setObjectName("btn_select")
self.verticalLayout_38.addWidget(self.btn_select)
self.btn_add = QtWidgets.QPushButton(self.groupBox_15)
self.btn_add.setObjectName("btn_add")
self.verticalLayout_38.addWidget(self.btn_add)
self.btn_delete = QtWidgets.QPushButton(self.groupBox_15)
self.btn_delete.setEnabled(False)
self.btn_delete.setObjectName("btn_delete")
self.verticalLayout_38.addWidget(self.btn_delete)
spacerItem14 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Policy.Minimum, QtWidgets.QSizePolicy.Policy.Expanding)
self.verticalLayout_38.addItem(spacerItem14)
self.verticalLayout_37.addLayout(self.verticalLayout_38)
self.btn_reset = QtWidgets.QPushButton(self.groupBox_15)
self.btn_reset.setEnabled(False)
self.btn_reset.setObjectName("btn_reset")
self.verticalLayout_37.addWidget(self.btn_reset)
self.verticalLayout_36.addLayout(self.verticalLayout_37)
self.horizontalLayout_40.addLayout(self.verticalLayout_36)
self.verticalLayout_35.addLayout(self.horizontalLayout_40)
self.cpt_info = QtWidgets.QLabel(self.groupBox_15)
self.cpt_info.setEnabled(True)
font = QtGui.QFont()
font.setPointSize(9)
font.setBold(True)
font.setWeight(75)
self.cpt_info.setFont(font)
self.cpt_info.setWordWrap(True)
self.cpt_info.setObjectName("cpt_info")
self.verticalLayout_35.addWidget(self.cpt_info)
self.verticalLayout_34.addWidget(self.groupBox_15)
self.tab_notebook_widget.addTab(self.restraints_tab, "")
self.output_tab = QtWidgets.QWidget()
self.output_tab.setObjectName("output_tab")
self.layoutWidget = QtWidgets.QWidget(self.output_tab)
self.layoutWidget.setGeometry(QtCore.QRect(20, 13, 631, 401))
self.layoutWidget.setObjectName("layoutWidget")
self.verticalLayout_5 = QtWidgets.QVBoxLayout(self.layoutWidget)
self.verticalLayout_5.setContentsMargins(0, 0, 0, 0)
self.verticalLayout_5.setObjectName("verticalLayout_5")
self.horizontalLayout_41 = QtWidgets.QHBoxLayout()
self.horizontalLayout_41.setObjectName("horizontalLayout_41")
self.label_45 = QtWidgets.QLabel(self.layoutWidget)
self.label_45.setObjectName("label_45")
self.horizontalLayout_41.addWidget(self.label_45)
self.energy_file_ef = QtWidgets.QLineEdit(self.layoutWidget)
self.energy_file_ef.setMinimumSize(QtCore.QSize(275, 0))
self.energy_file_ef.setObjectName("energy_file_ef")
self.horizontalLayout_41.addWidget(self.energy_file_ef)
spacerItem15 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_41.addItem(spacerItem15)
self.verticalLayout_5.addLayout(self.horizontalLayout_41)
self.horizontalLayout_42 = QtWidgets.QHBoxLayout()
self.horizontalLayout_42.setObjectName("horizontalLayout_42")
self.label_46 = QtWidgets.QLabel(self.layoutWidget)
self.label_46.setObjectName("label_46")
self.horizontalLayout_42.addWidget(self.label_46)
self.energy_start_ef = QtWidgets.QLineEdit(self.layoutWidget)
self.energy_start_ef.setObjectName("energy_start_ef")
self.horizontalLayout_42.addWidget(self.energy_start_ef)
spacerItem16 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_42.addItem(spacerItem16)
spacerItem17 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_42.addItem(spacerItem17)
self.verticalLayout_5.addLayout(self.horizontalLayout_42)
self.line_3 = QtWidgets.QFrame(self.layoutWidget)
self.line_3.setFrameShape(QtWidgets.QFrame.Shape.HLine)
self.line_3.setFrameShadow(QtWidgets.QFrame.Shadow.Sunken)
self.line_3.setObjectName("line_3")
self.verticalLayout_5.addWidget(self.line_3)
self.horizontalLayout_43 = QtWidgets.QHBoxLayout()
self.horizontalLayout_43.setObjectName("horizontalLayout_43")
self.label_47 = QtWidgets.QLabel(self.layoutWidget)
self.label_47.setObjectName("label_47")
self.horizontalLayout_43.addWidget(self.label_47)
self.traj_name_ef = QtWidgets.QLineEdit(self.layoutWidget)
self.traj_name_ef.setMinimumSize(QtCore.QSize(275, 0))
self.traj_name_ef.setObjectName("traj_name_ef")
self.horizontalLayout_43.addWidget(self.traj_name_ef)
spacerItem18 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_43.addItem(spacerItem18)
self.verticalLayout_5.addLayout(self.horizontalLayout_43)
self.horizontalLayout_44 = QtWidgets.QHBoxLayout()
self.horizontalLayout_44.setObjectName("horizontalLayout_44")
self.label_48 = QtWidgets.QLabel(self.layoutWidget)
self.label_48.setObjectName("label_48")
self.horizontalLayout_44.addWidget(self.label_48)
self.traj_start_ef = QtWidgets.QLineEdit(self.layoutWidget)
self.traj_start_ef.setObjectName("traj_start_ef")
self.horizontalLayout_44.addWidget(self.traj_start_ef)
spacerItem19 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_44.addItem(spacerItem19)
spacerItem20 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_44.addItem(spacerItem20)
self.verticalLayout_5.addLayout(self.horizontalLayout_44)
self.horizontalLayout_45 = QtWidgets.QHBoxLayout()
self.horizontalLayout_45.setObjectName("horizontalLayout_45")
self.traj_vel_box = QtWidgets.QCheckBox(self.layoutWidget)
self.traj_vel_box.setChecked(True)
self.traj_vel_box.setObjectName("traj_vel_box")
self.horizontalLayout_45.addWidget(self.traj_vel_box)
self.verticalLayout_5.addLayout(self.horizontalLayout_45)
self.horizontalLayout_6 = QtWidgets.QHBoxLayout()
self.horizontalLayout_6.setObjectName("horizontalLayout_6")
self.label_53 = QtWidgets.QLabel(self.layoutWidget)
self.label_53.setObjectName("label_53")
self.horizontalLayout_6.addWidget(self.label_53)
self.traj_center_asl_fe = QtWidgets.QLineEdit(self.layoutWidget)
self.traj_center_asl_fe.setMinimumSize(QtCore.QSize(275, 0))
self.traj_center_asl_fe.setText("")
self.traj_center_asl_fe.setObjectName("traj_center_asl_fe")
self.horizontalLayout_6.addWidget(self.traj_center_asl_fe)
self.traj_center_asl_btn = QtWidgets.QPushButton(self.layoutWidget)
self.traj_center_asl_btn.setObjectName("traj_center_asl_btn")
self.horizontalLayout_6.addWidget(self.traj_center_asl_btn)
spacerItem21 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_6.addItem(spacerItem21)
self.verticalLayout_5.addLayout(self.horizontalLayout_6)
self.horizontalLayout_46 = QtWidgets.QHBoxLayout()
self.horizontalLayout_46.setObjectName("horizontalLayout_46")
self.traj_glue_box = QtWidgets.QCheckBox(self.layoutWidget)
self.traj_glue_box.setChecked(True)
self.traj_glue_box.setObjectName("traj_glue_box")
self.horizontalLayout_46.addWidget(self.traj_glue_box)
self.verticalLayout_5.addLayout(self.horizontalLayout_46)
self.horizontalLayout_47 = QtWidgets.QHBoxLayout()
self.horizontalLayout_47.setObjectName("horizontalLayout_47")
self.label_49 = QtWidgets.QLabel(self.layoutWidget)
font = QtGui.QFont()
font.setPointSize(9)
font.setBold(True)
font.setWeight(75)
self.label_49.setFont(font)
self.label_49.setObjectName("label_49")
self.horizontalLayout_47.addWidget(self.label_49)
self.verticalLayout_5.addLayout(self.horizontalLayout_47)
self.line_4 = QtWidgets.QFrame(self.layoutWidget)
self.line_4.setFrameShape(QtWidgets.QFrame.Shape.HLine)
self.line_4.setFrameShadow(QtWidgets.QFrame.Shadow.Sunken)
self.line_4.setObjectName("line_4")
self.verticalLayout_5.addWidget(self.line_4)
self.horizontalLayout_48 = QtWidgets.QHBoxLayout()
self.horizontalLayout_48.setObjectName("horizontalLayout_48")
self.label_50 = QtWidgets.QLabel(self.layoutWidget)
self.label_50.setObjectName("label_50")
self.horizontalLayout_48.addWidget(self.label_50)
self.checkpt_file_ef = QtWidgets.QLineEdit(self.layoutWidget)
self.checkpt_file_ef.setObjectName("checkpt_file_ef")
self.horizontalLayout_48.addWidget(self.checkpt_file_ef)
spacerItem22 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_48.addItem(spacerItem22)
spacerItem23 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_48.addItem(spacerItem23)
self.verticalLayout_5.addLayout(self.horizontalLayout_48)
self.horizontalLayout_49 = QtWidgets.QHBoxLayout()
self.horizontalLayout_49.setObjectName("horizontalLayout_49")
self.label_51 = QtWidgets.QLabel(self.layoutWidget)
self.label_51.setObjectName("label_51")
self.horizontalLayout_49.addWidget(self.label_51)
self.checkpt_start_ef = QtWidgets.QLineEdit(self.layoutWidget)
self.checkpt_start_ef.setObjectName("checkpt_start_ef")
self.horizontalLayout_49.addWidget(self.checkpt_start_ef)
self.label_52 = QtWidgets.QLabel(self.layoutWidget)
self.label_52.setObjectName("label_52")
self.horizontalLayout_49.addWidget(self.label_52)
self.checkpt_inter_ef = QtWidgets.QLineEdit(self.layoutWidget)
self.checkpt_inter_ef.setObjectName("checkpt_inter_ef")
self.horizontalLayout_49.addWidget(self.checkpt_inter_ef)
spacerItem24 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_49.addItem(spacerItem24)
self.verticalLayout_5.addLayout(self.horizontalLayout_49)
spacerItem25 = QtWidgets.QSpacerItem(20, 48, QtWidgets.QSizePolicy.Policy.Minimum, QtWidgets.QSizePolicy.Policy.Expanding)
self.verticalLayout_5.addItem(spacerItem25)
self.tab_notebook_widget.addTab(self.output_tab, "")
self.misc_tab = QtWidgets.QWidget()
self.misc_tab.setObjectName("misc_tab")
self.verticalLayout_41 = QtWidgets.QVBoxLayout(self.misc_tab)
self.verticalLayout_41.setObjectName("verticalLayout_41")
self.randvel_frame = QtWidgets.QFrame(self.misc_tab)
self.randvel_frame.setFrameShape(QtWidgets.QFrame.Shape.NoFrame)
self.randvel_frame.setFrameShadow(QtWidgets.QFrame.Shadow.Raised)
self.randvel_frame.setObjectName("randvel_frame")
self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.randvel_frame)
self.verticalLayout_3.setObjectName("verticalLayout_3")
self.horizontalLayout_4 = QtWidgets.QHBoxLayout()
self.horizontalLayout_4.setObjectName("horizontalLayout_4")
self.seed_label = QtWidgets.QLabel(self.randvel_frame)
self.seed_label.setObjectName("seed_label")
self.horizontalLayout_4.addWidget(self.seed_label)
self.rand_seed_rb = QtWidgets.QRadioButton(self.randvel_frame)
self.rand_seed_rb.setObjectName("rand_seed_rb")
self.seed_button_group = QtWidgets.QButtonGroup(Dialog)
self.seed_button_group.setObjectName("seed_button_group")
self.seed_button_group.addButton(self.rand_seed_rb)
self.horizontalLayout_4.addWidget(self.rand_seed_rb)
self.custom_seed_rb = QtWidgets.QRadioButton(self.randvel_frame)
self.custom_seed_rb.setChecked(True)
self.custom_seed_rb.setObjectName("custom_seed_rb")
self.seed_button_group.addButton(self.custom_seed_rb)
self.horizontalLayout_4.addWidget(self.custom_seed_rb)
self.custom_seed_sb = QtWidgets.QSpinBox(self.randvel_frame)
self.custom_seed_sb.setBaseSize(QtCore.QSize(100, 0))
self.custom_seed_sb.setButtonSymbols(QtWidgets.QAbstractSpinBox.ButtonSymbols.NoButtons)
self.custom_seed_sb.setMinimum(1)
self.custom_seed_sb.setMaximum(9999999)
self.custom_seed_sb.setProperty("value", 2007)
self.custom_seed_sb.setObjectName("custom_seed_sb")
self.horizontalLayout_4.addWidget(self.custom_seed_sb)
spacerItem26 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_4.addItem(spacerItem26)
self.verticalLayout_3.addLayout(self.horizontalLayout_4)
self.rand_gb = QtWidgets.QGroupBox(self.randvel_frame)
self.rand_gb.setCheckable(True)
self.rand_gb.setObjectName("rand_gb")
self.verticalLayout = QtWidgets.QVBoxLayout(self.rand_gb)
self.verticalLayout.setObjectName("verticalLayout")
self.horizontalLayout_51 = QtWidgets.QHBoxLayout()
self.horizontalLayout_51.setContentsMargins(0, -1, -1, -1)
self.horizontalLayout_51.setObjectName("horizontalLayout_51")
self.start_time_label = QtWidgets.QLabel(self.rand_gb)
self.start_time_label.setObjectName("start_time_label")
self.horizontalLayout_51.addWidget(self.start_time_label)
self.first_ef = QtWidgets.QLineEdit(self.rand_gb)
self.first_ef.setObjectName("first_ef")
self.horizontalLayout_51.addWidget(self.first_ef)
self.interval_label = QtWidgets.QLabel(self.rand_gb)
self.interval_label.setObjectName("interval_label")
self.horizontalLayout_51.addWidget(self.interval_label)
self.interval_ef = QtWidgets.QLineEdit(self.rand_gb)
self.interval_ef.setObjectName("interval_ef")
self.horizontalLayout_51.addWidget(self.interval_ef)
spacerItem27 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout_51.addItem(spacerItem27)
self.verticalLayout.addLayout(self.horizontalLayout_51)
self.verticalLayout_3.addWidget(self.rand_gb)
self.verticalLayout_41.addWidget(self.randvel_frame)
self.outer_frame = QtWidgets.QFrame(self.misc_tab)
font = QtGui.QFont()
font.setKerning(True)
self.outer_frame.setFont(font)
self.outer_frame.setObjectName("outer_frame")
self.verticalLayout_4 = QtWidgets.QVBoxLayout(self.outer_frame)
self.verticalLayout_4.setObjectName("verticalLayout_4")
self.atom_group_box = QtWidgets.QGroupBox(self.outer_frame)
self.atom_group_box.setObjectName("atom_group_box")
self.verticalLayout_42 = QtWidgets.QVBoxLayout(self.atom_group_box)
self.verticalLayout_42.setObjectName("verticalLayout_42")
self.horizontalLayout_52 = QtWidgets.QHBoxLayout()
self.horizontalLayout_52.setObjectName("horizontalLayout_52")
self.atomgroup_view = QtWidgets.QTableView(self.atom_group_box)
self.atomgroup_view.setObjectName("atomgroup_view")
self.horizontalLayout_52.addWidget(self.atomgroup_view)
self.verticalLayout_43 = QtWidgets.QVBoxLayout()
self.verticalLayout_43.setObjectName("verticalLayout_43")
self.verticalLayout_44 = QtWidgets.QVBoxLayout()
self.verticalLayout_44.setObjectName("verticalLayout_44")
self.verticalLayout_45 = QtWidgets.QVBoxLayout()
self.verticalLayout_45.setContentsMargins(-1, 10, -1, -1)
self.verticalLayout_45.setObjectName("verticalLayout_45")
self.btn_select_2 = QtWidgets.QPushButton(self.atom_group_box)
self.btn_select_2.setEnabled(False)
self.btn_select_2.setObjectName("btn_select_2")
self.verticalLayout_45.addWidget(self.btn_select_2)
self.btn_add_2 = QtWidgets.QPushButton(self.atom_group_box)
self.btn_add_2.setObjectName("btn_add_2")
self.verticalLayout_45.addWidget(self.btn_add_2)
self.btn_delete_2 = QtWidgets.QPushButton(self.atom_group_box)
self.btn_delete_2.setEnabled(False)
self.btn_delete_2.setObjectName("btn_delete_2")
self.verticalLayout_45.addWidget(self.btn_delete_2)
spacerItem28 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Policy.Minimum, QtWidgets.QSizePolicy.Policy.Expanding)
self.verticalLayout_45.addItem(spacerItem28)
self.verticalLayout_44.addLayout(self.verticalLayout_45)
self.btn_reset_2 = QtWidgets.QPushButton(self.atom_group_box)
self.btn_reset_2.setEnabled(False)
self.btn_reset_2.setObjectName("btn_reset_2")
self.verticalLayout_44.addWidget(self.btn_reset_2)
self.verticalLayout_43.addLayout(self.verticalLayout_44)
self.horizontalLayout_52.addLayout(self.verticalLayout_43)
self.verticalLayout_42.addLayout(self.horizontalLayout_52)
self.cpt_info_misc = QtWidgets.QLabel(self.atom_group_box)
font = QtGui.QFont()
font.setPointSize(9)
font.setBold(True)
font.setWeight(75)
self.cpt_info_misc.setFont(font)
self.cpt_info_misc.setWordWrap(True)
self.cpt_info_misc.setObjectName("cpt_info_misc")
self.verticalLayout_42.addWidget(self.cpt_info_misc)
self.verticalLayout_4.addWidget(self.atom_group_box)
self.verticalLayout_41.addWidget(self.outer_frame)
self.tab_notebook_widget.addTab(self.misc_tab, "")
self.verticalLayout_2.addWidget(self.tab_notebook_widget)
self.horizontalLayout = QtWidgets.QHBoxLayout()
self.horizontalLayout.setObjectName("horizontalLayout")
spacerItem29 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Policy.Expanding, QtWidgets.QSizePolicy.Policy.Minimum)
self.horizontalLayout.addItem(spacerItem29)
self.cancel_push_button = QtWidgets.QPushButton(Dialog)
self.cancel_push_button.setObjectName("cancel_push_button")
self.horizontalLayout.addWidget(self.cancel_push_button)
self.apply_push_button = QtWidgets.QPushButton(Dialog)
self.apply_push_button.setObjectName("apply_push_button")
self.horizontalLayout.addWidget(self.apply_push_button)
self.ok_push_button = QtWidgets.QPushButton(Dialog)
self.ok_push_button.setObjectName("ok_push_button")
self.horizontalLayout.addWidget(self.ok_push_button)
self.help_push_button = QtWidgets.QPushButton(Dialog)
self.help_push_button.setObjectName("help_push_button")
self.horizontalLayout.addWidget(self.help_push_button)
self.verticalLayout_2.addLayout(self.horizontalLayout)
self.horizontalLayout_5.addLayout(self.verticalLayout_2)
self.retranslateUi(Dialog)
self.tab_notebook_widget.setCurrentIndex(1)
QtCore.QMetaObject.connectSlotsByName(Dialog)
[docs] def retranslateUi(self, Dialog):
_translate = QtCore.QCoreApplication.translate
Dialog.setWindowTitle(_translate("Dialog", "Dialog"))
self.groupBox_9.setTitle(_translate("Dialog", "RESPA integrator"))
self.label_28.setText(_translate("Dialog", "Time step (fs): bonded"))
self.respa_bond_ef.setText(_translate("Dialog", "2.0"))
self.label_29.setText(_translate("Dialog", "near"))
self.label_30.setText(_translate("Dialog", "far"))
self.tab_notebook_widget.setTabText(self.tab_notebook_widget.indexOf(self.integration_tab), _translate("Dialog", "Integration"))
self.groupBox_12.setTitle(_translate("Dialog", "Thermostat"))
self.label_35.setText(_translate("Dialog", "Thermostat method:"))
self.thermo_method_menu.setItemText(0, _translate("Dialog", "Nose-Hoover chain"))
self.thermo_method_menu.setItemText(1, _translate("Dialog", "Langevin"))
self.thermo_method_menu.setItemText(2, _translate("Dialog", "DPD"))
self.thermo_method_menu.setItemText(3, _translate("Dialog", "None"))
self.label_36.setText(_translate("Dialog", "Relaxation time (ps):"))
self.therm_tau_ef.setText(_translate("Dialog", "1.0"))
self.ngroups_label.setText(_translate("Dialog", "Number of groups:"))
self.groupBox_13.setTitle(_translate("Dialog", "Barostat"))
self.baro_style_label.setText(_translate("Dialog", "Barostat method:"))
self.baro_method_menu.setItemText(0, _translate("Dialog", "Martyna-Tobias-Klein"))
self.baro_method_menu.setItemText(1, _translate("Dialog", "Langevin"))
self.baro_method_menu.setItemText(2, _translate("Dialog", "None"))
self.label_39.setText(_translate("Dialog", "Relaxation time (ps):"))
self.baro_tau_ef.setText(_translate("Dialog", "2.0"))
self.label_40.setText(_translate("Dialog", "Coupling style:"))
self.baro_style_menu.setItemText(0, _translate("Dialog", "Isotropic"))
self.baro_style_menu.setItemText(1, _translate("Dialog", "Semi-isotropic"))
self.baro_style_menu.setItemText(2, _translate("Dialog", "Anisotropic"))
self.baro_style_menu.setItemText(3, _translate("Dialog", "Constant area"))
self.tab_notebook_widget.setTabText(self.tab_notebook_widget.indexOf(self.ensemble_tab), _translate("Dialog", "Ensemble"))
self.groupBox_14.setTitle(_translate("Dialog", "Coulombic"))
self.label_41.setText(_translate("Dialog", "Short range method:"))
self.near_method_menu.setItemText(0, _translate("Dialog", "Cutoff"))
self.near_method_menu.setItemText(1, _translate("Dialog", "Potential tapering"))
self.near_method_menu.setItemText(2, _translate("Dialog", "Force tapering"))
self.near_method_menu.setItemText(3, _translate("Dialog", "Shift"))
self.coul_cutoff_label.setText(_translate("Dialog", "Cutoff radius (Å):"))
self.coul_cutoff_ef.setText(_translate("Dialog", "9.0"))
self.tapering_label_1.setText(_translate("Dialog", "Tapering range (Å):"))
self.tapering_label_2.setText(_translate("Dialog", "from"))
self.tapering_from_ef.setText(_translate("Dialog", "9.0"))
self.tapering_label_3.setText(_translate("Dialog", "to"))
self.tapering_to_ef.setText(_translate("Dialog", "9.0"))
self.tab_notebook_widget.setTabText(self.tab_notebook_widget.indexOf(self.interaction_tab), _translate("Dialog", "Interaction"))
self.groupBox_15.setTitle(_translate("Dialog", "Position restraint"))
self.btn_select.setText(_translate("Dialog", "Select..."))
self.btn_add.setText(_translate("Dialog", "Add"))
self.btn_delete.setText(_translate("Dialog", "Delete"))
self.btn_reset.setText(_translate("Dialog", "Reset"))
self.cpt_info.setText(_translate("Dialog", "Note: Restraints cannot be displayed for checkpoint files; but if they were defined in the original.cms file, they are saved in the checkpoint file, and your simulation should continue with them."))
self.tab_notebook_widget.setTabText(self.tab_notebook_widget.indexOf(self.restraints_tab), _translate("Dialog", "Restraints"))
self.label_45.setText(_translate("Dialog", "Energy sequence file:"))
self.energy_file_ef.setText(_translate("Dialog", "$JOBNAME$[_replica$REPLICA$].ene"))
self.label_46.setText(_translate("Dialog", "Recording: starting time (ps)"))
self.energy_start_ef.setText(_translate("Dialog", "0.0"))
self.label_47.setText(_translate("Dialog", "Trajectory directory:"))
self.traj_name_ef.setText(_translate("Dialog", "$JOBNAME$[_repica$REPLICA$]_trj"))
self.label_48.setText(_translate("Dialog", "Recording: starting time (ps)"))
self.traj_start_ef.setText(_translate("Dialog", "0.0"))
self.traj_vel_box.setText(_translate("Dialog", "Record velocities"))
self.label_53.setText(_translate("Dialog", "Center trajectory on ASL:"))
self.traj_center_asl_btn.setText(_translate("Dialog", "Define..."))
self.traj_glue_box.setText(_translate("Dialog", "Glue close solute molecules together*"))
self.label_49.setText(_translate("Dialog", "* Gluing affects only displayed trajectory and has no effect on physics of the simulation."))
self.label_50.setText(_translate("Dialog", "Checkpoint file:"))
self.checkpt_file_ef.setText(_translate("Dialog", "$JOBNAME.cpt"))
self.label_51.setText(_translate("Dialog", "Recording: starting time (ps)"))
self.checkpt_start_ef.setText(_translate("Dialog", "0.0"))
self.label_52.setText(_translate("Dialog", "interval (ps)"))
self.checkpt_inter_ef.setText(_translate("Dialog", "240.0"))
self.tab_notebook_widget.setTabText(self.tab_notebook_widget.indexOf(self.output_tab), _translate("Dialog", "Output"))
self.seed_label.setText(_translate("Dialog", "Seed:"))
self.rand_seed_rb.setText(_translate("Dialog", "Random"))
self.custom_seed_rb.setText(_translate("Dialog", "Custom"))
self.rand_gb.setTitle(_translate("Dialog", "Randomize velocities"))
self.start_time_label.setText(_translate("Dialog", "Starting time (ps)"))
self.first_ef.setText(_translate("Dialog", "0.0"))
self.interval_label.setText(_translate("Dialog", "Interval (ps)"))
self.interval_ef.setToolTip(_translate("Dialog", "Value of zero means infinity"))
self.interval_ef.setText(_translate("Dialog", "0.0"))
self.atom_group_box.setTitle(_translate("Dialog", "Atom group"))
self.btn_select_2.setText(_translate("Dialog", "Select..."))
self.btn_add_2.setText(_translate("Dialog", "Add"))
self.btn_delete_2.setText(_translate("Dialog", "Delete"))
self.btn_reset_2.setText(_translate("Dialog", "Reset"))
self.cpt_info_misc.setText(_translate("Dialog", "Note: Atom groups cannot be displayed for checkpoint files; but if they were defined in the original.cms file, they are saved in the checkpoint file, and your simulation should continue with them."))
self.tab_notebook_widget.setTabText(self.tab_notebook_widget.indexOf(self.misc_tab), _translate("Dialog", "Misc"))
self.cancel_push_button.setText(_translate("Dialog", "Cancel"))
self.apply_push_button.setText(_translate("Dialog", "Apply"))
self.ok_push_button.setText(_translate("Dialog", "OK"))
self.help_push_button.setText(_translate("Dialog", "Help"))