Source code for schrodinger.application.jaguar.gui.ui.optimization_tab_ui
# -*- coding: utf-8 -*-
# Form implementation generated from reading ui file '/scr/buildbot/src/mmshare/python/modules/schrodinger/application/jaguar/gui/ui/optimization_tab.ui'
#
# Created by: PyQt5 UI code generator 5.15.4
#
# WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing.
from PyQt5 import QtCore, QtGui, QtWidgets
[docs]class Ui_Form(object):
[docs] def setupUi(self, Form):
Form.setObjectName("Form")
Form.resize(709, 779)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(1)
sizePolicy.setHeightForWidth(Form.sizePolicy().hasHeightForWidth())
Form.setSizePolicy(sizePolicy)
self.verticalLayout_2 = QtWidgets.QVBoxLayout(Form)
self.verticalLayout_2.setObjectName("verticalLayout_2")
self.horizontalLayout = QtWidgets.QHBoxLayout()
self.horizontalLayout.setObjectName("horizontalLayout")
self.label = QtWidgets.QLabel(Form)
self.label.setObjectName("label")
self.horizontalLayout.addWidget(self.label)
self.max_steps_sb = QtWidgets.QSpinBox(Form)
self.max_steps_sb.setMaximum(999999999)
self.max_steps_sb.setProperty("value", 100)
self.max_steps_sb.setObjectName("max_steps_sb")
self.horizontalLayout.addWidget(self.max_steps_sb)
spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout.addItem(spacerItem)
self.verticalLayout_2.addLayout(self.horizontalLayout)
self.use_nops_cb = QtWidgets.QCheckBox(Form)
self.use_nops_cb.setObjectName("use_nops_cb")
self.verticalLayout_2.addWidget(self.use_nops_cb)
self.horizontalLayout_6 = QtWidgets.QHBoxLayout()
self.horizontalLayout_6.setObjectName("horizontalLayout_6")
self.label_2 = QtWidgets.QLabel(Form)
self.label_2.setObjectName("label_2")
self.horizontalLayout_6.addWidget(self.label_2)
self.convergence_combo = EnhancedComboBox(Form)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.convergence_combo.sizePolicy().hasHeightForWidth())
self.convergence_combo.setSizePolicy(sizePolicy)
self.convergence_combo.setObjectName("convergence_combo")
self.horizontalLayout_6.addWidget(self.convergence_combo)
spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_6.addItem(spacerItem1)
self.verticalLayout_2.addLayout(self.horizontalLayout_6)
self.custom_frame = QtWidgets.QFrame(Form)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.custom_frame.sizePolicy().hasHeightForWidth())
self.custom_frame.setSizePolicy(sizePolicy)
self.custom_frame.setFrameShape(QtWidgets.QFrame.NoFrame)
self.custom_frame.setFrameShadow(QtWidgets.QFrame.Raised)
self.custom_frame.setLineWidth(0)
self.custom_frame.setObjectName("custom_frame")
self.verticalLayout = QtWidgets.QVBoxLayout(self.custom_frame)
self.verticalLayout.setObjectName("verticalLayout")
self.gridLayout_2 = QtWidgets.QGridLayout()
self.gridLayout_2.setObjectName("gridLayout_2")
self.label_7 = QtWidgets.QLabel(self.custom_frame)
self.label_7.setObjectName("label_7")
self.gridLayout_2.addWidget(self.label_7, 0, 0, 1, 1)
self.label_8 = QtWidgets.QLabel(self.custom_frame)
self.label_8.setObjectName("label_8")
self.gridLayout_2.addWidget(self.label_8, 1, 0, 1, 1)
self.label_9 = QtWidgets.QLabel(self.custom_frame)
self.label_9.setObjectName("label_9")
self.gridLayout_2.addWidget(self.label_9, 2, 0, 1, 1)
self.energy_le = QtWidgets.QLineEdit(self.custom_frame)
self.energy_le.setObjectName("energy_le")
self.gridLayout_2.addWidget(self.energy_le, 0, 1, 1, 1)
self.label_10 = QtWidgets.QLabel(self.custom_frame)
self.label_10.setObjectName("label_10")
self.gridLayout_2.addWidget(self.label_10, 0, 2, 1, 1)
self.gradient_rms_le = QtWidgets.QLineEdit(self.custom_frame)
self.gradient_rms_le.setObjectName("gradient_rms_le")
self.gridLayout_2.addWidget(self.gradient_rms_le, 1, 1, 1, 1)
self.max_disp_rms_le = QtWidgets.QLineEdit(self.custom_frame)
self.max_disp_rms_le.setObjectName("max_disp_rms_le")
self.gridLayout_2.addWidget(self.max_disp_rms_le, 2, 1, 1, 1)
self.verticalLayout.addLayout(self.gridLayout_2)
self.verticalLayout_2.addWidget(self.custom_frame)
self.horizontalLayout_11 = QtWidgets.QHBoxLayout()
self.horizontalLayout_11.setObjectName("horizontalLayout_11")
self.label_3 = QtWidgets.QLabel(Form)
self.label_3.setObjectName("label_3")
self.horizontalLayout_11.addWidget(self.label_3)
self.hessian_combo = EnhancedComboBox(Form)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.hessian_combo.sizePolicy().hasHeightForWidth())
self.hessian_combo.setSizePolicy(sizePolicy)
self.hessian_combo.setObjectName("hessian_combo")
self.horizontalLayout_11.addWidget(self.hessian_combo)
spacerItem2 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_11.addItem(spacerItem2)
self.verticalLayout_2.addLayout(self.horizontalLayout_11)
self.horizontalLayout_12 = QtWidgets.QHBoxLayout()
self.horizontalLayout_12.setObjectName("horizontalLayout_12")
self.label_4 = QtWidgets.QLabel(Form)
self.label_4.setObjectName("label_4")
self.horizontalLayout_12.addWidget(self.label_4)
self.coordinates_combo = EnhancedComboBox(Form)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.coordinates_combo.sizePolicy().hasHeightForWidth())
self.coordinates_combo.setSizePolicy(sizePolicy)
self.coordinates_combo.setObjectName("coordinates_combo")
self.horizontalLayout_12.addWidget(self.coordinates_combo)
spacerItem3 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_12.addItem(spacerItem3)
self.verticalLayout_2.addLayout(self.horizontalLayout_12)
self.save_geom_cb = QtWidgets.QCheckBox(Form)
self.save_geom_cb.setObjectName("save_geom_cb")
self.verticalLayout_2.addWidget(self.save_geom_cb)
self.groupBox = QtWidgets.QGroupBox(Form)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.groupBox.sizePolicy().hasHeightForWidth())
self.groupBox.setSizePolicy(sizePolicy)
self.groupBox.setObjectName("groupBox")
self.verticalLayout_6 = QtWidgets.QVBoxLayout(self.groupBox)
self.verticalLayout_6.setContentsMargins(1, 1, 1, 1)
self.verticalLayout_6.setObjectName("verticalLayout_6")
self.constraint_layout = QtWidgets.QVBoxLayout()
self.constraint_layout.setObjectName("constraint_layout")
self.gridLayout_3 = QtWidgets.QGridLayout()
self.gridLayout_3.setObjectName("gridLayout_3")
self.pick_combo = QtWidgets.QComboBox(self.groupBox)
self.pick_combo.setObjectName("pick_combo")
self.gridLayout_3.addWidget(self.pick_combo, 1, 1, 1, 1)
self.pick_cb = QtWidgets.QCheckBox(self.groupBox)
self.pick_cb.setObjectName("pick_cb")
self.gridLayout_3.addWidget(self.pick_cb, 1, 0, 1, 1)
self.all_constraints_btn = QtWidgets.QPushButton(self.groupBox)
self.all_constraints_btn.setObjectName("all_constraints_btn")
self.gridLayout_3.addWidget(self.all_constraints_btn, 0, 2, 1, 1)
self.coord_type_combo = EnhancedComboBox(self.groupBox)
self.coord_type_combo.setObjectName("coord_type_combo")
self.gridLayout_3.addWidget(self.coord_type_combo, 0, 1, 1, 1)
self.label_5 = QtWidgets.QLabel(self.groupBox)
self.label_5.setObjectName("label_5")
self.gridLayout_3.addWidget(self.label_5, 0, 0, 1, 1)
self.constraint_layout.addLayout(self.gridLayout_3)
self.verticalLayout_6.addLayout(self.constraint_layout)
self.verticalLayout_2.addWidget(self.groupBox)
self.tableView = QtWidgets.QTableView(Form)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(2)
sizePolicy.setHeightForWidth(self.tableView.sizePolicy().hasHeightForWidth())
self.tableView.setSizePolicy(sizePolicy)
self.tableView.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
self.tableView.setObjectName("tableView")
self.verticalLayout_2.addWidget(self.tableView)
self.horizontalLayout_13 = QtWidgets.QHBoxLayout()
self.horizontalLayout_13.setObjectName("horizontalLayout_13")
self.delete_btn = QtWidgets.QPushButton(Form)
self.delete_btn.setEnabled(False)
self.delete_btn.setObjectName("delete_btn")
self.horizontalLayout_13.addWidget(self.delete_btn)
self.delete_all_btn = QtWidgets.QPushButton(Form)
self.delete_all_btn.setEnabled(False)
self.delete_all_btn.setObjectName("delete_all_btn")
self.horizontalLayout_13.addWidget(self.delete_all_btn)
spacerItem4 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_13.addItem(spacerItem4)
self.verticalLayout_2.addLayout(self.horizontalLayout_13)
self.retranslateUi(Form)
self.hessian_combo.setCurrentIndex(-1)
QtCore.QMetaObject.connectSlotsByName(Form)
[docs] def retranslateUi(self, Form):
_translate = QtCore.QCoreApplication.translate
Form.setWindowTitle(_translate("Form", "Form"))
self.label.setText(_translate("Form", "Maximum steps:"))
self.use_nops_cb.setText(_translate("Form", "Switch to analytic integrals near convergence"))
self.label_2.setText(_translate("Form", "Convergence criteria:"))
self.label_7.setText(_translate("Form", "Energy change:"))
self.label_8.setText(_translate("Form", "Gradient RMS:"))
self.label_9.setText(_translate("Form", "Maximal displacement RMS:"))
self.label_10.setText(_translate("Form", "hartree"))
self.label_3.setText(_translate("Form", "Initial Hessian:"))
self.label_4.setText(_translate("Form", "Coordinates:"))
self.save_geom_cb.setText(_translate("Form", "Save intermediate geometries to output structure file"))
self.groupBox.setTitle(_translate("Form", "Add new constraint"))
self.pick_cb.setText(_translate("Form", "Pick:"))
self.all_constraints_btn.setText(_translate("Form", "Add All"))
self.label_5.setText(_translate("Form", "Type:"))
self.delete_btn.setText(_translate("Form", "Delete"))
self.delete_all_btn.setText(_translate("Form", "Delete All"))
from ..utils import EnhancedComboBox