mirror of
https://github.com/arcan1s/moldyn.git
synced 2025-07-03 00:55:48 +00:00
3648 lines
113 KiB
XML
3648 lines
113 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<ui version="4.0">
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<class>MainWindow</class>
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<widget class="QMainWindow" name="MainWindow">
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|
<property name="geometry">
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|
<rect>
|
|
<x>0</x>
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|
<y>0</y>
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|
<width>564</width>
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|
<height>554</height>
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|
</rect>
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|
</property>
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|
<property name="windowTitle">
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<string>Mathematical Molecular Mechanics</string>
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</property>
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<widget class="QWidget" name="centralWidget">
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<layout class="QVBoxLayout" name="verticalLayout_2">
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|
<item>
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|
<widget class="QTabWidget" name="tabWidget">
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|
<property name="currentIndex">
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|
<number>0</number>
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|
</property>
|
|
<widget class="QWidget" name="trj">
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|
<attribute name="title">
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<string>Generate trajectory</string>
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</attribute>
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|
<layout class="QVBoxLayout" name="verticalLayout">
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|
<item>
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|
<layout class="QHBoxLayout" name="trj_layout_workDir">
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|
<item>
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|
<widget class="QLabel" name="trj_label_workDir">
|
|
<property name="minimumSize">
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|
<size>
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|
<width>110</width>
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|
<height>23</height>
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|
</size>
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|
</property>
|
|
<property name="text">
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|
<string>Work directory</string>
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|
</property>
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|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="trj_lineEdit_workDir">
|
|
<property name="minimumSize">
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|
<size>
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|
<width>280</width>
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|
<height>23</height>
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|
</size>
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|
</property>
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|
</widget>
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|
</item>
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|
<item>
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|
<widget class="QPushButton" name="trj_pushButton_workDir">
|
|
<property name="minimumSize">
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|
<size>
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|
<width>80</width>
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|
<height>23</height>
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|
</size>
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|
</property>
|
|
<property name="text">
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|
<string>Browse</string>
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|
</property>
|
|
<property name="autoDefault">
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|
<bool>true</bool>
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|
</property>
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|
</widget>
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|
</item>
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|
</layout>
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|
</item>
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|
<item>
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|
<layout class="QHBoxLayout" name="trj_layout_input">
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|
<item>
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|
<widget class="QLabel" name="trj_label_input">
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|
<property name="minimumSize">
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|
<size>
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|
<width>110</width>
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|
<height>23</height>
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</size>
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|
</property>
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|
<property name="text">
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<string>Input file</string>
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</property>
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|
</widget>
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|
</item>
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|
<item>
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|
<widget class="QLineEdit" name="trj_lineEdit_input">
|
|
<property name="minimumSize">
|
|
<size>
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|
<width>280</width>
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|
<height>23</height>
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|
</size>
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|
</property>
|
|
</widget>
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|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="trj_pushButton_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
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|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
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|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
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|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="trj_layout_opt_1">
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|
<item>
|
|
<widget class="QLabel" name="trj_label_type">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
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|
<height>23</height>
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|
</size>
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|
</property>
|
|
<property name="text">
|
|
<string>Type of trajectory</string>
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|
</property>
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|
</widget>
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|
</item>
|
|
<item>
|
|
<widget class="QComboBox" name="trj_comboBox_type">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>130</width>
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|
<height>23</height>
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|
</size>
|
|
</property>
|
|
<item>
|
|
<property name="text">
|
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<string>GROMACS text</string>
|
|
</property>
|
|
</item>
|
|
<item>
|
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<property name="text">
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<string>PUMA</string>
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</property>
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|
</item>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_2">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
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|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
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|
</size>
|
|
</property>
|
|
</spacer>
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|
</item>
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|
<item>
|
|
<widget class="QLabel" name="trj_label_steps">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
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|
</size>
|
|
</property>
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|
<property name="text">
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<string>Number of steps</string>
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|
</property>
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|
</widget>
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|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="trj_spinBox_steps">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
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|
<height>23</height>
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|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="minimum">
|
|
<number>1</number>
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|
</property>
|
|
<property name="maximum">
|
|
<number>999</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_7">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
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|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
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|
</size>
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|
</property>
|
|
</spacer>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="trj_layout_atoms">
|
|
<item>
|
|
<widget class="QLabel" name="trj_label_atoms">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
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|
</size>
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|
</property>
|
|
<property name="text">
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|
<string>Atom type file</string>
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|
</property>
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|
</widget>
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|
</item>
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|
<item>
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|
<widget class="QLineEdit" name="trj_lineEdit_atoms">
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|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="trj_pushButton_atoms">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="trj_layout_output">
|
|
<item>
|
|
<widget class="QLabel" name="trj_label_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Mask of output files</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="trj_lineEdit_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>320</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="trj_pushButton_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="trj_layout_opt_2">
|
|
<item>
|
|
<widget class="QLabel" name="trj_label_totalTypes">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Total atom types</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="trj_spinBox_totalTypes">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="layoutDirection">
|
|
<enum>Qt::LeftToRight</enum>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="minimum">
|
|
<number>1024</number>
|
|
</property>
|
|
<property name="maximum">
|
|
<number>999999</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QCheckBox" name="trj_checkBox_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Log</string>
|
|
</property>
|
|
<property name="checked">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="trj_lineEdit_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="trj_pushButton_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<spacer name="verticalSpacer">
|
|
<property name="orientation">
|
|
<enum>Qt::Vertical</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>20</width>
|
|
<height>40</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="trj_layout_buttons">
|
|
<item>
|
|
<widget class="QPushButton" name="trj_pushButton_clear">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Clear</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="trj_pushButton_start">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="maximumSize">
|
|
<size>
|
|
<width>16777215</width>
|
|
<height>16777215</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Start</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
</layout>
|
|
</widget>
|
|
<widget class="QWidget" name="statgen">
|
|
<attribute name="title">
|
|
<string>Agglomeration</string>
|
|
</attribute>
|
|
<layout class="QVBoxLayout" name="verticalLayout_6">
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_workDir">
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Work directory</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="statgen_lineEdit_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="statgen_pushButton_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_input">
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Mask of input files</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="statgen_lineEdit_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="statgen_pushButton_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_steps">
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_steps">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Steps</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_stepsFirst">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>first</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="statgen_spinBox_stepsFirst">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="minimum">
|
|
<number>1</number>
|
|
</property>
|
|
<property name="maximum">
|
|
<number>999</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_4">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_stepsLast">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>last</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="statgen_spinBox_stepsLast">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="minimum">
|
|
<number>1</number>
|
|
</property>
|
|
<property name="maximum">
|
|
<number>999</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_6">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_cell">
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_cell">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Cell, A</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_cellX">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>X</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="statgen_doubleSpinBox_cellX">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_cellY">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Y</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="statgen_doubleSpinBox_cellY">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_cellZ">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Z</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="statgen_doubleSpinBox_cellZ">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_atoms">
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_atoms0">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Minimum" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>45</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 0</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="statgen_spinBox_atoms0">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QCheckBox" name="statgen_checkBox_atoms1">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>65</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 1</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="statgen_spinBox_atoms1">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QCheckBox" name="statgen_checkBox_atoms2">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>65</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 2</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="statgen_spinBox_atoms2">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QCheckBox" name="statgen_checkBox_atoms3">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>65</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 3</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="statgen_spinBox_atoms3">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_int">
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_int">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Interaction</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QComboBox" name="statgen_comboBox_int">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>90</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<item>
|
|
<property name="text">
|
|
<string>0-0</string>
|
|
</property>
|
|
</item>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="statgen_doubleSpinBox_int">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>90</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>3</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.000000000000000</double>
|
|
</property>
|
|
<property name="value">
|
|
<double>0.000000000000000</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="stagen_pushButton_intSave">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Save</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="statgen_pushButton_intAdd">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Add</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<widget class="QListWidget" name="statgen_listWidget_int">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>484</width>
|
|
<height>85</height>
|
|
</size>
|
|
</property>
|
|
<property name="editTriggers">
|
|
<set>QAbstractItemView::NoEditTriggers</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="stagen_layout_intRem">
|
|
<item>
|
|
<spacer name="horizontalSpacer_5">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="stagen_pushButton_intRem">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Remove</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_output">
|
|
<item>
|
|
<widget class="QLabel" name="statgen_label_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Output file</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="statgen_lineEdit_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="statgen_pushButton_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_opt">
|
|
<item>
|
|
<widget class="QCheckBox" name="statgen_checkBox_depth">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Depth of search</string>
|
|
</property>
|
|
<property name="checked">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="statgen_spinBox_depth">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="minimum">
|
|
<number>3</number>
|
|
</property>
|
|
<property name="maximum">
|
|
<number>1000</number>
|
|
</property>
|
|
<property name="value">
|
|
<number>10</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QCheckBox" name="statgen_checkBox_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Log</string>
|
|
</property>
|
|
<property name="checked">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="statgen_lineEdit_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="statgen_pushButton_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_out_3">
|
|
<item>
|
|
<widget class="QCheckBox" name="statgen_checkBox_anal">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Analysis</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="statgen_doubleSpinBox_anal">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>1.000000000000000</double>
|
|
</property>
|
|
<property name="singleStep">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="value">
|
|
<double>0.050000000000000</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_16">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QCheckBox" name="statgen_checkBox_graph">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Graph</string>
|
|
</property>
|
|
<property name="checked">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_17">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="statgen_layout_buttons">
|
|
<item>
|
|
<widget class="QPushButton" name="statgen_pushButton_clear">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Clear</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_3">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="statgen_pushButton_start">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="maximumSize">
|
|
<size>
|
|
<width>16777215</width>
|
|
<height>16777215</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Start</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
</layout>
|
|
</widget>
|
|
<widget class="QWidget" name="envir">
|
|
<attribute name="title">
|
|
<string>Environment</string>
|
|
</attribute>
|
|
<layout class="QVBoxLayout" name="verticalLayout_3">
|
|
<item>
|
|
<layout class="QHBoxLayout" name="envir_layout_workDir">
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Work directory</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="envir_lineEdit_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="envir_pushButton_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="envir_layout_input">
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Input file</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="envir_lineEdit_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="envir_pushButton_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="envir_layout_cell">
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_cell">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Cell, A</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_cellX">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>X</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="envir_doubleSpinBox_cellX">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_cellY">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Y</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="envir_doubleSpinBox_cellY">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_cellZ">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Z</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="envir_doubleSpinBox_cellZ">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="envir_layout_output">
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Output file</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="envir_lineEdit_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="envir_pushButton_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="envir_layout_opt_1">
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_molecule">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Molecule</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="envir_spinBox_molecule">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="minimum">
|
|
<number>1</number>
|
|
</property>
|
|
<property name="maximum">
|
|
<number>9999</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_8">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="envir_label_radius">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Radius</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="envir_doubleSpinBox_radius">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>3</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_9">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="envir_layout_opt_2">
|
|
<item>
|
|
<widget class="QCheckBox" name="envir_checkBox_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Log</string>
|
|
</property>
|
|
<property name="checked">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="envir_lineEdit_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>173</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="envir_pushButton_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<spacer name="verticalSpacer_2">
|
|
<property name="orientation">
|
|
<enum>Qt::Vertical</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>20</width>
|
|
<height>177</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="envir_layout_buttons">
|
|
<item>
|
|
<widget class="QPushButton" name="envir_pushButton_clear">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Clear</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_10">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="envir_pushButton_start">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="maximumSize">
|
|
<size>
|
|
<width>16777215</width>
|
|
<height>16777215</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Start</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
</layout>
|
|
</widget>
|
|
<widget class="QWidget" name="radf">
|
|
<attribute name="title">
|
|
<string>RADF</string>
|
|
</attribute>
|
|
<layout class="QVBoxLayout" name="verticalLayout_4">
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_workDir">
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Work directory</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="radf_lineEdit_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="radf_pushButton_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_input">
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Mask of input files</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="radf_lineEdit_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="radf_pushButton_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_steps">
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_steps">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Steps</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_stepsFirst">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>first</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="radf_spinBox_stepsFirst">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="minimum">
|
|
<number>1</number>
|
|
</property>
|
|
<property name="maximum">
|
|
<number>999</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_11">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_stepsLast">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>last</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="radf_spinBox_stepsLast">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>75</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="minimum">
|
|
<number>1</number>
|
|
</property>
|
|
<property name="maximum">
|
|
<number>999</number>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_12">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_cell">
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_cell">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Cell, A</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_cellX">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>X</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_cellX">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_cellY">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Y</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_cellY">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_cellZ">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Z</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_cellZ">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_output">
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Output file</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="radf_lineEdit_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="radf_pushButton_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_atom1">
|
|
<item>
|
|
<widget class="QComboBox" name="radf_comboBox_atom">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>150</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<item>
|
|
<property name="text">
|
|
<string>One atom function</string>
|
|
</property>
|
|
</item>
|
|
<item>
|
|
<property name="text">
|
|
<string>Three atom function</string>
|
|
</property>
|
|
</item>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_atoms0">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Minimum" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>45</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 1</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="radf_spinBox_atoms0">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_atoms1">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Minimum" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>45</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 2</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="radf_spinBox_atoms1">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_atoms2">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Minimum" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>45</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 3</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="radf_spinBox_atoms2">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_atom2">
|
|
<item>
|
|
<spacer name="horizontalSpacer_14">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeType">
|
|
<enum>QSizePolicy::Fixed</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>155</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_atoms3">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Minimum" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>45</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 1</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="radf_spinBox_atoms3">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_atoms4">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Minimum" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>45</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 2</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="radf_spinBox_atoms4">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_atoms5">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Minimum" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>45</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>atom 3</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QSpinBox" name="radf_spinBox_atoms5">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_rad">
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_rad">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>R, A</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_radMin">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>min</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_radMin">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>3</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.000000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
<property name="value">
|
|
<double>2.000000000000000</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_radMax">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>max</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_radMax">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>3</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
<property name="value">
|
|
<double>15.000000000000000</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_radStep">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>step</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_radStep">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>3</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.001000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>1.000000000000000</double>
|
|
</property>
|
|
<property name="singleStep">
|
|
<double>0.010000000000000</double>
|
|
</property>
|
|
<property name="value">
|
|
<double>0.020000000000000</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_ang">
|
|
<item>
|
|
<widget class="QCheckBox" name="radf_checkBox_ang">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Angle, deg</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_angMin">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>min</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_angMin">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>2</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.000000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>90.000000000000000</double>
|
|
</property>
|
|
<property name="singleStep">
|
|
<double>15.000000000000000</double>
|
|
</property>
|
|
<property name="value">
|
|
<double>0.000000000000000</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_angMax">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>max</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_angMax">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>2</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>90.000000000000000</double>
|
|
</property>
|
|
<property name="singleStep">
|
|
<double>15.000000000000000</double>
|
|
</property>
|
|
<property name="value">
|
|
<double>90.000000000000000</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="radf_label_angStep">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>step</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="radf_doubleSpinBox_angStep">
|
|
<property name="enabled">
|
|
<bool>false</bool>
|
|
</property>
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>2</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>90.000000000000000</double>
|
|
</property>
|
|
<property name="singleStep">
|
|
<double>15.000000000000000</double>
|
|
</property>
|
|
<property name="value">
|
|
<double>15.000000000000000</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_opt">
|
|
<item>
|
|
<widget class="QCheckBox" name="radf_checkBox_matrix">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Matrix</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QCheckBox" name="radf_checkBox_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Log</string>
|
|
</property>
|
|
<property name="checked">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="radf_lineEdit_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>150</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="radf_pushButton_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<spacer name="verticalSpacer_3">
|
|
<property name="orientation">
|
|
<enum>Qt::Vertical</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>20</width>
|
|
<height>47</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="radf_layout_buttons">
|
|
<item>
|
|
<widget class="QPushButton" name="radf_pushButton_clear">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Clear</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_13">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QCheckBox" name="radf_checkBox_graph">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Graph</string>
|
|
</property>
|
|
<property name="checked">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="radf_pushButton_start">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="maximumSize">
|
|
<size>
|
|
<width>16777215</width>
|
|
<height>16777215</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Start</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
</layout>
|
|
</widget>
|
|
<widget class="QWidget" name="pdb">
|
|
<attribute name="title">
|
|
<string>Generate PDB</string>
|
|
</attribute>
|
|
<layout class="QVBoxLayout" name="verticalLayout_5">
|
|
<item>
|
|
<widget class="QComboBox" name="pdb_comboBox_mode">
|
|
<item>
|
|
<property name="text">
|
|
<string>From agglomerate</string>
|
|
</property>
|
|
</item>
|
|
<item>
|
|
<property name="text">
|
|
<string>From trajectory snapshot</string>
|
|
</property>
|
|
</item>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="pdb_layout_workDir">
|
|
<item>
|
|
<widget class="QLabel" name="pdb_label_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Work directory</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="pdb_lineEdit_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="pdb_pushButton_workDir">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="pdb_layout_input">
|
|
<item>
|
|
<widget class="QLabel" name="pdb_label_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Input file</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="pdb_lineEdit_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="pdb_pushButton_input">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="pdb_layout_agl">
|
|
<item>
|
|
<widget class="QLabel" name="pdb_label_agl">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>150</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>File with agglomerate</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="pdb_lineEdit_agl">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="pdb_pushButton_agl">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="pdb_layout_cell">
|
|
<item>
|
|
<widget class="QLabel" name="pdb_label_cell">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Cell, A</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="pdb_label_cellX">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>X</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="pdb_doubleSpinBox_cellX">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="pdb_label_cellY">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Y</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="pdb_doubleSpinBox_cellY">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLabel" name="pdb_label_cellZ">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>50</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Z</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QDoubleSpinBox" name="pdb_doubleSpinBox_cellZ">
|
|
<property name="sizePolicy">
|
|
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
|
<horstretch>0</horstretch>
|
|
<verstretch>0</verstretch>
|
|
</sizepolicy>
|
|
</property>
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>55</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="alignment">
|
|
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
|
</property>
|
|
<property name="decimals">
|
|
<number>4</number>
|
|
</property>
|
|
<property name="minimum">
|
|
<double>0.100000000000000</double>
|
|
</property>
|
|
<property name="maximum">
|
|
<double>999.990000000000009</double>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="pdb_layout_output">
|
|
<item>
|
|
<widget class="QLabel" name="pdb_label_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Output file</string>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="pdb_lineEdit_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>280</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="pdb_pushButton_output">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="pdb_layout_opt">
|
|
<item>
|
|
<widget class="QCheckBox" name="pdb_checkBox_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>110</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Log</string>
|
|
</property>
|
|
<property name="checked">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QLineEdit" name="pdb_lineEdit_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>173</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="pdb_pushButton_log">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Browse</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
<item>
|
|
<spacer name="verticalSpacer_4">
|
|
<property name="orientation">
|
|
<enum>Qt::Vertical</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>20</width>
|
|
<height>147</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<layout class="QHBoxLayout" name="pdb_layout_buttons">
|
|
<item>
|
|
<widget class="QPushButton" name="pdb_pushButton_clear">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Clear</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
<item>
|
|
<spacer name="horizontalSpacer_15">
|
|
<property name="orientation">
|
|
<enum>Qt::Horizontal</enum>
|
|
</property>
|
|
<property name="sizeHint" stdset="0">
|
|
<size>
|
|
<width>40</width>
|
|
<height>20</height>
|
|
</size>
|
|
</property>
|
|
</spacer>
|
|
</item>
|
|
<item>
|
|
<widget class="QPushButton" name="pdb_pushButton_start">
|
|
<property name="minimumSize">
|
|
<size>
|
|
<width>80</width>
|
|
<height>23</height>
|
|
</size>
|
|
</property>
|
|
<property name="maximumSize">
|
|
<size>
|
|
<width>16777215</width>
|
|
<height>16777215</height>
|
|
</size>
|
|
</property>
|
|
<property name="text">
|
|
<string>Start</string>
|
|
</property>
|
|
<property name="autoDefault">
|
|
<bool>true</bool>
|
|
</property>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</item>
|
|
</layout>
|
|
</widget>
|
|
</widget>
|
|
</item>
|
|
</layout>
|
|
</widget>
|
|
<widget class="QMenuBar" name="menuBar">
|
|
<property name="geometry">
|
|
<rect>
|
|
<x>0</x>
|
|
<y>0</y>
|
|
<width>564</width>
|
|
<height>20</height>
|
|
</rect>
|
|
</property>
|
|
<widget class="QMenu" name="menuMenu">
|
|
<property name="title">
|
|
<string>Menu</string>
|
|
</property>
|
|
<widget class="QMenu" name="menuFile_creator">
|
|
<property name="title">
|
|
<string>File &creator</string>
|
|
</property>
|
|
<addaction name="actionAtom_types_file"/>
|
|
<addaction name="actionAgglomerate_file"/>
|
|
</widget>
|
|
<widget class="QMenu" name="menu_Tools">
|
|
<property name="title">
|
|
<string>&Tools</string>
|
|
</property>
|
|
<addaction name="actionAgl_all"/>
|
|
</widget>
|
|
<addaction name="menuFile_creator"/>
|
|
<addaction name="menu_Tools"/>
|
|
<addaction name="actionSettings"/>
|
|
<addaction name="actionExit"/>
|
|
</widget>
|
|
<widget class="QMenu" name="menuHelp">
|
|
<property name="title">
|
|
<string>Help</string>
|
|
</property>
|
|
<addaction name="actionAbout"/>
|
|
</widget>
|
|
<addaction name="menuMenu"/>
|
|
<addaction name="menuHelp"/>
|
|
</widget>
|
|
<widget class="QToolBar" name="mainToolBar">
|
|
<attribute name="toolBarArea">
|
|
<enum>TopToolBarArea</enum>
|
|
</attribute>
|
|
<attribute name="toolBarBreak">
|
|
<bool>false</bool>
|
|
</attribute>
|
|
</widget>
|
|
<widget class="QStatusBar" name="statusBar"/>
|
|
<action name="actionExit">
|
|
<property name="text">
|
|
<string>&Quit</string>
|
|
</property>
|
|
<property name="toolTip">
|
|
<string>Quit</string>
|
|
</property>
|
|
<property name="shortcut">
|
|
<string>Ctrl+Q</string>
|
|
</property>
|
|
</action>
|
|
<action name="actionHelp">
|
|
<property name="text">
|
|
<string>&Help</string>
|
|
</property>
|
|
<property name="shortcut">
|
|
<string>F1</string>
|
|
</property>
|
|
</action>
|
|
<action name="actionAbout">
|
|
<property name="text">
|
|
<string>About</string>
|
|
</property>
|
|
</action>
|
|
<action name="actionAtom_types_file">
|
|
<property name="text">
|
|
<string>Atom &types file</string>
|
|
</property>
|
|
</action>
|
|
<action name="actionAgglomerate_file">
|
|
<property name="text">
|
|
<string>&Agglomerate file</string>
|
|
</property>
|
|
</action>
|
|
<action name="actionSettings">
|
|
<property name="text">
|
|
<string>&Settings</string>
|
|
</property>
|
|
</action>
|
|
<action name="actionAgl_all">
|
|
<property name="text">
|
|
<string>agl_all</string>
|
|
</property>
|
|
</action>
|
|
<action name="actionStatgen_all">
|
|
<property name="text">
|
|
<string>statgen_all</string>
|
|
</property>
|
|
</action>
|
|
</widget>
|
|
<layoutdefault spacing="6" margin="11"/>
|
|
<tabstops>
|
|
<tabstop>tabWidget</tabstop>
|
|
<tabstop>trj_lineEdit_workDir</tabstop>
|
|
<tabstop>trj_pushButton_workDir</tabstop>
|
|
<tabstop>trj_lineEdit_input</tabstop>
|
|
<tabstop>trj_pushButton_input</tabstop>
|
|
<tabstop>trj_comboBox_type</tabstop>
|
|
<tabstop>trj_spinBox_steps</tabstop>
|
|
<tabstop>trj_lineEdit_atoms</tabstop>
|
|
<tabstop>trj_pushButton_atoms</tabstop>
|
|
<tabstop>trj_lineEdit_output</tabstop>
|
|
<tabstop>trj_pushButton_output</tabstop>
|
|
<tabstop>trj_spinBox_totalTypes</tabstop>
|
|
<tabstop>trj_checkBox_log</tabstop>
|
|
<tabstop>trj_lineEdit_log</tabstop>
|
|
<tabstop>trj_pushButton_log</tabstop>
|
|
<tabstop>trj_pushButton_clear</tabstop>
|
|
<tabstop>trj_pushButton_start</tabstop>
|
|
<tabstop>statgen_lineEdit_workDir</tabstop>
|
|
<tabstop>statgen_pushButton_workDir</tabstop>
|
|
<tabstop>statgen_lineEdit_input</tabstop>
|
|
<tabstop>statgen_pushButton_input</tabstop>
|
|
<tabstop>statgen_spinBox_stepsFirst</tabstop>
|
|
<tabstop>statgen_spinBox_stepsLast</tabstop>
|
|
<tabstop>statgen_doubleSpinBox_cellX</tabstop>
|
|
<tabstop>statgen_doubleSpinBox_cellY</tabstop>
|
|
<tabstop>statgen_doubleSpinBox_cellZ</tabstop>
|
|
<tabstop>statgen_spinBox_atoms0</tabstop>
|
|
<tabstop>statgen_checkBox_atoms1</tabstop>
|
|
<tabstop>statgen_spinBox_atoms1</tabstop>
|
|
<tabstop>statgen_checkBox_atoms2</tabstop>
|
|
<tabstop>statgen_spinBox_atoms2</tabstop>
|
|
<tabstop>statgen_checkBox_atoms3</tabstop>
|
|
<tabstop>statgen_spinBox_atoms3</tabstop>
|
|
<tabstop>statgen_comboBox_int</tabstop>
|
|
<tabstop>statgen_doubleSpinBox_int</tabstop>
|
|
<tabstop>stagen_pushButton_intSave</tabstop>
|
|
<tabstop>statgen_pushButton_intAdd</tabstop>
|
|
<tabstop>statgen_listWidget_int</tabstop>
|
|
<tabstop>stagen_pushButton_intRem</tabstop>
|
|
<tabstop>statgen_lineEdit_output</tabstop>
|
|
<tabstop>statgen_pushButton_output</tabstop>
|
|
<tabstop>statgen_checkBox_depth</tabstop>
|
|
<tabstop>statgen_spinBox_depth</tabstop>
|
|
<tabstop>statgen_checkBox_log</tabstop>
|
|
<tabstop>statgen_lineEdit_log</tabstop>
|
|
<tabstop>statgen_pushButton_log</tabstop>
|
|
<tabstop>statgen_checkBox_anal</tabstop>
|
|
<tabstop>statgen_doubleSpinBox_anal</tabstop>
|
|
<tabstop>statgen_checkBox_graph</tabstop>
|
|
<tabstop>statgen_pushButton_clear</tabstop>
|
|
<tabstop>statgen_pushButton_start</tabstop>
|
|
<tabstop>envir_lineEdit_workDir</tabstop>
|
|
<tabstop>envir_pushButton_workDir</tabstop>
|
|
<tabstop>envir_lineEdit_input</tabstop>
|
|
<tabstop>envir_pushButton_input</tabstop>
|
|
<tabstop>envir_doubleSpinBox_cellX</tabstop>
|
|
<tabstop>envir_doubleSpinBox_cellY</tabstop>
|
|
<tabstop>envir_doubleSpinBox_cellZ</tabstop>
|
|
<tabstop>envir_lineEdit_output</tabstop>
|
|
<tabstop>envir_pushButton_output</tabstop>
|
|
<tabstop>envir_spinBox_molecule</tabstop>
|
|
<tabstop>envir_doubleSpinBox_radius</tabstop>
|
|
<tabstop>envir_checkBox_log</tabstop>
|
|
<tabstop>envir_lineEdit_log</tabstop>
|
|
<tabstop>envir_pushButton_log</tabstop>
|
|
<tabstop>envir_pushButton_clear</tabstop>
|
|
<tabstop>envir_pushButton_start</tabstop>
|
|
<tabstop>radf_lineEdit_workDir</tabstop>
|
|
<tabstop>radf_pushButton_workDir</tabstop>
|
|
<tabstop>radf_lineEdit_input</tabstop>
|
|
<tabstop>radf_pushButton_input</tabstop>
|
|
<tabstop>radf_spinBox_stepsFirst</tabstop>
|
|
<tabstop>radf_spinBox_stepsLast</tabstop>
|
|
<tabstop>radf_doubleSpinBox_cellX</tabstop>
|
|
<tabstop>radf_doubleSpinBox_cellY</tabstop>
|
|
<tabstop>radf_doubleSpinBox_cellZ</tabstop>
|
|
<tabstop>radf_lineEdit_output</tabstop>
|
|
<tabstop>radf_pushButton_output</tabstop>
|
|
<tabstop>radf_comboBox_atom</tabstop>
|
|
<tabstop>radf_spinBox_atoms0</tabstop>
|
|
<tabstop>radf_spinBox_atoms1</tabstop>
|
|
<tabstop>radf_spinBox_atoms2</tabstop>
|
|
<tabstop>radf_spinBox_atoms3</tabstop>
|
|
<tabstop>radf_spinBox_atoms4</tabstop>
|
|
<tabstop>radf_spinBox_atoms5</tabstop>
|
|
<tabstop>radf_doubleSpinBox_radMin</tabstop>
|
|
<tabstop>radf_doubleSpinBox_radMax</tabstop>
|
|
<tabstop>radf_doubleSpinBox_radStep</tabstop>
|
|
<tabstop>radf_checkBox_ang</tabstop>
|
|
<tabstop>radf_doubleSpinBox_angMin</tabstop>
|
|
<tabstop>radf_doubleSpinBox_angMax</tabstop>
|
|
<tabstop>radf_doubleSpinBox_angStep</tabstop>
|
|
<tabstop>radf_checkBox_matrix</tabstop>
|
|
<tabstop>radf_checkBox_log</tabstop>
|
|
<tabstop>radf_lineEdit_log</tabstop>
|
|
<tabstop>radf_pushButton_log</tabstop>
|
|
<tabstop>radf_pushButton_clear</tabstop>
|
|
<tabstop>radf_checkBox_graph</tabstop>
|
|
<tabstop>radf_pushButton_start</tabstop>
|
|
<tabstop>pdb_comboBox_mode</tabstop>
|
|
<tabstop>pdb_lineEdit_workDir</tabstop>
|
|
<tabstop>pdb_pushButton_workDir</tabstop>
|
|
<tabstop>pdb_lineEdit_input</tabstop>
|
|
<tabstop>pdb_pushButton_input</tabstop>
|
|
<tabstop>pdb_lineEdit_agl</tabstop>
|
|
<tabstop>pdb_pushButton_agl</tabstop>
|
|
<tabstop>pdb_doubleSpinBox_cellX</tabstop>
|
|
<tabstop>pdb_doubleSpinBox_cellY</tabstop>
|
|
<tabstop>pdb_doubleSpinBox_cellZ</tabstop>
|
|
<tabstop>pdb_lineEdit_output</tabstop>
|
|
<tabstop>pdb_pushButton_output</tabstop>
|
|
<tabstop>pdb_checkBox_log</tabstop>
|
|
<tabstop>pdb_lineEdit_log</tabstop>
|
|
<tabstop>pdb_pushButton_log</tabstop>
|
|
<tabstop>pdb_pushButton_clear</tabstop>
|
|
<tabstop>pdb_pushButton_start</tabstop>
|
|
</tabstops>
|
|
<resources/>
|
|
<connections>
|
|
<connection>
|
|
<sender>actionExit</sender>
|
|
<signal>triggered()</signal>
|
|
<receiver>MainWindow</receiver>
|
|
<slot>close()</slot>
|
|
<hints>
|
|
<hint type="sourcelabel">
|
|
<x>-1</x>
|
|
<y>-1</y>
|
|
</hint>
|
|
<hint type="destinationlabel">
|
|
<x>199</x>
|
|
<y>149</y>
|
|
</hint>
|
|
</hints>
|
|
</connection>
|
|
</connections>
|
|
</ui>
|