mirror of
https://github.com/arcan1s/moldyn.git
synced 2025-07-16 15:20:00 +00:00
Release 1.0.2
This commit is contained in:
arcan1s
@ -1 +1,3 @@
|
||||
Mathematical Molecular Mechanics is GUI for "mm" program pack
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Version: 1.0.2
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License: GPL
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||||
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||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,10 +1,3 @@
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||||
set (PROJECT_VERSION_MAJOR 1)
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||||
set (PROJECT_VERSION_MINOR 0)
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||||
set (PROJECT_VERSION_PATCH 0)
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||||
set (PROJECT_VERSION ${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR}.${PROJECT_VERSION_PATCH})
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||||
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||||
message (STATUS "${PROJECT}: Version ${PROJECT_VERSION}")
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||||
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# set files
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||||
file (GLOB SOURCES *.cpp)
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file (GLOB HEADERS *.h)
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|
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@ -57,6 +57,9 @@ p, li { white-space: pre-wrap; }
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Close window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
|
||||
@ -44,6 +44,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to input file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -87,6 +90,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Read selected file</string>
|
||||
</property>
|
||||
<property name="text">
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||||
<string>Select</string>
|
||||
</property>
|
||||
@ -98,17 +104,28 @@
|
||||
</layout>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QComboBox" name="agl_comboBox"/>
|
||||
<widget class="QComboBox" name="agl_comboBox">
|
||||
<property name="toolTip">
|
||||
<string>File name</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QListWidget" name="agl_listWidget">
|
||||
<property name="toolTip">
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||||
<string>List of agglomerates</string>
|
||||
</property>
|
||||
<property name="editTriggers">
|
||||
<set>QAbstractItemView::NoEditTriggers</set>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QTextBrowser" name="agl_textBrowser"/>
|
||||
<widget class="QTextBrowser" name="agl_textBrowser">
|
||||
<property name="toolTip">
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||||
<string>Agglomerate</string>
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||||
</property>
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||||
</widget>
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||||
</item>
|
||||
<item>
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||||
<layout class="QHBoxLayout" name="agl_layout_output">
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||||
@ -139,6 +156,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to output file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -169,6 +189,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Clear window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Clear</string>
|
||||
</property>
|
||||
@ -204,6 +227,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Create file</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Create</string>
|
||||
</property>
|
||||
@ -220,6 +246,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Close window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
|
||||
@ -38,6 +38,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to work directory</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -81,6 +84,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to input file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -124,6 +130,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Mask of output files</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -167,6 +176,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Number of file. '0' is all files</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -209,6 +221,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Number of molecules in agglomerates. '0' is all agglomerates</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -252,6 +267,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Clear window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Clear</string>
|
||||
</property>
|
||||
@ -287,6 +305,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Start analysis</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Start</string>
|
||||
</property>
|
||||
@ -303,6 +324,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Close window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
|
||||
@ -44,6 +44,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to output file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -93,6 +96,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Number of molecule</string>
|
||||
</property>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>1</string>
|
||||
@ -126,6 +132,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Number of selected molecules</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -162,6 +171,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Character atop type</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -185,6 +197,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Numerical atom type</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -201,6 +216,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Add atom</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Add</string>
|
||||
</property>
|
||||
@ -213,6 +231,9 @@
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QListWidget" name="atomTypes_listWidget">
|
||||
<property name="toolTip">
|
||||
<string>Added atoms</string>
|
||||
</property>
|
||||
<property name="editTriggers">
|
||||
<set>QAbstractItemView::NoEditTriggers</set>
|
||||
</property>
|
||||
@ -241,6 +262,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Remove selected atom</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Remove</string>
|
||||
</property>
|
||||
@ -261,6 +285,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Clear window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Clear</string>
|
||||
</property>
|
||||
@ -296,6 +323,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Create file</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Create</string>
|
||||
</property>
|
||||
@ -312,6 +342,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Close window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
|
||||
@ -48,6 +48,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to work directory</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -91,6 +94,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to input file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -134,6 +140,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Input trajectory type</string>
|
||||
</property>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>GROMACS text</string>
|
||||
@ -180,6 +189,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Number of steps in trajectory</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -229,6 +241,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to file with atom types</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -272,6 +287,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Mask of output files</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -315,6 +333,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Maximum number of atom types</string>
|
||||
</property>
|
||||
<property name="layoutDirection">
|
||||
<enum>Qt::LeftToRight</enum>
|
||||
</property>
|
||||
@ -353,6 +374,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to log file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -396,6 +420,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Clear window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Clear</string>
|
||||
</property>
|
||||
@ -431,6 +458,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Start application</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Start</string>
|
||||
</property>
|
||||
@ -471,6 +501,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to work directory</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -514,6 +547,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Mask of input files</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -570,6 +606,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>First trajectory step</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -615,6 +654,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Last trajectory step</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -683,6 +725,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, X</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -724,6 +769,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, Y</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -765,6 +813,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, Z</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -816,6 +867,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom0 type</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -851,6 +905,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom1 type</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -889,6 +946,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom2 type</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -927,6 +987,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom3 type</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -963,6 +1026,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Type of interaction</string>
|
||||
</property>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>0-0</string>
|
||||
@ -984,6 +1050,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Criterion</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -1006,6 +1075,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Save this criterion</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Save</string>
|
||||
</property>
|
||||
@ -1022,6 +1094,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Add this interaction</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Add</string>
|
||||
</property>
|
||||
@ -1040,6 +1115,9 @@
|
||||
<height>85</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Added interactions</string>
|
||||
</property>
|
||||
<property name="editTriggers">
|
||||
<set>QAbstractItemView::NoEditTriggers</set>
|
||||
</property>
|
||||
@ -1068,6 +1146,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Remove selected interaction</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Remove</string>
|
||||
</property>
|
||||
@ -1101,6 +1182,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to output file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -1147,6 +1231,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Search depth of related graphs</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -1185,6 +1272,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to log file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -1231,6 +1321,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Step of analysis</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -1256,6 +1349,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Number of steps of analysis</string>
|
||||
</property>
|
||||
<property name="minimum">
|
||||
<number>1</number>
|
||||
</property>
|
||||
@ -1285,6 +1381,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Show graph</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Graph</string>
|
||||
</property>
|
||||
@ -1318,6 +1417,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Clear window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Clear</string>
|
||||
</property>
|
||||
@ -1353,6 +1455,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Start application</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Start</string>
|
||||
</property>
|
||||
@ -1393,6 +1498,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to work directory</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -1436,6 +1544,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to input file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -1498,6 +1609,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, X</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -1539,6 +1653,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, Y</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -1580,6 +1697,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, Z</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -1619,6 +1739,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to output file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -1662,6 +1785,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Number of selected molecule</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -1707,6 +1833,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Radius of environment</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -1756,6 +1885,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to log file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -1799,6 +1931,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Clear window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Clear</string>
|
||||
</property>
|
||||
@ -1834,6 +1969,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Start application</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Start</string>
|
||||
</property>
|
||||
@ -1874,6 +2012,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to work directory</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -1917,6 +2058,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Mask of input files</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -1973,6 +2117,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>First trajectory step</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2018,6 +2165,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Last trajectory step</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2086,6 +2236,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, X</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2127,6 +2280,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, Y</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2168,6 +2324,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, Z</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2207,6 +2366,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to output file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -2237,6 +2399,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Type of function</string>
|
||||
</property>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>One atom function</string>
|
||||
@ -2282,6 +2447,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom1 type</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2301,6 +2469,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom2 type</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>atom 2</string>
|
||||
</property>
|
||||
@ -2342,6 +2513,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom3 type</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>atom 3</string>
|
||||
</property>
|
||||
@ -2403,6 +2577,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom1 type</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>atom 1</string>
|
||||
</property>
|
||||
@ -2441,6 +2618,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom2 type</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>atom 2</string>
|
||||
</property>
|
||||
@ -2482,6 +2662,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>atom3 type</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>atom 3</string>
|
||||
</property>
|
||||
@ -2553,6 +2736,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Minimal radius</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2597,6 +2783,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Maximal radius</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2641,6 +2830,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Radius step</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2708,6 +2900,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Minimal angle</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2758,6 +2953,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Maximal angle</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2808,6 +3006,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Angle step</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -2840,6 +3041,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Matrix output</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Matrix</string>
|
||||
</property>
|
||||
@ -2869,6 +3073,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to log file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -2912,6 +3119,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Clear window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Clear</string>
|
||||
</property>
|
||||
@ -2941,6 +3151,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Show graph</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Graph</string>
|
||||
</property>
|
||||
@ -2963,6 +3176,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Start application</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Start</string>
|
||||
</property>
|
||||
@ -2982,6 +3198,9 @@
|
||||
<layout class="QVBoxLayout" name="verticalLayout_5">
|
||||
<item>
|
||||
<widget class="QComboBox" name="pdb_comboBox_mode">
|
||||
<property name="toolTip">
|
||||
<string>Input file type</string>
|
||||
</property>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>From agglomerate</string>
|
||||
@ -3017,6 +3236,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to work directory</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -3060,6 +3282,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to input file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -3103,6 +3328,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to file with agglomerate</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -3165,6 +3393,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, X</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -3206,6 +3437,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, Y</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -3247,6 +3481,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Cell size, Z</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
@ -3286,6 +3523,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to output file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -3332,6 +3572,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Path to log file</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
@ -3375,6 +3618,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Clear window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Clear</string>
|
||||
</property>
|
||||
@ -3410,6 +3656,9 @@
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Start application</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Start</string>
|
||||
</property>
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<!DOCTYPE QtCreatorProject>
|
||||
<!-- Written by QtCreator 2.8.0, 2013-08-29T03:32:50. -->
|
||||
<!-- Written by QtCreator 2.8.1, 2013-08-30T03:38:54. -->
|
||||
<qtcreator>
|
||||
<data>
|
||||
<variable>ProjectExplorer.Project.ActiveTarget</variable>
|
||||
|
||||
@ -31,7 +31,11 @@
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_trj"/>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_trj">
|
||||
<property name="toolTip">
|
||||
<string>Path to component</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_trj">
|
||||
@ -67,7 +71,11 @@
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_statgen"/>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_statgen">
|
||||
<property name="toolTip">
|
||||
<string>Path to component</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_statgen">
|
||||
@ -103,7 +111,11 @@
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_envir"/>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_envir">
|
||||
<property name="toolTip">
|
||||
<string>Path to component</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_envir">
|
||||
@ -139,7 +151,11 @@
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_radf"/>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_radf">
|
||||
<property name="toolTip">
|
||||
<string>Path to component</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_radf">
|
||||
@ -175,7 +191,11 @@
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_trj2pdb"/>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_trj2pdb">
|
||||
<property name="toolTip">
|
||||
<string>Path to component</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_trj2pdb">
|
||||
@ -211,7 +231,11 @@
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_agl"/>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_agl">
|
||||
<property name="toolTip">
|
||||
<string>Path to component</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_agl">
|
||||
@ -254,6 +278,9 @@
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Application language</string>
|
||||
</property>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>English</string>
|
||||
@ -336,6 +363,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Save settings</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Save</string>
|
||||
</property>
|
||||
@ -352,6 +382,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Close window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
|
||||
@ -263,7 +263,7 @@ bool Start_events::start_statgen_analysis(QString mm_statgen_path,
|
||||
for (int i=0; i<16*inter_list.count(); i++)
|
||||
if (inter_list_one[i] != 0.0)
|
||||
inter_list_index.append(i);
|
||||
int files = pow(2*imax+1, inter_list_index.count());
|
||||
int files = pow((float)2*imax+1, inter_list_index.count());
|
||||
|
||||
// exec
|
||||
char file[32];
|
||||
|
||||
@ -38,6 +38,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Save graph</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Save</string>
|
||||
</property>
|
||||
@ -54,6 +57,9 @@
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="toolTip">
|
||||
<string>Close window</string>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
|
||||
Reference in New Issue
Block a user