mirror of
https://github.com/arcan1s/moldyn.git
synced 2026-05-22 15:56:16 +00:00
Reorganization
This commit is contained in:
arcan1s
@@ -0,0 +1,32 @@
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||||
cmake_minimum_required (VERSION 2.8)
|
||||
|
||||
cmake_policy(SET CMP0003 OLD)
|
||||
cmake_policy(SET CMP0011 NEW)
|
||||
cmake_policy(SET CMP0015 NEW)
|
||||
|
||||
# set project name
|
||||
set (PROJECT mathmech)
|
||||
# set additional cmake file
|
||||
include (${PROJECT}.cmake)
|
||||
|
||||
|
||||
# additional options
|
||||
OPTION (WITH_DEBUG_MODE "Build with debug mode" OFF)
|
||||
OPTION (ADD_INCLUDE "Add include files" OFF)
|
||||
|
||||
# set libraries
|
||||
set (LIBRARIES)
|
||||
foreach (LIBRARY ${LIBRARIES})
|
||||
find_library ("${LIBRARY}_FOUND" ${LIBRARY})
|
||||
message (STATUS "Check the ${LIBRARY} is installed: " ${${LIBRARY}_FOUND})
|
||||
if ("${${LIBRARY}_FOUND}" STREQUAL "${LIBRARY}_FOUND-NOTFOUND")
|
||||
message (STATUS "Adding library sources")
|
||||
add_subdirectory (../${LIBRARY} lib/${LIBRARY})
|
||||
endif ()
|
||||
endforeach ()
|
||||
|
||||
# additional targets
|
||||
set (TARGETS "")
|
||||
set (HEADERS "")
|
||||
|
||||
add_subdirectory (${PROJECT_SOURCE_DIR})
|
||||
Executable
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@@ -0,0 +1,31 @@
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||||
# set directories
|
||||
set (PROJECT_BINARY_DIR bin)
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||||
set (PROJECT_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/src)
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||||
set (PROJECT_INCLUDE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/include)
|
||||
set (PROJECT_LIB_DIR ${CMAKE_CURRENT_SOURCE_DIR}/lib)
|
||||
set (PROJECT_RESOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/resources)
|
||||
set (PROJECT_TRANSLATION_DIR ${PROJECT_RESOURCE_DIR}/translations)
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||||
|
||||
# library path
|
||||
link_directories (${PROJECT_LIB_DIR})
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||||
# executable path
|
||||
set (EXECUTABLE_OUTPUT_PATH ${PROJECT_BINARY_DIR})
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||||
|
||||
# verbose
|
||||
set (CMAKE_VERBOSE_MAKEFILE ON)
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||||
|
||||
# flags
|
||||
if ( WITH_DEBUG_MODE )
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||||
add_definitions ( -DDEBUG_MODE=1 )
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||||
endif ()
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||||
if ( CMAKE_COMPILER_IS_GNUCXX )
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||||
set (ADD_CXX_FLAGS "-Wall")
|
||||
set (CMAKE_CXX_FLAGS "-O0 ${ADD_CXX_FLAGS}")
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||||
set (CMAKE_CXX_FLAGS_DEBUG "-g -O0")
|
||||
set (CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG")
|
||||
elseif ( MSVC )
|
||||
set (ADD_CXX_FLAGS "/W4")
|
||||
set (CMAKE_CXX_FLAGS "${ADD_CXX_FLAGS}")
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||||
else ()
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||||
message ("Unknown compiler")
|
||||
endif ()
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||||
@@ -0,0 +1,6 @@
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<!DOCTYPE RCC><RCC version="1.0">
|
||||
<qresource>
|
||||
<file>translations/rus.qm</file>
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||||
<file>translations/eng.qm</file>
|
||||
</qresource>
|
||||
</RCC>
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||||
@@ -0,0 +1 @@
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||||
<ｸdﾊ�箆! ｿ`｡ｽﾝ
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||||
@@ -0,0 +1,378 @@
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||||
<?xml version="1.0" encoding="utf-8"?>
|
||||
<!DOCTYPE TS>
|
||||
<TS version="2.0">
|
||||
<context>
|
||||
<name>AgglWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/agglwindow.cpp" line="37"/>
|
||||
<source>Select file</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/agglwindow.cpp" line="39"/>
|
||||
<source>'statgen' output files (*.dat);;All files (*.*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/agglwindow.cpp" line="137"/>
|
||||
<source>Save file as...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/agglwindow.cpp" line="139"/>
|
||||
<source>Agglomerate files (*.agl);;All files (*.*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>AglAll</name>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="82"/>
|
||||
<location filename="../../src/aglallwindow.cpp" line="83"/>
|
||||
<source>Processing 'agl'...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="207"/>
|
||||
<source>Done</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>AglAllWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="44"/>
|
||||
<source>Select work directory</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="54"/>
|
||||
<source>Select trajectory file</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="56"/>
|
||||
<source>'statgen' output files (*.dat);;All files (*.*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="65"/>
|
||||
<source>Save file as...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="67"/>
|
||||
<source>PDB files (*.pdb);;All files (*.*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>AtomTypesWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="87"/>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="100"/>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="103"/>
|
||||
<source>Add new molecule</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="42"/>
|
||||
<source>Save file as...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="44"/>
|
||||
<source>Atom types files (*.types);;All files (*.*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>ErrorWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="22"/>
|
||||
<source>Work directory does not exists</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="25"/>
|
||||
<source>Input file is not set</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="28"/>
|
||||
<source>Atoms in plane must be different</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="31"/>
|
||||
<source>Atom types file is not set</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="34"/>
|
||||
<source>Output file is not set</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="37"/>
|
||||
<source>Atom type must contain 2 characters</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="40"/>
|
||||
<source>Log file is not set</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="43"/>
|
||||
<source>Component is not found</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="46"/>
|
||||
<source>Atom types is not set</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="49"/>
|
||||
<source>Something wrong</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="52"/>
|
||||
<source>Interactions are not set</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="55"/>
|
||||
<source>Invalid file type</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="58"/>
|
||||
<source>Interaction step is not set</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="61"/>
|
||||
<source>Unknown error</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>MainWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="26"/>
|
||||
<source>Ready</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="236"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="290"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="333"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="376"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="419"/>
|
||||
<source>Select work directory</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="246"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="343"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="429"/>
|
||||
<source>Select trajectory file</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="248"/>
|
||||
<source>All files (*.*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="257"/>
|
||||
<source>Select atom types file</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="259"/>
|
||||
<source>Atom types files (*.types);;All files (*.*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="268"/>
|
||||
<source>Save files as</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="270"/>
|
||||
<source>Mask of trajectory files</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="279"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="322"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="365"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="408"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="462"/>
|
||||
<source>Save log file as...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="281"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="324"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="367"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="410"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="464"/>
|
||||
<source>Log files (*.log)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="300"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="386"/>
|
||||
<source>Select trajectory files</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="302"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="345"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="388"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="431"/>
|
||||
<source>Trajectory files (*.*[0-9])</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="311"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="397"/>
|
||||
<source>Save output file as...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="313"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="399"/>
|
||||
<source>Output files (*.dat)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="354"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="451"/>
|
||||
<source>Save PDB file as...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="356"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="453"/>
|
||||
<source>PDB files (*.pdb)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="440"/>
|
||||
<source>Select agglomerate file</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="442"/>
|
||||
<source>Agglomerate files (*.agl);;All files (*.*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="611"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="612"/>
|
||||
<source>Processing 'trj'...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="622"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="703"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="751"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="821"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="889"/>
|
||||
<source>Done</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="675"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="676"/>
|
||||
<source>Processing 'statgen'...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="741"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="742"/>
|
||||
<source>Processing 'envir'...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="807"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="808"/>
|
||||
<source>Processing 'radf'...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="864"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="865"/>
|
||||
<source>Processing 'agl'...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="869"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="870"/>
|
||||
<source>Processing 'trj2pdb'...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>SettingsWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/settingswindow.cpp" line="185"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="196"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="207"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="218"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="229"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="240"/>
|
||||
<source>Select component</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/settingswindow.cpp" line="187"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="198"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="209"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="220"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="231"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="242"/>
|
||||
<source>All files (*)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>StatgenGraphWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="54"/>
|
||||
<source>N</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="55"/>
|
||||
<source>p</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="72"/>
|
||||
<source>r</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="73"/>
|
||||
<source>g</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="147"/>
|
||||
<source>Save image as...</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="149"/>
|
||||
<source>JPEG file (*.jpeg);;Portable Network Graphics file (*.png);;Bitmap file (*.bmp)</source>
|
||||
<translation type="unfinished"></translation>
|
||||
</message>
|
||||
</context>
|
||||
</TS>
|
||||
Binary file not shown.
@@ -0,0 +1,378 @@
|
||||
<?xml version="1.0" encoding="utf-8"?>
|
||||
<!DOCTYPE TS>
|
||||
<TS version="2.0" language="ru_RU">
|
||||
<context>
|
||||
<name>AgglWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/agglwindow.cpp" line="37"/>
|
||||
<source>Select file</source>
|
||||
<translation>Выбор файла</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/agglwindow.cpp" line="39"/>
|
||||
<source>'statgen' output files (*.dat);;All files (*.*)</source>
|
||||
<translation>Файлы 'statgen' (*.dat);;Все файлы (*.*)</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/agglwindow.cpp" line="137"/>
|
||||
<source>Save file as...</source>
|
||||
<translation>Сохранить файл как...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/agglwindow.cpp" line="139"/>
|
||||
<source>Agglomerate files (*.agl);;All files (*.*)</source>
|
||||
<translation>Файл с агломератом (*.agl);Все файлы (*.*)</translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>AglAll</name>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="82"/>
|
||||
<location filename="../../src/aglallwindow.cpp" line="83"/>
|
||||
<source>Processing 'agl'...</source>
|
||||
<translation>Выполняется 'agl'...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="207"/>
|
||||
<source>Done</source>
|
||||
<translation>Готово</translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>AglAllWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="44"/>
|
||||
<source>Select work directory</source>
|
||||
<translation>Выбор рабочей директории</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="54"/>
|
||||
<source>Select trajectory file</source>
|
||||
<translation>Выбор файла траектории</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="56"/>
|
||||
<source>'statgen' output files (*.dat);;All files (*.*)</source>
|
||||
<translation>Файлы 'statgen' (*.dat);;Все файлы (*.*)</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="65"/>
|
||||
<source>Save file as...</source>
|
||||
<translation>Сохранить файл как...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/aglallwindow.cpp" line="67"/>
|
||||
<source>PDB files (*.pdb);;All files (*.*)</source>
|
||||
<translation>PDB файлы (*.pdb);;Все файлы (*.*)</translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>AtomTypesWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="87"/>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="100"/>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="103"/>
|
||||
<source>Add new molecule</source>
|
||||
<translation>Добавить новую молекулу</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="42"/>
|
||||
<source>Save file as...</source>
|
||||
<translation>Сохранить файл как...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/atomtypeswindow.cpp" line="44"/>
|
||||
<source>Atom types files (*.types);;All files (*.*)</source>
|
||||
<translation>Файл типов атомов (*.types);;Все файлы (*.*)</translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>ErrorWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="22"/>
|
||||
<source>Work directory does not exists</source>
|
||||
<translation>Рабочая директория не существует</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="25"/>
|
||||
<source>Input file is not set</source>
|
||||
<translation>Входной файл не задан</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="28"/>
|
||||
<source>Atoms in plane must be different</source>
|
||||
<translation>Атомы, образующие плоскость, должны быть различными</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="31"/>
|
||||
<source>Atom types file is not set</source>
|
||||
<translation>Типы атомов не заданы</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="34"/>
|
||||
<source>Output file is not set</source>
|
||||
<translation>Выходной файл не задан</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="37"/>
|
||||
<source>Atom type must contain 2 characters</source>
|
||||
<translation>Тип атома должен содержать 2 символа</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="40"/>
|
||||
<source>Log file is not set</source>
|
||||
<translation>Лог файл не задан</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="43"/>
|
||||
<source>Component is not found</source>
|
||||
<translation>Компонент не найден</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="46"/>
|
||||
<source>Atom types is not set</source>
|
||||
<translation>Тип атома не задан</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="49"/>
|
||||
<source>Something wrong</source>
|
||||
<translation>Что то не так</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="52"/>
|
||||
<source>Interactions are not set</source>
|
||||
<translation>Взаимодействия не заданы</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="55"/>
|
||||
<source>Invalid file type</source>
|
||||
<translation>Неправильный тип файла</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="58"/>
|
||||
<source>Interaction step is not set</source>
|
||||
<translation>Шаг взаимодействия не задан</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/errorwindow.cpp" line="61"/>
|
||||
<source>Unknown error</source>
|
||||
<translation>Неизвестная ошибка</translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>MainWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="26"/>
|
||||
<source>Ready</source>
|
||||
<translation>Готов</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="236"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="290"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="333"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="376"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="419"/>
|
||||
<source>Select work directory</source>
|
||||
<translation>Выбор рабочей директории</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="246"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="343"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="429"/>
|
||||
<source>Select trajectory file</source>
|
||||
<translation>Выбор файла траектории</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="248"/>
|
||||
<source>All files (*.*)</source>
|
||||
<translation>Все файлы (*.*)</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="257"/>
|
||||
<source>Select atom types file</source>
|
||||
<translation>Выбор файла типов атомов</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="259"/>
|
||||
<source>Atom types files (*.types);;All files (*.*)</source>
|
||||
<translation>Файл типов атомов (*.types);;Все файлы (*.*)</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="268"/>
|
||||
<source>Save files as</source>
|
||||
<translation>Сохранить файл как...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="270"/>
|
||||
<source>Mask of trajectory files</source>
|
||||
<translation>Маска файлов траектории</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="279"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="322"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="365"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="408"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="462"/>
|
||||
<source>Save log file as...</source>
|
||||
<translation>Сохранить лог как...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="281"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="324"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="367"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="410"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="464"/>
|
||||
<source>Log files (*.log)</source>
|
||||
<translation>Лог (*.log)</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="300"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="386"/>
|
||||
<source>Select trajectory files</source>
|
||||
<translation>Выбор файла траектории</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="302"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="345"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="388"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="431"/>
|
||||
<source>Trajectory files (*.*[0-9])</source>
|
||||
<translation>Файлы траектории (*.*[0-9])</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="311"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="397"/>
|
||||
<source>Save output file as...</source>
|
||||
<translation>Сохранить файл как...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="313"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="399"/>
|
||||
<source>Output files (*.dat)</source>
|
||||
<translation>Выходной файл (*.dat)</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="354"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="451"/>
|
||||
<source>Save PDB file as...</source>
|
||||
<translation>Сохранить PDB как...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="356"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="453"/>
|
||||
<source>PDB files (*.pdb)</source>
|
||||
<translation>PDB файл (*.pdb)</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="440"/>
|
||||
<source>Select agglomerate file</source>
|
||||
<translation>Выбор файла с агломератом</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="442"/>
|
||||
<source>Agglomerate files (*.agl);;All files (*.*)</source>
|
||||
<translation>Файл с агломератом (*.agl);Все файлы (*.*)</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="611"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="612"/>
|
||||
<source>Processing 'trj'...</source>
|
||||
<translation>Выполняется 'trj'...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="622"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="703"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="751"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="821"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="889"/>
|
||||
<source>Done</source>
|
||||
<translation>Готово</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="675"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="676"/>
|
||||
<source>Processing 'statgen'...</source>
|
||||
<translation>Выполняется 'statgen'...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="741"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="742"/>
|
||||
<source>Processing 'envir'...</source>
|
||||
<translation>Выполняется 'envir'...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="807"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="808"/>
|
||||
<source>Processing 'radf'...</source>
|
||||
<translation>Выполняется 'radf'...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="864"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="865"/>
|
||||
<source>Processing 'agl'...</source>
|
||||
<translation>Выполняется 'agl'...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/mainwindow.cpp" line="869"/>
|
||||
<location filename="../../src/mainwindow.cpp" line="870"/>
|
||||
<source>Processing 'trj2pdb'...</source>
|
||||
<translation>Выполняется 'trj2pdb'...</translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>SettingsWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/settingswindow.cpp" line="185"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="196"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="207"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="218"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="229"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="240"/>
|
||||
<source>Select component</source>
|
||||
<translation>Выбор компонента</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/settingswindow.cpp" line="187"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="198"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="209"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="220"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="231"/>
|
||||
<location filename="../../src/settingswindow.cpp" line="242"/>
|
||||
<source>All files (*)</source>
|
||||
<translation>Все файлы (*)</translation>
|
||||
</message>
|
||||
</context>
|
||||
<context>
|
||||
<name>StatgenGraphWindow</name>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="54"/>
|
||||
<source>N</source>
|
||||
<translation>N</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="55"/>
|
||||
<source>p</source>
|
||||
<translation>p</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="72"/>
|
||||
<source>r</source>
|
||||
<translation>r</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="73"/>
|
||||
<source>g</source>
|
||||
<translation>g</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="147"/>
|
||||
<source>Save image as...</source>
|
||||
<translation>Сохранить изображение как...</translation>
|
||||
</message>
|
||||
<message>
|
||||
<location filename="../../src/statgengraphwindow.cpp" line="149"/>
|
||||
<source>JPEG file (*.jpeg);;Portable Network Graphics file (*.png);;Bitmap file (*.bmp)</source>
|
||||
<translation>JPEG (*.jpeg);;Portable Network Graphics (*.png);;Bitmap (*.bmp)</translation>
|
||||
</message>
|
||||
</context>
|
||||
</TS>
|
||||
@@ -0,0 +1,67 @@
|
||||
set (PROJECT_VERSION_MAJOR 1)
|
||||
set (PROJECT_VERSION_MINOR 0)
|
||||
set (PROJECT_VERSION_PATCH 0)
|
||||
set (PROJECT_VERSION ${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR}.${PROJECT_VERSION_PATCH})
|
||||
|
||||
message (STATUS "${PROJECT}: Version ${PROJECT_VERSION}")
|
||||
|
||||
# set files
|
||||
file (GLOB SOURCES *.cpp)
|
||||
file (GLOB HEADERS *.h)
|
||||
file (GLOB FORMS *.ui)
|
||||
# set library
|
||||
if (CMAKE_COMPILER_IS_GNUCXX)
|
||||
set (LIBRARIES m qwt)
|
||||
else ()
|
||||
set (LIBRARIES qwt)
|
||||
endif()
|
||||
set (LANGUAGES
|
||||
eng
|
||||
rus)
|
||||
set (RESOURCES ${PROJECT_RESOURCE_DIR}/resources.qrc)
|
||||
|
||||
message (STATUS "SOURCES: ${SOURCES}")
|
||||
message (STATUS "HEADERS: ${HEADERS}")
|
||||
message (STATUS "FORMS: ${FORMS}")
|
||||
|
||||
|
||||
# compile
|
||||
project (${PROJECT})
|
||||
# include_path
|
||||
include_directories (${PROJECT_INCLUDE_DIR}/${PROJECT}
|
||||
${PROJECT_SOURCE_DIR}
|
||||
${CMAKE_CURRENT_BINARY_DIR})
|
||||
|
||||
find_package (Qt4 REQUIRED)
|
||||
include (${QT_USE_FILE})
|
||||
qt4_add_resources (QRC_SOURCES ${RESOURCES})
|
||||
qt4_wrap_cpp (MOC_SOURCES ${HEADERS})
|
||||
qt4_wrap_ui (UI_HEADERS ${FORMS})
|
||||
foreach (LANGUAGE ${LANGUAGES})
|
||||
set (TS ${PROJECT_TRANSLATION_DIR}/${LANGUAGE}.ts)
|
||||
set (QM ${PROJECT_TRANSLATION_DIR}/${LANGUAGE}.qm)
|
||||
set (TRANSLATIONS ${TRANSLATIONS} ${TS})
|
||||
set (TRANSLATIONS_BINARY ${TRANSLATIONS_BINARY} ${QM})
|
||||
add_custom_command (
|
||||
OUTPUT ${QM}
|
||||
COMMAND ${QT_LRELEASE_EXECUTABLE} ${TS}
|
||||
MAIN_DEPENDENCY ${TS})
|
||||
endforeach()
|
||||
add_custom_target (
|
||||
translations
|
||||
COMMAND ${QT_LUPDATE_EXECUTABLE} ${HEADERS} ${SOURCES} -ts ${TRANSLATIONS})
|
||||
add_custom_command (
|
||||
TARGET translations
|
||||
COMMAND ${QT_LRELEASE_EXECUTABLE} ${TRANSLATIONS})
|
||||
|
||||
source_group ("Header Files" FILES ${HEADERS})
|
||||
source_group ("Source Files" FILES ${SOURCES})
|
||||
source_group ("Generated Files" FILES ${MOC_SOURCES})
|
||||
source_group ("Resource Files" FILES ${QRC_SOURCES})
|
||||
|
||||
add_executable (${PROJECT} WIN32 ${UI_HEADERS} ${HEADERS} ${SOURCES} ${MOC_SOURCES} ${QRC_SOURCES} ${TRANSLATIONS})
|
||||
|
||||
target_link_libraries (${PROJECT} ${LIBRARIES} ${QT_LIBRARIES} ${QT_QTMAIN_LIBRARY})
|
||||
|
||||
# install properties
|
||||
INSTALL (TARGETS ${PROJECT} DESTINATION bin)
|
||||
@@ -0,0 +1,429 @@
|
||||
#############################################################################
|
||||
# Makefile for building: mathmech
|
||||
# Generated by qmake (2.01a) (Qt 4.8.5) on: ?? ??? 23 22:01:14 2013
|
||||
# Project: mathmech.pro
|
||||
# Template: app
|
||||
# Command: /usr/bin/qmake-qt4 -o Makefile mathmech.pro
|
||||
#############################################################################
|
||||
|
||||
####### Compiler, tools and options
|
||||
|
||||
CC = gcc
|
||||
CXX = g++
|
||||
DEFINES = -DQWT_DLL -DQT_NO_DEBUG -DQT_SVG_LIB -DQT_GUI_LIB -DQT_CORE_LIB -DQT_SHARED
|
||||
CFLAGS = -pipe -march=x86-64 -mtune=generic -O2 -pipe -fstack-protector --param=ssp-buffer-size=4 -Wall -W -D_REENTRANT $(DEFINES)
|
||||
CXXFLAGS = -pipe -march=x86-64 -mtune=generic -O2 -pipe -fstack-protector --param=ssp-buffer-size=4 -Wall -W -D_REENTRANT $(DEFINES)
|
||||
INCPATH = -I/usr/share/qt4/mkspecs/linux-g++ -I. -I/usr/include/qt4/QtCore -I/usr/include/qt4/QtGui -I/usr/include/qt4/QtSvg -I/usr/include/qt4 -I. -I/usr/include/qwt -I. -I.
|
||||
LINK = g++
|
||||
LFLAGS = -Wl,-O1,--sort-common,--as-needed,-z,relro -Wl,-O1 -lrt
|
||||
LIBS = $(SUBLIBS) -L/usr/lib -L/usr/lib -lqwt -lQtSvg -lQtGui -lQtCore -lpthread
|
||||
AR = ar cqs
|
||||
RANLIB =
|
||||
QMAKE = /usr/bin/qmake-qt4
|
||||
TAR = tar -cf
|
||||
COMPRESS = gzip -9f
|
||||
COPY = cp -f
|
||||
SED = sed
|
||||
COPY_FILE = $(COPY)
|
||||
COPY_DIR = $(COPY) -r
|
||||
STRIP = strip
|
||||
INSTALL_FILE = install -m 644 -p
|
||||
INSTALL_DIR = $(COPY_DIR)
|
||||
INSTALL_PROGRAM = install -m 755 -p
|
||||
DEL_FILE = rm -f
|
||||
SYMLINK = ln -f -s
|
||||
DEL_DIR = rmdir
|
||||
MOVE = mv -f
|
||||
CHK_DIR_EXISTS= test -d
|
||||
MKDIR = mkdir -p
|
||||
|
||||
####### Output directory
|
||||
|
||||
OBJECTS_DIR = ./
|
||||
|
||||
####### Files
|
||||
|
||||
SOURCES = main.cpp \
|
||||
mainwindow.cpp \
|
||||
errorwindow.cpp \
|
||||
clear_items.cpp \
|
||||
start_events.cpp \
|
||||
update_fields.cpp \
|
||||
atomtypeswindow.cpp \
|
||||
agglwindow.cpp \
|
||||
aboutwindow.cpp \
|
||||
statgengraphwindow.cpp \
|
||||
settingswindow.cpp \
|
||||
aglallwindow.cpp moc_mainwindow.cpp \
|
||||
moc_errorwindow.cpp \
|
||||
moc_clear_items.cpp \
|
||||
moc_start_events.cpp \
|
||||
moc_update_fields.cpp \
|
||||
moc_atomtypeswindow.cpp \
|
||||
moc_agglwindow.cpp \
|
||||
moc_aboutwindow.cpp \
|
||||
moc_statgengraphwindow.cpp \
|
||||
moc_settingswindow.cpp \
|
||||
moc_aglallwindow.cpp
|
||||
OBJECTS = main.o \
|
||||
mainwindow.o \
|
||||
errorwindow.o \
|
||||
clear_items.o \
|
||||
start_events.o \
|
||||
update_fields.o \
|
||||
atomtypeswindow.o \
|
||||
agglwindow.o \
|
||||
aboutwindow.o \
|
||||
statgengraphwindow.o \
|
||||
settingswindow.o \
|
||||
aglallwindow.o \
|
||||
moc_mainwindow.o \
|
||||
moc_errorwindow.o \
|
||||
moc_clear_items.o \
|
||||
moc_start_events.o \
|
||||
moc_update_fields.o \
|
||||
moc_atomtypeswindow.o \
|
||||
moc_agglwindow.o \
|
||||
moc_aboutwindow.o \
|
||||
moc_statgengraphwindow.o \
|
||||
moc_settingswindow.o \
|
||||
moc_aglallwindow.o
|
||||
DIST = /usr/share/qt4/mkspecs/common/unix.conf \
|
||||
/usr/share/qt4/mkspecs/common/linux.conf \
|
||||
/usr/share/qt4/mkspecs/common/gcc-base.conf \
|
||||
/usr/share/qt4/mkspecs/common/gcc-base-unix.conf \
|
||||
/usr/share/qt4/mkspecs/common/g++-base.conf \
|
||||
/usr/share/qt4/mkspecs/common/g++-unix.conf \
|
||||
/usr/share/qt4/mkspecs/qconfig.pri \
|
||||
/usr/share/qt4/mkspecs/modules/qt_phonon.pri \
|
||||
/usr/share/qt4/mkspecs/modules/qt_webkit.pri \
|
||||
/usr/share/qt4/mkspecs/features/qt_functions.prf \
|
||||
/usr/share/qt4/mkspecs/features/qt_config.prf \
|
||||
/usr/share/qt4/mkspecs/features/exclusive_builds.prf \
|
||||
/usr/share/qt4/mkspecs/features/default_pre.prf \
|
||||
/usr/share/qt4/mkspecs/features/release.prf \
|
||||
/usr/share/qt4/mkspecs/features/default_post.prf \
|
||||
/usr/share/qt4/mkspecs/features/qwtconfig.pri \
|
||||
/usr/share/qt4/mkspecs/features/qwtfunctions.pri \
|
||||
/usr/share/qt4/mkspecs/features/qwt.prf \
|
||||
/usr/share/qt4/mkspecs/features/shared.prf \
|
||||
/usr/share/qt4/mkspecs/features/unix/gdb_dwarf_index.prf \
|
||||
/usr/share/qt4/mkspecs/features/warn_on.prf \
|
||||
/usr/share/qt4/mkspecs/features/qt.prf \
|
||||
/usr/share/qt4/mkspecs/features/unix/thread.prf \
|
||||
/usr/share/qt4/mkspecs/features/moc.prf \
|
||||
/usr/share/qt4/mkspecs/features/resources.prf \
|
||||
/usr/share/qt4/mkspecs/features/uic.prf \
|
||||
/usr/share/qt4/mkspecs/features/yacc.prf \
|
||||
/usr/share/qt4/mkspecs/features/lex.prf \
|
||||
/usr/share/qt4/mkspecs/features/include_source_dir.prf \
|
||||
mathmech.pro
|
||||
QMAKE_TARGET = mathmech
|
||||
DESTDIR =
|
||||
TARGET = mathmech
|
||||
|
||||
first: all
|
||||
####### Implicit rules
|
||||
|
||||
.SUFFIXES: .o .c .cpp .cc .cxx .C
|
||||
|
||||
.cpp.o:
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o "$@" "$<"
|
||||
|
||||
.cc.o:
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o "$@" "$<"
|
||||
|
||||
.cxx.o:
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o "$@" "$<"
|
||||
|
||||
.C.o:
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o "$@" "$<"
|
||||
|
||||
.c.o:
|
||||
$(CC) -c $(CFLAGS) $(INCPATH) -o "$@" "$<"
|
||||
|
||||
####### Build rules
|
||||
|
||||
all: Makefile $(TARGET)
|
||||
|
||||
$(TARGET): ui_mainwindow.h ui_errorwindow.h ui_atomtypeswindow.h ui_agglwindow.h ui_aboutwindow.h ui_statgengraphwindow.h ui_settingswindow.h ui_aglallwindow.h $(OBJECTS)
|
||||
$(LINK) $(LFLAGS) -o $(TARGET) $(OBJECTS) $(OBJCOMP) $(LIBS)
|
||||
|
||||
Makefile: mathmech.pro /usr/share/qt4/mkspecs/linux-g++/qmake.conf /usr/share/qt4/mkspecs/common/unix.conf \
|
||||
/usr/share/qt4/mkspecs/common/linux.conf \
|
||||
/usr/share/qt4/mkspecs/common/gcc-base.conf \
|
||||
/usr/share/qt4/mkspecs/common/gcc-base-unix.conf \
|
||||
/usr/share/qt4/mkspecs/common/g++-base.conf \
|
||||
/usr/share/qt4/mkspecs/common/g++-unix.conf \
|
||||
/usr/share/qt4/mkspecs/qconfig.pri \
|
||||
/usr/share/qt4/mkspecs/modules/qt_phonon.pri \
|
||||
/usr/share/qt4/mkspecs/modules/qt_webkit.pri \
|
||||
/usr/share/qt4/mkspecs/features/qt_functions.prf \
|
||||
/usr/share/qt4/mkspecs/features/qt_config.prf \
|
||||
/usr/share/qt4/mkspecs/features/exclusive_builds.prf \
|
||||
/usr/share/qt4/mkspecs/features/default_pre.prf \
|
||||
/usr/share/qt4/mkspecs/features/release.prf \
|
||||
/usr/share/qt4/mkspecs/features/default_post.prf \
|
||||
/usr/share/qt4/mkspecs/features/qwtconfig.pri \
|
||||
/usr/share/qt4/mkspecs/features/qwtfunctions.pri \
|
||||
/usr/share/qt4/mkspecs/features/qwt.prf \
|
||||
/usr/share/qt4/mkspecs/features/shared.prf \
|
||||
/usr/share/qt4/mkspecs/features/unix/gdb_dwarf_index.prf \
|
||||
/usr/share/qt4/mkspecs/features/warn_on.prf \
|
||||
/usr/share/qt4/mkspecs/features/qt.prf \
|
||||
/usr/share/qt4/mkspecs/features/unix/thread.prf \
|
||||
/usr/share/qt4/mkspecs/features/moc.prf \
|
||||
/usr/share/qt4/mkspecs/features/resources.prf \
|
||||
/usr/share/qt4/mkspecs/features/uic.prf \
|
||||
/usr/share/qt4/mkspecs/features/yacc.prf \
|
||||
/usr/share/qt4/mkspecs/features/lex.prf \
|
||||
/usr/share/qt4/mkspecs/features/include_source_dir.prf \
|
||||
/usr/lib/libQtSvg.prl \
|
||||
/usr/lib/libQtGui.prl \
|
||||
/usr/lib/libQtCore.prl
|
||||
$(QMAKE) -o Makefile mathmech.pro
|
||||
/usr/share/qt4/mkspecs/common/unix.conf:
|
||||
/usr/share/qt4/mkspecs/common/linux.conf:
|
||||
/usr/share/qt4/mkspecs/common/gcc-base.conf:
|
||||
/usr/share/qt4/mkspecs/common/gcc-base-unix.conf:
|
||||
/usr/share/qt4/mkspecs/common/g++-base.conf:
|
||||
/usr/share/qt4/mkspecs/common/g++-unix.conf:
|
||||
/usr/share/qt4/mkspecs/qconfig.pri:
|
||||
/usr/share/qt4/mkspecs/modules/qt_phonon.pri:
|
||||
/usr/share/qt4/mkspecs/modules/qt_webkit.pri:
|
||||
/usr/share/qt4/mkspecs/features/qt_functions.prf:
|
||||
/usr/share/qt4/mkspecs/features/qt_config.prf:
|
||||
/usr/share/qt4/mkspecs/features/exclusive_builds.prf:
|
||||
/usr/share/qt4/mkspecs/features/default_pre.prf:
|
||||
/usr/share/qt4/mkspecs/features/release.prf:
|
||||
/usr/share/qt4/mkspecs/features/default_post.prf:
|
||||
/usr/share/qt4/mkspecs/features/qwtconfig.pri:
|
||||
/usr/share/qt4/mkspecs/features/qwtfunctions.pri:
|
||||
/usr/share/qt4/mkspecs/features/qwt.prf:
|
||||
/usr/share/qt4/mkspecs/features/shared.prf:
|
||||
/usr/share/qt4/mkspecs/features/unix/gdb_dwarf_index.prf:
|
||||
/usr/share/qt4/mkspecs/features/warn_on.prf:
|
||||
/usr/share/qt4/mkspecs/features/qt.prf:
|
||||
/usr/share/qt4/mkspecs/features/unix/thread.prf:
|
||||
/usr/share/qt4/mkspecs/features/moc.prf:
|
||||
/usr/share/qt4/mkspecs/features/resources.prf:
|
||||
/usr/share/qt4/mkspecs/features/uic.prf:
|
||||
/usr/share/qt4/mkspecs/features/yacc.prf:
|
||||
/usr/share/qt4/mkspecs/features/lex.prf:
|
||||
/usr/share/qt4/mkspecs/features/include_source_dir.prf:
|
||||
/usr/lib/libQtSvg.prl:
|
||||
/usr/lib/libQtGui.prl:
|
||||
/usr/lib/libQtCore.prl:
|
||||
qmake: FORCE
|
||||
@$(QMAKE) -o Makefile mathmech.pro
|
||||
|
||||
dist:
|
||||
@$(CHK_DIR_EXISTS) .tmp/mathmech1.0.0 || $(MKDIR) .tmp/mathmech1.0.0
|
||||
$(COPY_FILE) --parents $(SOURCES) $(DIST) .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.h errorwindow.h clear_items.h start_events.h update_fields.h atomtypeswindow.h agglwindow.h aboutwindow.h statgengraphwindow.h settingswindow.h aglallwindow.h .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents main.cpp mainwindow.cpp errorwindow.cpp clear_items.cpp start_events.cpp update_fields.cpp atomtypeswindow.cpp agglwindow.cpp aboutwindow.cpp statgengraphwindow.cpp settingswindow.cpp aglallwindow.cpp .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.ui errorwindow.ui atomtypeswindow.ui agglwindow.ui aboutwindow.ui statgengraphwindow.ui settingswindow.ui aglallwindow.ui .tmp/mathmech1.0.0/ && (cd `dirname .tmp/mathmech1.0.0` && $(TAR) mathmech1.0.0.tar mathmech1.0.0 && $(COMPRESS) mathmech1.0.0.tar) && $(MOVE) `dirname .tmp/mathmech1.0.0`/mathmech1.0.0.tar.gz . && $(DEL_FILE) -r .tmp/mathmech1.0.0
|
||||
|
||||
|
||||
clean:compiler_clean
|
||||
-$(DEL_FILE) $(OBJECTS)
|
||||
-$(DEL_FILE) *~ core *.core
|
||||
|
||||
|
||||
####### Sub-libraries
|
||||
|
||||
distclean: clean
|
||||
-$(DEL_FILE) $(TARGET)
|
||||
-$(DEL_FILE) Makefile
|
||||
|
||||
|
||||
check: first
|
||||
|
||||
mocclean: compiler_moc_header_clean compiler_moc_source_clean
|
||||
|
||||
mocables: compiler_moc_header_make_all compiler_moc_source_make_all
|
||||
|
||||
compiler_moc_header_make_all: moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp moc_update_fields.cpp moc_atomtypeswindow.cpp moc_agglwindow.cpp moc_aboutwindow.cpp moc_statgengraphwindow.cpp moc_settingswindow.cpp moc_aglallwindow.cpp
|
||||
compiler_moc_header_clean:
|
||||
-$(DEL_FILE) moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp moc_update_fields.cpp moc_atomtypeswindow.cpp moc_agglwindow.cpp moc_aboutwindow.cpp moc_statgengraphwindow.cpp moc_settingswindow.cpp moc_aglallwindow.cpp
|
||||
moc_mainwindow.cpp: mainwindow.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) mainwindow.h -o moc_mainwindow.cpp
|
||||
|
||||
moc_errorwindow.cpp: errorwindow.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) errorwindow.h -o moc_errorwindow.cpp
|
||||
|
||||
moc_clear_items.cpp: clear_items.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) clear_items.h -o moc_clear_items.cpp
|
||||
|
||||
moc_start_events.cpp: start_events.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) start_events.h -o moc_start_events.cpp
|
||||
|
||||
moc_update_fields.cpp: update_fields.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) update_fields.h -o moc_update_fields.cpp
|
||||
|
||||
moc_atomtypeswindow.cpp: atomtypeswindow.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) atomtypeswindow.h -o moc_atomtypeswindow.cpp
|
||||
|
||||
moc_agglwindow.cpp: agglwindow.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) agglwindow.h -o moc_agglwindow.cpp
|
||||
|
||||
moc_aboutwindow.cpp: aboutwindow.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) aboutwindow.h -o moc_aboutwindow.cpp
|
||||
|
||||
moc_statgengraphwindow.cpp: statgengraphwindow.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) statgengraphwindow.h -o moc_statgengraphwindow.cpp
|
||||
|
||||
moc_settingswindow.cpp: settingswindow.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) settingswindow.h -o moc_settingswindow.cpp
|
||||
|
||||
moc_aglallwindow.cpp: aglallwindow.h
|
||||
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) aglallwindow.h -o moc_aglallwindow.cpp
|
||||
|
||||
compiler_rcc_make_all:
|
||||
compiler_rcc_clean:
|
||||
compiler_image_collection_make_all: qmake_image_collection.cpp
|
||||
compiler_image_collection_clean:
|
||||
-$(DEL_FILE) qmake_image_collection.cpp
|
||||
compiler_moc_source_make_all:
|
||||
compiler_moc_source_clean:
|
||||
compiler_uic_make_all: ui_mainwindow.h ui_errorwindow.h ui_atomtypeswindow.h ui_agglwindow.h ui_aboutwindow.h ui_statgengraphwindow.h ui_settingswindow.h ui_aglallwindow.h
|
||||
compiler_uic_clean:
|
||||
-$(DEL_FILE) ui_mainwindow.h ui_errorwindow.h ui_atomtypeswindow.h ui_agglwindow.h ui_aboutwindow.h ui_statgengraphwindow.h ui_settingswindow.h ui_aglallwindow.h
|
||||
ui_mainwindow.h: mainwindow.ui
|
||||
/usr/lib/qt4/bin/uic mainwindow.ui -o ui_mainwindow.h
|
||||
|
||||
ui_errorwindow.h: errorwindow.ui
|
||||
/usr/lib/qt4/bin/uic errorwindow.ui -o ui_errorwindow.h
|
||||
|
||||
ui_atomtypeswindow.h: atomtypeswindow.ui
|
||||
/usr/lib/qt4/bin/uic atomtypeswindow.ui -o ui_atomtypeswindow.h
|
||||
|
||||
ui_agglwindow.h: agglwindow.ui
|
||||
/usr/lib/qt4/bin/uic agglwindow.ui -o ui_agglwindow.h
|
||||
|
||||
ui_aboutwindow.h: aboutwindow.ui
|
||||
/usr/lib/qt4/bin/uic aboutwindow.ui -o ui_aboutwindow.h
|
||||
|
||||
ui_statgengraphwindow.h: statgengraphwindow.ui
|
||||
/usr/lib/qt4/bin/uic statgengraphwindow.ui -o ui_statgengraphwindow.h
|
||||
|
||||
ui_settingswindow.h: settingswindow.ui
|
||||
/usr/lib/qt4/bin/uic settingswindow.ui -o ui_settingswindow.h
|
||||
|
||||
ui_aglallwindow.h: aglallwindow.ui
|
||||
/usr/lib/qt4/bin/uic aglallwindow.ui -o ui_aglallwindow.h
|
||||
|
||||
compiler_yacc_decl_make_all:
|
||||
compiler_yacc_decl_clean:
|
||||
compiler_yacc_impl_make_all:
|
||||
compiler_yacc_impl_clean:
|
||||
compiler_lex_make_all:
|
||||
compiler_lex_clean:
|
||||
compiler_clean: compiler_moc_header_clean compiler_uic_clean
|
||||
|
||||
####### Compile
|
||||
|
||||
main.o: main.cpp mainwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o main.o main.cpp
|
||||
|
||||
mainwindow.o: mainwindow.cpp aboutwindow.h \
|
||||
agglwindow.h \
|
||||
aglallwindow.h \
|
||||
atomtypeswindow.h \
|
||||
settingswindow.h \
|
||||
clear_items.h \
|
||||
start_events.h \
|
||||
statgengraphwindow.h \
|
||||
update_fields.h \
|
||||
mainwindow.h \
|
||||
ui_mainwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o mainwindow.o mainwindow.cpp
|
||||
|
||||
errorwindow.o: errorwindow.cpp errorwindow.h \
|
||||
ui_errorwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o errorwindow.o errorwindow.cpp
|
||||
|
||||
clear_items.o: clear_items.cpp clear_items.h \
|
||||
mainwindow.h \
|
||||
ui_mainwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o clear_items.o clear_items.cpp
|
||||
|
||||
start_events.o: start_events.cpp mainwindow.h \
|
||||
ui_mainwindow.h \
|
||||
errorwindow.h \
|
||||
start_events.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o start_events.o start_events.cpp
|
||||
|
||||
update_fields.o: update_fields.cpp mainwindow.h \
|
||||
ui_mainwindow.h \
|
||||
update_fields.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o update_fields.o update_fields.cpp
|
||||
|
||||
atomtypeswindow.o: atomtypeswindow.cpp errorwindow.h \
|
||||
atomtypeswindow.h \
|
||||
ui_atomtypeswindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o atomtypeswindow.o atomtypeswindow.cpp
|
||||
|
||||
agglwindow.o: agglwindow.cpp errorwindow.h \
|
||||
agglwindow.h \
|
||||
ui_agglwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o agglwindow.o agglwindow.cpp
|
||||
|
||||
aboutwindow.o: aboutwindow.cpp aboutwindow.h \
|
||||
ui_aboutwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o aboutwindow.o aboutwindow.cpp
|
||||
|
||||
statgengraphwindow.o: statgengraphwindow.cpp statgengraphwindow.h \
|
||||
ui_statgengraphwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o statgengraphwindow.o statgengraphwindow.cpp
|
||||
|
||||
settingswindow.o: settingswindow.cpp errorwindow.h \
|
||||
mainwindow.h \
|
||||
ui_mainwindow.h \
|
||||
settingswindow.h \
|
||||
ui_settingswindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o settingswindow.o settingswindow.cpp
|
||||
|
||||
aglallwindow.o: aglallwindow.cpp errorwindow.h \
|
||||
aglallwindow.h \
|
||||
ui_aglallwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o aglallwindow.o aglallwindow.cpp
|
||||
|
||||
moc_mainwindow.o: moc_mainwindow.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_mainwindow.o moc_mainwindow.cpp
|
||||
|
||||
moc_errorwindow.o: moc_errorwindow.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_errorwindow.o moc_errorwindow.cpp
|
||||
|
||||
moc_clear_items.o: moc_clear_items.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_clear_items.o moc_clear_items.cpp
|
||||
|
||||
moc_start_events.o: moc_start_events.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_start_events.o moc_start_events.cpp
|
||||
|
||||
moc_update_fields.o: moc_update_fields.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_update_fields.o moc_update_fields.cpp
|
||||
|
||||
moc_atomtypeswindow.o: moc_atomtypeswindow.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_atomtypeswindow.o moc_atomtypeswindow.cpp
|
||||
|
||||
moc_agglwindow.o: moc_agglwindow.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_agglwindow.o moc_agglwindow.cpp
|
||||
|
||||
moc_aboutwindow.o: moc_aboutwindow.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_aboutwindow.o moc_aboutwindow.cpp
|
||||
|
||||
moc_statgengraphwindow.o: moc_statgengraphwindow.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_statgengraphwindow.o moc_statgengraphwindow.cpp
|
||||
|
||||
moc_settingswindow.o: moc_settingswindow.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_settingswindow.o moc_settingswindow.cpp
|
||||
|
||||
moc_aglallwindow.o: moc_aglallwindow.cpp
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_aglallwindow.o moc_aglallwindow.cpp
|
||||
|
||||
####### Install
|
||||
|
||||
install: FORCE
|
||||
|
||||
uninstall: FORCE
|
||||
|
||||
FORCE:
|
||||
|
||||
@@ -0,0 +1,23 @@
|
||||
#include <QKeyEvent>
|
||||
|
||||
#include "aboutwindow.h"
|
||||
#include "ui_aboutwindow.h"
|
||||
|
||||
AboutWindow::AboutWindow(QWidget *parent) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::AboutWindow)
|
||||
{
|
||||
ui->setupUi(this);
|
||||
}
|
||||
|
||||
AboutWindow::~AboutWindow()
|
||||
{
|
||||
delete ui;
|
||||
}
|
||||
|
||||
// ESC press event
|
||||
void AboutWindow::keyPressEvent(QKeyEvent *pressedKey)
|
||||
{
|
||||
if (pressedKey->key() == Qt::Key_Escape)
|
||||
close();
|
||||
}
|
||||
@@ -0,0 +1,25 @@
|
||||
#ifndef ABOUTWINDOW_H
|
||||
#define ABOUTWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
|
||||
namespace Ui {
|
||||
class AboutWindow;
|
||||
}
|
||||
|
||||
class AboutWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit AboutWindow(QWidget *parent = 0);
|
||||
~AboutWindow();
|
||||
|
||||
private:
|
||||
Ui::AboutWindow *ui;
|
||||
|
||||
// ESC pressed event
|
||||
void keyPressEvent(QKeyEvent *pressedKey);
|
||||
};
|
||||
|
||||
#endif /* ABOUTWINDOW_H */
|
||||
@@ -0,0 +1,96 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<ui version="4.0">
|
||||
<class>AboutWindow</class>
|
||||
<widget class="QMainWindow" name="AboutWindow">
|
||||
<property name="geometry">
|
||||
<rect>
|
||||
<x>0</x>
|
||||
<y>0</y>
|
||||
<width>383</width>
|
||||
<height>320</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="windowTitle">
|
||||
<string>About</string>
|
||||
</property>
|
||||
<widget class="QWidget" name="centralwidget">
|
||||
<layout class="QVBoxLayout" name="verticalLayout">
|
||||
<item>
|
||||
<widget class="QTextBrowser" name="textBrowser">
|
||||
<property name="html">
|
||||
<string><!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd">
|
||||
<html><head><meta name="qrichtext" content="1" /><style type="text/css">
|
||||
p, li { white-space: pre-wrap; }
|
||||
</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;">
|
||||
<p align="center" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">Mathematical Molecular Mechanics</span></p>
|
||||
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /></p>
|
||||
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">Version:</span> 1.0.0</p>
|
||||
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">License:</span> GPL</p>
|
||||
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /></p>
|
||||
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">Author:</span> Evgeniy Alekseev</p>
|
||||
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">E-mail:</span> esalexeev@gmail.com</p>
|
||||
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /></p>
|
||||
<p align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Graphical user interface for &quot;mathmech&quot; program pack.</p></body></html></string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="about_layout_buttons">
|
||||
<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="about_pushButton_close">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>80</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
</layout>
|
||||
</item>
|
||||
</layout>
|
||||
</widget>
|
||||
</widget>
|
||||
<tabstops>
|
||||
<tabstop>textBrowser</tabstop>
|
||||
<tabstop>about_pushButton_close</tabstop>
|
||||
</tabstops>
|
||||
<resources/>
|
||||
<connections>
|
||||
<connection>
|
||||
<sender>about_pushButton_close</sender>
|
||||
<signal>clicked()</signal>
|
||||
<receiver>AboutWindow</receiver>
|
||||
<slot>close()</slot>
|
||||
<hints>
|
||||
<hint type="sourcelabel">
|
||||
<x>358</x>
|
||||
<y>303</y>
|
||||
</hint>
|
||||
<hint type="destinationlabel">
|
||||
<x>358</x>
|
||||
<y>314</y>
|
||||
</hint>
|
||||
</hints>
|
||||
</connection>
|
||||
</connections>
|
||||
</ui>
|
||||
@@ -0,0 +1,185 @@
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
#include <QTextStream>
|
||||
|
||||
#include "errorwindow.h"
|
||||
|
||||
#include "agglwindow.h"
|
||||
#include "ui_agglwindow.h"
|
||||
|
||||
AgglWindow::AgglWindow(QWidget *parent, QString inputfile) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::AgglWindow)
|
||||
{
|
||||
ui->setupUi(this);
|
||||
|
||||
ui->agl_lineEdit_input->setText(inputfile);
|
||||
}
|
||||
|
||||
AgglWindow::~AgglWindow()
|
||||
{
|
||||
delete ui;
|
||||
}
|
||||
|
||||
// ESC press event
|
||||
void AgglWindow::keyPressEvent(QKeyEvent *pressedKey)
|
||||
{
|
||||
if (pressedKey->key() == Qt::Key_Escape)
|
||||
close();
|
||||
}
|
||||
|
||||
// events
|
||||
void AgglWindow::on_agl_pushButton_input_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select file"),
|
||||
QDir::currentPath(),
|
||||
tr("'statgen' output files (*.dat);;All files (*.*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->agl_lineEdit_input->setText(filename);
|
||||
}
|
||||
|
||||
void AgglWindow::on_pushButton_clicked()
|
||||
{
|
||||
errorwin = new ErrorWindow(this);
|
||||
|
||||
QString input = ui->agl_lineEdit_input->text();
|
||||
QString tmp_str;
|
||||
QFile inp_agl(input);
|
||||
bool exists = inp_agl.open(QIODevice::ReadOnly);
|
||||
if ((input == "") || (!exists))
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
tmp_str = QString(inp_agl.readLine());
|
||||
if (!tmp_str.contains(QString("statgen")))
|
||||
{
|
||||
errorwin->set_message(11);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
|
||||
while (!tmp_str.contains(QString("END")))
|
||||
tmp_str = QString(inp_agl.readLine());
|
||||
|
||||
QStringList cur_aggl_mol, one_file_aggl, one_file_aggl_mol;
|
||||
int mol;
|
||||
while (!tmp_str.contains(QString("SUMMARY STATISTIC")))
|
||||
{
|
||||
tmp_str = QString(inp_agl.readLine());
|
||||
if (tmp_str.contains(QString("FILE=")))
|
||||
{
|
||||
inp_file.append(tmp_str.split(QString("FILE="), QString::SkipEmptyParts)[0].
|
||||
split(QString("\n"), QString::SkipEmptyParts)[0]);
|
||||
aggl.append(one_file_aggl.join(QString(";")));
|
||||
one_file_aggl.clear();
|
||||
aggl_mol.append(one_file_aggl_mol.join(QString(";")));
|
||||
one_file_aggl_mol.clear();
|
||||
}
|
||||
else if (tmp_str.contains(QString("AGL=")))
|
||||
{
|
||||
cur_aggl_mol.clear();
|
||||
mol = tmp_str.split('=')[1].toInt();
|
||||
one_file_aggl.append(tmp_str.split(QString("AGL="), QString::SkipEmptyParts)[0].
|
||||
split(QString("\n"), QString::SkipEmptyParts)[0]);
|
||||
for (int i=0; i<mol; i++)
|
||||
{
|
||||
tmp_str = QString(inp_agl.readLine());
|
||||
cur_aggl_mol.append(tmp_str);
|
||||
}
|
||||
one_file_aggl_mol.append(cur_aggl_mol.join(QString("")));
|
||||
}
|
||||
}
|
||||
aggl.append(one_file_aggl.join(QString(";")));
|
||||
one_file_aggl.clear();
|
||||
aggl.removeFirst();
|
||||
aggl_mol.append(one_file_aggl_mol.join(QString(";")));
|
||||
one_file_aggl_mol.clear();
|
||||
aggl_mol.removeFirst();
|
||||
inp_agl.close();
|
||||
|
||||
ui->agl_comboBox->clear();
|
||||
ui->agl_comboBox->addItems(inp_file);
|
||||
|
||||
delete errorwin;
|
||||
}
|
||||
|
||||
void AgglWindow::on_agl_comboBox_currentIndexChanged(int index)
|
||||
{
|
||||
ui->agl_listWidget->clear();
|
||||
ui->agl_textBrowser->clear();
|
||||
if (index != -1)
|
||||
{
|
||||
ui->agl_listWidget->addItems(aggl[index].split(QString(";")));
|
||||
ui->agl_listWidget->setCurrentRow(0);
|
||||
}
|
||||
}
|
||||
|
||||
void AgglWindow::on_agl_listWidget_itemActivated()
|
||||
{
|
||||
int index = ui->agl_listWidget->currentRow();
|
||||
ui->agl_textBrowser->clear();
|
||||
ui->agl_textBrowser->setText(aggl_mol[ui->agl_comboBox->currentIndex()].split(QString(";"))[index]);
|
||||
ui->agl_lineEdit_output->setText(QFileInfo(ui->agl_lineEdit_input->text()).canonicalPath() + QDir::separator() +
|
||||
QFileInfo(ui->agl_lineEdit_input->text()).completeBaseName() +
|
||||
QString("_") + QString::number(ui->agl_comboBox->currentIndex()) +
|
||||
QString("_") + QString::number(index) + QString(".agl"));
|
||||
}
|
||||
|
||||
void AgglWindow::on_agl_pushButton_output_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save file as..."),
|
||||
QDir::currentPath(),
|
||||
tr("Agglomerate files (*.agl);;All files (*.*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->agl_lineEdit_output->setText(filename);
|
||||
}
|
||||
|
||||
void AgglWindow::on_agl_pushButton_clear_clicked()
|
||||
{
|
||||
aggl.clear();
|
||||
aggl_mol.clear();
|
||||
inp_file.clear();
|
||||
ui->agl_comboBox->clear();
|
||||
ui->agl_lineEdit_input->clear();
|
||||
ui->agl_lineEdit_output->clear();
|
||||
}
|
||||
|
||||
void AgglWindow::on_agl_pushButton_create_clicked()
|
||||
{
|
||||
errorwin = new ErrorWindow(this);
|
||||
|
||||
QString output = ui->agl_lineEdit_output->text();
|
||||
int file_num = ui->agl_comboBox->currentIndex();
|
||||
int aggl_num = ui->agl_listWidget->currentRow();
|
||||
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
|
||||
output = QFileInfo(output).absoluteFilePath();
|
||||
QFile f_out(output);
|
||||
if (!f_out.open(QIODevice::WriteOnly | QIODevice::Text))
|
||||
{
|
||||
errorwin->set_message(9);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
QTextStream out(&f_out);
|
||||
out << "AGL=" << aggl[file_num].split(QString(";"))[aggl_num] << "\n";
|
||||
out << aggl_mol[file_num].split(QString(";"))[aggl_num];
|
||||
f_out.close();
|
||||
|
||||
ui->agl_lineEdit_output->clear();
|
||||
|
||||
delete errorwin;
|
||||
}
|
||||
@@ -0,0 +1,41 @@
|
||||
#ifndef AGGLWINDOW_H
|
||||
#define AGGLWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
|
||||
class ErrorWindow;
|
||||
|
||||
namespace Ui {
|
||||
class AgglWindow;
|
||||
}
|
||||
|
||||
class AgglWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit AgglWindow(QWidget *parent = 0, QString inputfile = "");
|
||||
~AgglWindow();
|
||||
|
||||
private slots:
|
||||
// events
|
||||
void on_agl_pushButton_input_clicked();
|
||||
void on_pushButton_clicked();
|
||||
void on_agl_comboBox_currentIndexChanged(int index);
|
||||
void on_agl_listWidget_itemActivated();
|
||||
void on_agl_pushButton_output_clicked();
|
||||
void on_agl_pushButton_clear_clicked();
|
||||
void on_agl_pushButton_create_clicked();
|
||||
|
||||
private:
|
||||
Ui::AgglWindow *ui;
|
||||
ErrorWindow *errorwin;
|
||||
QStringList inp_file;
|
||||
QStringList aggl;
|
||||
QStringList aggl_mol;
|
||||
|
||||
// ESC pressed event
|
||||
void keyPressEvent(QKeyEvent *pressedKey);
|
||||
};
|
||||
|
||||
#endif /* AGGLWINDOW_H */
|
||||
@@ -0,0 +1,268 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<ui version="4.0">
|
||||
<class>AgglWindow</class>
|
||||
<widget class="QMainWindow" name="AgglWindow">
|
||||
<property name="geometry">
|
||||
<rect>
|
||||
<x>0</x>
|
||||
<y>0</y>
|
||||
<width>396</width>
|
||||
<height>400</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="windowTitle">
|
||||
<string>Agglomerate</string>
|
||||
</property>
|
||||
<widget class="QWidget" name="centralwidget">
|
||||
<layout class="QVBoxLayout" name="verticalLayout">
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="agl_layout_input">
|
||||
<item>
|
||||
<widget class="QLabel" name="agl_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="agl_lineEdit_input">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>100</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="maximumSize">
|
||||
<size>
|
||||
<width>16777215</width>
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="agl_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="horizontalLayout">
|
||||
<item>
|
||||
<spacer name="horizontalSpacer_2">
|
||||
<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="pushButton">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>80</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Select</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
</layout>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QComboBox" name="agl_comboBox"/>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QListWidget" name="agl_listWidget">
|
||||
<property name="editTriggers">
|
||||
<set>QAbstractItemView::NoEditTriggers</set>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QTextBrowser" name="agl_textBrowser"/>
|
||||
</item>
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="agl_layout_output">
|
||||
<item>
|
||||
<widget class="QLabel" name="agl_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="agl_lineEdit_output">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>100</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="maximumSize">
|
||||
<size>
|
||||
<width>16777215</width>
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="agl_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="agl_layout_buttons">
|
||||
<item>
|
||||
<widget class="QPushButton" name="agl_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="agl_pushButton_create">
|
||||
<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>Create</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="agl_pushButton_close">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>80</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
</layout>
|
||||
</item>
|
||||
</layout>
|
||||
</widget>
|
||||
</widget>
|
||||
<tabstops>
|
||||
<tabstop>agl_lineEdit_input</tabstop>
|
||||
<tabstop>agl_pushButton_input</tabstop>
|
||||
<tabstop>pushButton</tabstop>
|
||||
<tabstop>agl_comboBox</tabstop>
|
||||
<tabstop>agl_listWidget</tabstop>
|
||||
<tabstop>agl_textBrowser</tabstop>
|
||||
<tabstop>agl_lineEdit_output</tabstop>
|
||||
<tabstop>agl_pushButton_output</tabstop>
|
||||
<tabstop>agl_pushButton_clear</tabstop>
|
||||
<tabstop>agl_pushButton_create</tabstop>
|
||||
<tabstop>agl_pushButton_close</tabstop>
|
||||
</tabstops>
|
||||
<resources/>
|
||||
<connections>
|
||||
<connection>
|
||||
<sender>agl_pushButton_close</sender>
|
||||
<signal>clicked()</signal>
|
||||
<receiver>AgglWindow</receiver>
|
||||
<slot>close()</slot>
|
||||
<hints>
|
||||
<hint type="sourcelabel">
|
||||
<x>344</x>
|
||||
<y>373</y>
|
||||
</hint>
|
||||
<hint type="destinationlabel">
|
||||
<x>350</x>
|
||||
<y>398</y>
|
||||
</hint>
|
||||
</hints>
|
||||
</connection>
|
||||
</connections>
|
||||
</ui>
|
||||
@@ -0,0 +1,222 @@
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
#include <QTextStream>
|
||||
|
||||
#include "errorwindow.h"
|
||||
|
||||
#include "aglallwindow.h"
|
||||
#include "ui_aglallwindow.h"
|
||||
|
||||
AglAllWindow::AglAllWindow(QWidget *parent, QString mm_agl_path) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::AglAllWindow)
|
||||
{
|
||||
ui->setupUi(this);
|
||||
_mm_agl_path = mm_agl_path;
|
||||
}
|
||||
|
||||
AglAllWindow::~AglAllWindow()
|
||||
{
|
||||
delete ui;
|
||||
}
|
||||
|
||||
// ESC press event
|
||||
void AglAllWindow::keyPressEvent(QKeyEvent *pressedKey)
|
||||
{
|
||||
if (pressedKey->key() == Qt::Key_Escape)
|
||||
close();
|
||||
}
|
||||
|
||||
void AglAllWindow::on_aglall_pushButton_clear_clicked()
|
||||
{
|
||||
ui->aglall_lineEdit_workDir->clear();
|
||||
ui->aglall_lineEdit_input->clear();
|
||||
ui->aglall_lineEdit_output->clear();
|
||||
ui->aglall_spinBox_file->setValue(0);
|
||||
ui->aglall_spinBox_num->setValue(0);
|
||||
}
|
||||
|
||||
void AglAllWindow::on_aglall_pushButton_workDir_clicked()
|
||||
{
|
||||
QString dirname = QFileDialog::getExistingDirectory(
|
||||
this,
|
||||
tr("Select work directory"),
|
||||
QDir::currentPath());
|
||||
if (!dirname.isEmpty())
|
||||
ui->aglall_lineEdit_workDir->setText(dirname);
|
||||
}
|
||||
|
||||
void AglAllWindow::on_pdb_pushButton_input_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select trajectory file"),
|
||||
QDir(ui->aglall_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("'statgen' output files (*.dat);;All files (*.*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->aglall_lineEdit_input->setText(filename);
|
||||
}
|
||||
|
||||
void AglAllWindow::on_aglall_pushButton_output_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save file as..."),
|
||||
QDir(ui->aglall_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("PDB files (*.pdb);;All files (*.*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->aglall_lineEdit_output->setText(filename.split(QString("."))[0]);
|
||||
}
|
||||
|
||||
void AglAllWindow::on_aglall_pushButton_start_clicked()
|
||||
{
|
||||
ui->centralwidget->setDisabled(true);
|
||||
start_agl();
|
||||
ui->centralwidget->setEnabled(true);
|
||||
}
|
||||
|
||||
void AglAllWindow::start_agl()
|
||||
{
|
||||
errorwin = new ErrorWindow(this);
|
||||
ui->statusbar->showMessage(QApplication::translate("AglAll", "Processing 'agl'..."));
|
||||
ui->statusbar->showMessage(QApplication::translate("AglAll", "Processing 'agl'..."));
|
||||
|
||||
// read variables
|
||||
QString workDir = ui->aglall_lineEdit_workDir->text();
|
||||
QString input = ui->aglall_lineEdit_input->text();
|
||||
QString output = ui->aglall_lineEdit_output->text();
|
||||
|
||||
// error check
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(0);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (input == "")
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (!QFile(_mm_agl_path).exists())
|
||||
{
|
||||
errorwin->set_message(7);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (output.contains(QString(".pdb")))
|
||||
output = output.split(QString(".pdb"), QString::SkipEmptyParts)[0];
|
||||
if (output.contains(QDir::separator()))
|
||||
output = QFileInfo(output).absoluteFilePath();
|
||||
else
|
||||
output = QFileInfo(QDir(workDir), output).absoluteFilePath();
|
||||
|
||||
// reading file
|
||||
QString tmp_str;
|
||||
QFile inp_agl(input);
|
||||
bool exists = inp_agl.open(QIODevice::ReadOnly);
|
||||
if (!exists)
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
tmp_str = QString(inp_agl.readLine());
|
||||
if (!tmp_str.contains(QString("statgen")))
|
||||
{
|
||||
errorwin->set_message(11);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
|
||||
QString mask;
|
||||
float cellX, cellY, cellZ;
|
||||
while (!tmp_str.contains(QString("END")))
|
||||
{
|
||||
if (tmp_str.contains(QString("MASK=")))
|
||||
mask = tmp_str.split(QString("MASK="), QString::SkipEmptyParts)[0];
|
||||
else if (tmp_str.contains(QString("CELL=")))
|
||||
{
|
||||
cellX = tmp_str.split(QString("CELL="), QString::SkipEmptyParts)[0].
|
||||
split(QString(","), QString::SkipEmptyParts)[0].toFloat();
|
||||
cellY = tmp_str.split(QString("CELL="), QString::SkipEmptyParts)[0].
|
||||
split(QString(","), QString::SkipEmptyParts)[1].toFloat();
|
||||
cellZ = tmp_str.split(QString("CELL="), QString::SkipEmptyParts)[0].
|
||||
split(QString(","), QString::SkipEmptyParts)[2].toFloat();
|
||||
}
|
||||
tmp_str = QString(inp_agl.readLine());
|
||||
}
|
||||
char cell[256];
|
||||
sprintf (cell, "%.4f,%.4f,%.4f", cellX, cellY, cellZ);
|
||||
|
||||
int num_file = ui->aglall_spinBox_file->value();
|
||||
int num_mol = ui->aglall_spinBox_num->value();
|
||||
int agl_num = 0, cur_agl_size = -1, cur_file = -1;
|
||||
QString agl_output, cur_file_name;
|
||||
while (!tmp_str.contains(QString("SUMMARY STATISTIC")))
|
||||
{
|
||||
if (tmp_str.contains(QString("FILE=")))
|
||||
{
|
||||
cur_file = tmp_str.split(QString("FILE="), QString::SkipEmptyParts)[0].
|
||||
split(QString("\n"), QString::SkipEmptyParts)[0].
|
||||
split(QString("."), QString::SkipEmptyParts).last().toInt();
|
||||
cur_file_name = tmp_str.split(QString("FILE="), QString::SkipEmptyParts)[0].
|
||||
split(QString("\n"), QString::SkipEmptyParts)[0];
|
||||
}
|
||||
else if ((tmp_str.contains(QString("AGL="))) &&
|
||||
((cur_file == num_file) || (num_file == 0)))
|
||||
{
|
||||
cur_agl_size = tmp_str.split(QString("="), QString::SkipEmptyParts)[1].toInt();
|
||||
if ((cur_agl_size == num_mol) || (num_mol == 0))
|
||||
{
|
||||
agl_output = workDir + QString("/temp_agl.agl");
|
||||
QFile f_out(agl_output);
|
||||
if (!f_out.open(QIODevice::WriteOnly | QIODevice::Text))
|
||||
{
|
||||
errorwin->set_message(9);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
QTextStream out(&f_out);
|
||||
out << tmp_str;
|
||||
for (int i=0; i<cur_agl_size; i++)
|
||||
{
|
||||
tmp_str = QString(inp_agl.readLine());
|
||||
out << tmp_str;
|
||||
}
|
||||
f_out.close();
|
||||
// start event
|
||||
agl_num++;
|
||||
start_agl_event(agl_output, cur_file_name, QString(cell),
|
||||
output + QString("_") + QString::number(cur_file) +
|
||||
QString("_") + QString::number(agl_num) + QString(".pdb"));
|
||||
}
|
||||
}
|
||||
tmp_str = QString(inp_agl.readLine());
|
||||
}
|
||||
inp_agl.close();
|
||||
|
||||
ui->statusbar->showMessage(QApplication::translate("AglAll", "Done"));
|
||||
delete errorwin;
|
||||
}
|
||||
|
||||
void AglAllWindow::start_agl_event(QString aglfile, QString trjfile, QString cellsize, QString out_file)
|
||||
{
|
||||
QString command;
|
||||
command.append(_mm_agl_path);
|
||||
command.append(" -a " + aglfile);
|
||||
command.append(" -i " + trjfile);
|
||||
command.append(" -c " + cellsize);
|
||||
command.append(" -o " + out_file);
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
}
|
||||
@@ -0,0 +1,39 @@
|
||||
#ifndef AGLALLWINDOW_H
|
||||
#define AGLALLWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
|
||||
class ErrorWindow;
|
||||
|
||||
namespace Ui {
|
||||
class AglAllWindow;
|
||||
}
|
||||
|
||||
class AglAllWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit AglAllWindow(QWidget *parent = 0, QString mm_agl_path = "");
|
||||
~AglAllWindow();
|
||||
|
||||
private slots:
|
||||
void on_aglall_pushButton_clear_clicked();
|
||||
void on_aglall_pushButton_workDir_clicked();
|
||||
void on_pdb_pushButton_input_clicked();
|
||||
void on_aglall_pushButton_output_clicked();
|
||||
void on_aglall_pushButton_start_clicked();
|
||||
|
||||
private:
|
||||
Ui::AglAllWindow *ui;
|
||||
ErrorWindow *errorwin;
|
||||
QString _mm_agl_path;
|
||||
|
||||
void start_agl();
|
||||
void start_agl_event(QString aglfile, QString trjfile,
|
||||
QString cellsize, QString out_file);
|
||||
// ESC pressed event
|
||||
void keyPressEvent(QKeyEvent *pressedKey);
|
||||
};
|
||||
|
||||
#endif /* AGLALLWINDOW_H */
|
||||
@@ -0,0 +1,352 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<ui version="4.0">
|
||||
<class>AglAllWindow</class>
|
||||
<widget class="QMainWindow" name="AglAllWindow">
|
||||
<property name="geometry">
|
||||
<rect>
|
||||
<x>0</x>
|
||||
<y>0</y>
|
||||
<width>502</width>
|
||||
<height>260</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="windowTitle">
|
||||
<string>agl_all</string>
|
||||
</property>
|
||||
<widget class="QWidget" name="centralwidget">
|
||||
<layout class="QVBoxLayout" name="verticalLayout">
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="aglall_layout_workDir">
|
||||
<item>
|
||||
<widget class="QLabel" name="aglall_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="aglall_lineEdit_workDir">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>280</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="aglall_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="aglall_layout_input">
|
||||
<item>
|
||||
<widget class="QLabel" name="aglall_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="aglall_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="aglall_layout_output">
|
||||
<item>
|
||||
<widget class="QLabel" name="aglall_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="aglall_lineEdit_output">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>280</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="aglall_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="aglall_layout_num">
|
||||
<item>
|
||||
<widget class="QLabel" name="aglall_label_file">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>File</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QSpinBox" name="aglall_spinBox_file">
|
||||
<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="maximum">
|
||||
<number>999</number>
|
||||
</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="QLabel" name="aglall_label_num">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>150</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Number of molecules</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QSpinBox" name="aglall_spinBox_num">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>75</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<spacer name="horizontalSpacer_2">
|
||||
<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>
|
||||
<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="aglall_layout_buttons">
|
||||
<item>
|
||||
<widget class="QPushButton" name="aglall_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="aglall_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>
|
||||
<item>
|
||||
<widget class="QPushButton" name="aglall_pushButton_close">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>80</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
</layout>
|
||||
</item>
|
||||
</layout>
|
||||
</widget>
|
||||
<widget class="QStatusBar" name="statusbar"/>
|
||||
</widget>
|
||||
<tabstops>
|
||||
<tabstop>aglall_lineEdit_workDir</tabstop>
|
||||
<tabstop>aglall_pushButton_workDir</tabstop>
|
||||
<tabstop>aglall_lineEdit_input</tabstop>
|
||||
<tabstop>pdb_pushButton_input</tabstop>
|
||||
<tabstop>aglall_lineEdit_output</tabstop>
|
||||
<tabstop>aglall_pushButton_output</tabstop>
|
||||
<tabstop>aglall_spinBox_file</tabstop>
|
||||
<tabstop>aglall_spinBox_num</tabstop>
|
||||
<tabstop>aglall_pushButton_clear</tabstop>
|
||||
<tabstop>aglall_pushButton_start</tabstop>
|
||||
<tabstop>aglall_pushButton_close</tabstop>
|
||||
</tabstops>
|
||||
<resources/>
|
||||
<connections>
|
||||
<connection>
|
||||
<sender>aglall_pushButton_close</sender>
|
||||
<signal>clicked()</signal>
|
||||
<receiver>AglAllWindow</receiver>
|
||||
<slot>close()</slot>
|
||||
<hints>
|
||||
<hint type="sourcelabel">
|
||||
<x>462</x>
|
||||
<y>225</y>
|
||||
</hint>
|
||||
<hint type="destinationlabel">
|
||||
<x>495</x>
|
||||
<y>224</y>
|
||||
</hint>
|
||||
</hints>
|
||||
</connection>
|
||||
</connections>
|
||||
</ui>
|
||||
@@ -0,0 +1,154 @@
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
#include <QTextStream>
|
||||
|
||||
#include "errorwindow.h"
|
||||
|
||||
#include "atomtypeswindow.h"
|
||||
#include "ui_atomtypeswindow.h"
|
||||
|
||||
AtomTypesWindow::AtomTypesWindow(QWidget *parent) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::AtomTypesWindow)
|
||||
{
|
||||
ui->setupUi(this);
|
||||
num_of_mol = new int[100];
|
||||
for (int i=0; i<100; i++)
|
||||
{
|
||||
num_of_mol[i] = 1;
|
||||
atomTypes.append(QString(""));
|
||||
}
|
||||
}
|
||||
|
||||
AtomTypesWindow::~AtomTypesWindow()
|
||||
{
|
||||
delete ui;
|
||||
delete num_of_mol;
|
||||
}
|
||||
|
||||
// ESC press event
|
||||
void AtomTypesWindow::keyPressEvent(QKeyEvent *pressedKey)
|
||||
{
|
||||
if (pressedKey->key() == Qt::Key_Escape)
|
||||
close();
|
||||
}
|
||||
|
||||
// events
|
||||
void AtomTypesWindow::on_atomTypes_pushButton_output_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save file as..."),
|
||||
QDir::currentPath(),
|
||||
tr("Atom types files (*.types);;All files (*.*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->atomTypes_lineEdit_output->setText(filename);
|
||||
}
|
||||
|
||||
void AtomTypesWindow::on_atomTypes_pushButton_add_clicked()
|
||||
{
|
||||
errorwin = new ErrorWindow(this);
|
||||
QString charAtomType = ui->atomTypes_lineEdit_chType->text();
|
||||
QString intAtomType= QString::number(ui->atomTypes_spinBox_intType->value());
|
||||
|
||||
if ((charAtomType.count() != 2) || (charAtomType.split(' ', QString::SkipEmptyParts)[0] != charAtomType))
|
||||
{
|
||||
errorwin->set_message(5);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
|
||||
ui->atomTypes_listWidget->addItem(charAtomType + "=" + intAtomType);
|
||||
atomTypes[ui->atomTypes_comboBox_mol->currentIndex()] = QString("");
|
||||
for (int i=0; i<ui->atomTypes_listWidget->count(); i++)
|
||||
atomTypes[ui->atomTypes_comboBox_mol->currentIndex()].append(ui->atomTypes_listWidget->item(i)->text() + ",");
|
||||
|
||||
delete errorwin;
|
||||
}
|
||||
|
||||
void AtomTypesWindow::on_atomTypes_pushButton_typeRem_clicked()
|
||||
{
|
||||
int curIndex = ui->atomTypes_listWidget->currentRow();
|
||||
if (curIndex > -1)
|
||||
delete ui->atomTypes_listWidget->item(curIndex);
|
||||
}
|
||||
|
||||
void AtomTypesWindow::on_atomTypes_pushButton_clear_clicked()
|
||||
{
|
||||
for (int i=0; i<100; i++)
|
||||
{
|
||||
num_of_mol[i] = 1;
|
||||
atomTypes[i] = QString("");
|
||||
}
|
||||
ui->atomTypes_lineEdit_output->clear();
|
||||
ui->atomTypes_comboBox_mol->clear();
|
||||
ui->atomTypes_comboBox_mol->addItem(QString("1"));
|
||||
ui->atomTypes_comboBox_mol->addItem(QApplication::translate("AtomTypesWindow", "Add new molecule"));
|
||||
}
|
||||
|
||||
void AtomTypesWindow::on_atomTypes_spinBox_numOfMol_editingFinished()
|
||||
{
|
||||
num_of_mol[ui->atomTypes_comboBox_mol->currentIndex()] = ui->atomTypes_spinBox_numOfMol->value();
|
||||
}
|
||||
|
||||
void AtomTypesWindow::on_atomTypes_comboBox_mol_currentIndexChanged(int index)
|
||||
{
|
||||
ui->atomTypes_lineEdit_chType->clear();
|
||||
ui->atomTypes_spinBox_intType->setValue(1);
|
||||
ui->atomTypes_listWidget->clear();
|
||||
if (ui->atomTypes_comboBox_mol->itemText(index) == (QApplication::translate("AtomTypesWindow", "Add new molecule")))
|
||||
{
|
||||
ui->atomTypes_comboBox_mol->setItemText(index, QString::number(index+1));
|
||||
ui->atomTypes_comboBox_mol->addItem(QApplication::translate("AtomTypesWindow", "Add new molecule"));
|
||||
ui->atomTypes_spinBox_numOfMol->setValue(num_of_mol[index]);
|
||||
}
|
||||
else if (index != -1)
|
||||
{
|
||||
ui->atomTypes_spinBox_numOfMol->setValue(num_of_mol[index]);
|
||||
ui->atomTypes_listWidget->addItems(atomTypes[index].split(',', QString::SkipEmptyParts));
|
||||
}
|
||||
}
|
||||
|
||||
void AtomTypesWindow::on_atomTypes_pushButton_create_clicked()
|
||||
{
|
||||
errorwin = new ErrorWindow(this);
|
||||
QString output = ui->atomTypes_lineEdit_output->text();
|
||||
QString num_mol = QString::number(ui->atomTypes_comboBox_mol->count() - 1);
|
||||
|
||||
for (int i=0; i<num_mol.toInt(); i++)
|
||||
if (atomTypes[i] == "")
|
||||
{
|
||||
errorwin->set_message(8);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
|
||||
output = QFileInfo(output).absoluteFilePath();
|
||||
QFile f_out(output);
|
||||
if (!f_out.open(QIODevice::WriteOnly | QIODevice::Text))
|
||||
{
|
||||
errorwin->set_message(9);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
QTextStream out(&f_out);
|
||||
out << "NUMTYPES=" << num_mol << "\n";
|
||||
for (int i=0; i<num_mol.toInt(); i++)
|
||||
{
|
||||
out << "NUMMOL=" << num_of_mol[i] << "\n";
|
||||
out << "NUMAT=" << atomTypes[i].split(',', QString::SkipEmptyParts).count() << "\n";
|
||||
out << atomTypes[i].split(',', QString::SkipEmptyParts).join("\n") << "\n";
|
||||
}
|
||||
f_out.close();
|
||||
|
||||
on_atomTypes_pushButton_clear_clicked();
|
||||
|
||||
delete errorwin;
|
||||
}
|
||||
@@ -0,0 +1,40 @@
|
||||
#ifndef ATOMTYPESWINDOW_H
|
||||
#define ATOMTYPESWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
|
||||
class ErrorWindow;
|
||||
|
||||
namespace Ui {
|
||||
class AtomTypesWindow;
|
||||
}
|
||||
|
||||
class AtomTypesWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit AtomTypesWindow(QWidget *parent = 0);
|
||||
~AtomTypesWindow();
|
||||
|
||||
private slots:
|
||||
// events
|
||||
void on_atomTypes_pushButton_output_clicked();
|
||||
void on_atomTypes_pushButton_add_clicked();
|
||||
void on_atomTypes_pushButton_typeRem_clicked();
|
||||
void on_atomTypes_pushButton_clear_clicked();
|
||||
void on_atomTypes_spinBox_numOfMol_editingFinished();
|
||||
void on_atomTypes_comboBox_mol_currentIndexChanged(int index);
|
||||
void on_atomTypes_pushButton_create_clicked();
|
||||
|
||||
private:
|
||||
Ui::AtomTypesWindow *ui;
|
||||
ErrorWindow *errorwin;
|
||||
int *num_of_mol;
|
||||
QStringList atomTypes;
|
||||
|
||||
// ESC pressed event
|
||||
void keyPressEvent(QKeyEvent *pressedKey);
|
||||
};
|
||||
|
||||
#endif /* ATOMTYPESWINDOW_H */
|
||||
@@ -0,0 +1,361 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<ui version="4.0">
|
||||
<class>AtomTypesWindow</class>
|
||||
<widget class="QMainWindow" name="AtomTypesWindow">
|
||||
<property name="geometry">
|
||||
<rect>
|
||||
<x>0</x>
|
||||
<y>0</y>
|
||||
<width>468</width>
|
||||
<height>320</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="windowTitle">
|
||||
<string>Atom types</string>
|
||||
</property>
|
||||
<widget class="QWidget" name="centralwidget">
|
||||
<layout class="QVBoxLayout" name="verticalLayout">
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="atomTypes_layout_output">
|
||||
<item>
|
||||
<widget class="QLabel" name="atomTypes_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="atomTypes_lineEdit_output">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>100</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="maximumSize">
|
||||
<size>
|
||||
<width>16777215</width>
|
||||
<height>16777215</height>
|
||||
</size>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="atomTypes_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="atomTypes_layout_mol">
|
||||
<item>
|
||||
<widget class="QLabel" name="atomTypes_label_mol">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Molecule</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QComboBox" name="atomTypes_comboBox_mol">
|
||||
<property name="sizePolicy">
|
||||
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
||||
<horstretch>0</horstretch>
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>130</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>1</string>
|
||||
</property>
|
||||
</item>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>Add new molecule</string>
|
||||
</property>
|
||||
</item>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLabel" name="atomTypes_label_numOfMol">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>130</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Number of molecules</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QSpinBox" name="atomTypes_spinBox_numOfMol">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>60</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>
|
||||
</layout>
|
||||
</item>
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="atomTypes_layout_atom">
|
||||
<item>
|
||||
<widget class="QLabel" name="atomTypes_label_chType">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Char atom type</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="atomTypes_lineEdit_chType">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>60</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLabel" name="atomTypes_label_intType">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Int atom type</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QSpinBox" name="atomTypes_spinBox_intType">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>60</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>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="atomTypes_pushButton_add">
|
||||
<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="atomTypes_listWidget">
|
||||
<property name="editTriggers">
|
||||
<set>QAbstractItemView::NoEditTriggers</set>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="atomTypes_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="atomTypes_pushButton_typeRem">
|
||||
<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="atomTypes_layout_buttons">
|
||||
<item>
|
||||
<widget class="QPushButton" name="atomTypes_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="atomTypes_pushButton_create">
|
||||
<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>Create</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="atomTypes_pushButton_close">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>80</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
</layout>
|
||||
</item>
|
||||
</layout>
|
||||
</widget>
|
||||
</widget>
|
||||
<tabstops>
|
||||
<tabstop>atomTypes_lineEdit_output</tabstop>
|
||||
<tabstop>atomTypes_pushButton_output</tabstop>
|
||||
<tabstop>atomTypes_comboBox_mol</tabstop>
|
||||
<tabstop>atomTypes_spinBox_numOfMol</tabstop>
|
||||
<tabstop>atomTypes_lineEdit_chType</tabstop>
|
||||
<tabstop>atomTypes_spinBox_intType</tabstop>
|
||||
<tabstop>atomTypes_pushButton_add</tabstop>
|
||||
<tabstop>atomTypes_listWidget</tabstop>
|
||||
<tabstop>atomTypes_pushButton_typeRem</tabstop>
|
||||
<tabstop>atomTypes_pushButton_clear</tabstop>
|
||||
<tabstop>atomTypes_pushButton_create</tabstop>
|
||||
<tabstop>atomTypes_pushButton_close</tabstop>
|
||||
</tabstops>
|
||||
<resources/>
|
||||
<connections>
|
||||
<connection>
|
||||
<sender>atomTypes_pushButton_close</sender>
|
||||
<signal>clicked()</signal>
|
||||
<receiver>AtomTypesWindow</receiver>
|
||||
<slot>close()</slot>
|
||||
<hints>
|
||||
<hint type="sourcelabel">
|
||||
<x>388</x>
|
||||
<y>294</y>
|
||||
</hint>
|
||||
<hint type="destinationlabel">
|
||||
<x>447</x>
|
||||
<y>324</y>
|
||||
</hint>
|
||||
</hints>
|
||||
</connection>
|
||||
</connections>
|
||||
</ui>
|
||||
@@ -0,0 +1,107 @@
|
||||
#include "clear_items.h"
|
||||
|
||||
#include "mainwindow.h"
|
||||
#include "ui_mainwindow.h"
|
||||
|
||||
Clear_items::Clear_items(MainWindow *wid) :
|
||||
parent(wid)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
void Clear_items::clear_trj()
|
||||
{
|
||||
parent->ui->trj_lineEdit_workDir->clear();
|
||||
parent->ui->trj_lineEdit_input->clear();
|
||||
parent->ui->trj_comboBox_type->setCurrentIndex(0);
|
||||
parent->ui->trj_spinBox_steps->setValue(1);
|
||||
parent->ui->trj_lineEdit_atoms->clear();
|
||||
parent->ui->trj_lineEdit_output->clear();
|
||||
parent->ui->trj_spinBox_totalTypes->setValue(1024);
|
||||
parent->ui->trj_checkBox_log->setCheckState(Qt::Checked);
|
||||
parent->ui->trj_lineEdit_log->clear();
|
||||
}
|
||||
|
||||
void Clear_items::clear_statgen()
|
||||
{
|
||||
parent->ui->statgen_lineEdit_workDir->clear();
|
||||
parent->ui->statgen_lineEdit_input->clear();
|
||||
parent->ui->statgen_spinBox_stepsFirst->setValue(1);
|
||||
parent->ui->statgen_spinBox_stepsLast->setValue(1);
|
||||
parent->ui->statgen_doubleSpinBox_cellX->setValue(0.1);
|
||||
parent->ui->statgen_doubleSpinBox_cellY->setValue(0.1);
|
||||
parent->ui->statgen_doubleSpinBox_cellZ->setValue(0.1);
|
||||
parent->ui->statgen_spinBox_atoms0->setValue(0);
|
||||
parent->ui->statgen_checkBox_atoms1->setCheckState(Qt::Unchecked);
|
||||
parent->ui->statgen_spinBox_atoms1->setValue(0);
|
||||
parent->ui->statgen_spinBox_atoms2->setValue(0);
|
||||
parent->ui->statgen_spinBox_atoms3->setValue(0);
|
||||
parent->ui->statgen_doubleSpinBox_int->setValue(0.0);
|
||||
parent->ui->statgen_listWidget_int->clear();
|
||||
parent->ui->statgen_lineEdit_output->clear();
|
||||
parent->ui->statgen_checkBox_depth->setCheckState(Qt::Checked);
|
||||
parent->ui->statgen_spinBox_depth->setValue(10);
|
||||
parent->ui->statgen_checkBox_log->setCheckState(Qt::Checked);
|
||||
parent->ui->statgen_lineEdit_log->clear();
|
||||
parent->ui->statgen_checkBox_anal->setCheckState(Qt::Unchecked);
|
||||
parent->ui->statgen_doubleSpinBox_anal->setValue(0.05);
|
||||
parent->ui->statgen_checkBox_graph->setCheckState(Qt::Checked);
|
||||
}
|
||||
|
||||
void Clear_items::clear_envir()
|
||||
{
|
||||
parent->ui->envir_lineEdit_workDir->clear();
|
||||
parent->ui->envir_lineEdit_input->clear();
|
||||
parent->ui->envir_doubleSpinBox_cellX->setValue(0.1);
|
||||
parent->ui->envir_doubleSpinBox_cellY->setValue(0.1);
|
||||
parent->ui->envir_doubleSpinBox_cellZ->setValue(0.1);
|
||||
parent->ui->envir_lineEdit_output->clear();
|
||||
parent->ui->envir_spinBox_molecule->setValue(1);
|
||||
parent->ui->envir_doubleSpinBox_radius->setValue(0.0);
|
||||
parent->ui->envir_checkBox_log->setCheckState(Qt::Checked);
|
||||
parent->ui->envir_lineEdit_log->clear();
|
||||
}
|
||||
|
||||
void Clear_items::clear_radf()
|
||||
{
|
||||
parent->ui->radf_lineEdit_workDir->clear();
|
||||
parent->ui->radf_lineEdit_input->clear();
|
||||
parent->ui->radf_spinBox_stepsFirst->setValue(1);
|
||||
parent->ui->radf_spinBox_stepsLast->setValue(1);
|
||||
parent->ui->radf_doubleSpinBox_cellX->setValue(0.1);
|
||||
parent->ui->radf_doubleSpinBox_cellY->setValue(0.1);
|
||||
parent->ui->radf_doubleSpinBox_cellZ->setValue(0.1);
|
||||
parent->ui->radf_lineEdit_output->clear();
|
||||
parent->ui->radf_comboBox_atom->setCurrentIndex(0);
|
||||
parent->ui->radf_spinBox_atoms0->setValue(0);
|
||||
parent->ui->radf_spinBox_atoms1->setValue(0);
|
||||
parent->ui->radf_spinBox_atoms2->setValue(0);
|
||||
parent->ui->radf_spinBox_atoms3->setValue(0);
|
||||
parent->ui->radf_spinBox_atoms4->setValue(0);
|
||||
parent->ui->radf_spinBox_atoms5->setValue(0);
|
||||
parent->ui->radf_doubleSpinBox_radMin->setValue(2.0);
|
||||
parent->ui->radf_doubleSpinBox_radMax->setValue(15.0);
|
||||
parent->ui->radf_doubleSpinBox_radStep->setValue(0.2);
|
||||
parent->ui->radf_checkBox_ang->setCheckState(Qt::Unchecked);
|
||||
parent->ui->radf_doubleSpinBox_angMin->setValue(0.0);
|
||||
parent->ui->radf_doubleSpinBox_angMax->setValue(90.0);
|
||||
parent->ui->radf_doubleSpinBox_angStep->setValue(15.0);
|
||||
parent->ui->radf_checkBox_matrix->setCheckState(Qt::Unchecked);
|
||||
parent->ui->radf_checkBox_log->setCheckState(Qt::Checked);
|
||||
parent->ui->radf_lineEdit_log->clear();
|
||||
parent->ui->radf_checkBox_graph->setCheckState(Qt::Checked);
|
||||
}
|
||||
|
||||
void Clear_items::clear_pdb()
|
||||
{
|
||||
parent->ui->pdb_comboBox_mode->setCurrentIndex(0);
|
||||
parent->ui->pdb_lineEdit_workDir->clear();
|
||||
parent->ui->pdb_lineEdit_input->clear();
|
||||
parent->ui->pdb_lineEdit_agl->clear();
|
||||
parent->ui->pdb_doubleSpinBox_cellX->setValue(0.1);
|
||||
parent->ui->pdb_doubleSpinBox_cellY->setValue(0.1);
|
||||
parent->ui->pdb_doubleSpinBox_cellZ->setValue(0.1);
|
||||
parent->ui->pdb_lineEdit_output->clear();
|
||||
parent->ui->pdb_checkBox_log->setCheckState(Qt::Checked);
|
||||
parent->ui->pdb_lineEdit_log->clear();
|
||||
}
|
||||
@@ -0,0 +1,29 @@
|
||||
#ifndef CLEAR_ITEMS_H
|
||||
#define CLEAR_ITEMS_H
|
||||
|
||||
#include <QWidget>
|
||||
|
||||
class MainWindow;
|
||||
|
||||
class Clear_items : public QWidget
|
||||
{
|
||||
Q_OBJECT
|
||||
public:
|
||||
explicit Clear_items(MainWindow *wid = 0);
|
||||
void clear_trj();
|
||||
void clear_statgen();
|
||||
void clear_envir();
|
||||
void clear_radf();
|
||||
void clear_pdb();
|
||||
|
||||
signals:
|
||||
|
||||
public slots:
|
||||
|
||||
private slots:
|
||||
|
||||
private:
|
||||
MainWindow *parent;
|
||||
};
|
||||
|
||||
#endif /* CLEAR_ITEMS_H */
|
||||
@@ -0,0 +1,66 @@
|
||||
#include "errorwindow.h"
|
||||
#include "ui_errorwindow.h"
|
||||
|
||||
ErrorWindow::ErrorWindow(QWidget *parent) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::ErrorWindow)
|
||||
{
|
||||
ui->setupUi(this);
|
||||
}
|
||||
|
||||
ErrorWindow::~ErrorWindow()
|
||||
{
|
||||
delete ui;
|
||||
}
|
||||
|
||||
void ErrorWindow::set_message(int mess)
|
||||
{
|
||||
QString message;
|
||||
switch(mess)
|
||||
{
|
||||
case 0:
|
||||
message = QApplication::translate("ErrorWindow", "Work directory does not exists");
|
||||
break;
|
||||
case 1:
|
||||
message = QApplication::translate("ErrorWindow", "Input file is not set");
|
||||
break;
|
||||
case 2:
|
||||
message = QApplication::translate("ErrorWindow", "Atoms in plane must be different");
|
||||
break;
|
||||
case 3:
|
||||
message = QApplication::translate("ErrorWindow", "Atom types file is not set");
|
||||
break;
|
||||
case 4:
|
||||
message = QApplication::translate("ErrorWindow", "Output file is not set");
|
||||
break;
|
||||
case 5:
|
||||
message = QApplication::translate("ErrorWindow", "Atom type must contain 2 characters");
|
||||
break;
|
||||
case 6:
|
||||
message = QApplication::translate("ErrorWindow", "Log file is not set");
|
||||
break;
|
||||
case 7:
|
||||
message = QApplication::translate("ErrorWindow", "Component is not found");
|
||||
break;
|
||||
case 8:
|
||||
message = QApplication::translate("ErrorWindow", "Atom types is not set");
|
||||
break;
|
||||
case 9:
|
||||
message = QApplication::translate("ErrorWindow", "Something wrong");
|
||||
break;
|
||||
case 10:
|
||||
message = QApplication::translate("ErrorWindow", "Interactions are not set");
|
||||
break;
|
||||
case 11:
|
||||
message = QApplication::translate("ErrorWindow", "Invalid file type");
|
||||
break;
|
||||
case 12:
|
||||
message = QApplication::translate("ErrorWindow", "Interaction step is not set");
|
||||
break;
|
||||
default:
|
||||
message = QApplication::translate("ErrorWindow", "Unknown error");
|
||||
break;
|
||||
}
|
||||
|
||||
ui->label->setText(message);
|
||||
}
|
||||
@@ -0,0 +1,23 @@
|
||||
#ifndef ERRORWINDOW_H
|
||||
#define ERRORWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
|
||||
namespace Ui {
|
||||
class ErrorWindow;
|
||||
}
|
||||
|
||||
class ErrorWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit ErrorWindow(QWidget *parent = 0);
|
||||
~ErrorWindow();
|
||||
void set_message(int mess);
|
||||
|
||||
private:
|
||||
Ui::ErrorWindow *ui;
|
||||
};
|
||||
|
||||
#endif /* ERRORWINDOW_H */
|
||||
@@ -0,0 +1,129 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<ui version="4.0">
|
||||
<class>ErrorWindow</class>
|
||||
<widget class="QMainWindow" name="ErrorWindow">
|
||||
<property name="geometry">
|
||||
<rect>
|
||||
<x>0</x>
|
||||
<y>0</y>
|
||||
<width>287</width>
|
||||
<height>101</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="windowTitle">
|
||||
<string>Error</string>
|
||||
</property>
|
||||
<widget class="QWidget" name="centralwidget">
|
||||
<layout class="QVBoxLayout" name="verticalLayout">
|
||||
<item>
|
||||
<spacer name="verticalSpacer_2">
|
||||
<property name="orientation">
|
||||
<enum>Qt::Vertical</enum>
|
||||
</property>
|
||||
<property name="sizeHint" stdset="0">
|
||||
<size>
|
||||
<width>20</width>
|
||||
<height>10</height>
|
||||
</size>
|
||||
</property>
|
||||
</spacer>
|
||||
</item>
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="horizontalLayout_3">
|
||||
<item>
|
||||
<widget class="QLabel" name="label">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>0</width>
|
||||
<height>30</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Error text</string>
|
||||
</property>
|
||||
<property name="alignment">
|
||||
<set>Qt::AlignCenter</set>
|
||||
</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>10</height>
|
||||
</size>
|
||||
</property>
|
||||
</spacer>
|
||||
</item>
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="horizontalLayout">
|
||||
<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="pushButton">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>80</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Ok</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<spacer name="horizontalSpacer_2">
|
||||
<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>
|
||||
</layout>
|
||||
</widget>
|
||||
</widget>
|
||||
<resources/>
|
||||
<connections>
|
||||
<connection>
|
||||
<sender>pushButton</sender>
|
||||
<signal>clicked()</signal>
|
||||
<receiver>ErrorWindow</receiver>
|
||||
<slot>close()</slot>
|
||||
<hints>
|
||||
<hint type="sourcelabel">
|
||||
<x>143</x>
|
||||
<y>93</y>
|
||||
</hint>
|
||||
<hint type="destinationlabel">
|
||||
<x>143</x>
|
||||
<y>57</y>
|
||||
</hint>
|
||||
</hints>
|
||||
</connection>
|
||||
</connections>
|
||||
</ui>
|
||||
@@ -0,0 +1,14 @@
|
||||
#include "mainwindow.h"
|
||||
#include <QApplication>
|
||||
#include <QLocale>
|
||||
|
||||
int main(int argc, char *argv[])
|
||||
{
|
||||
QLocale::setDefault(QLocale::C);
|
||||
|
||||
QApplication a(argc, argv);
|
||||
MainWindow w;
|
||||
w.show();
|
||||
|
||||
return a.exec();
|
||||
}
|
||||
@@ -0,0 +1,955 @@
|
||||
#include <QFileDialog>
|
||||
#include <QDir>
|
||||
|
||||
#include "aboutwindow.h"
|
||||
#include "agglwindow.h"
|
||||
#include "aglallwindow.h"
|
||||
#include "atomtypeswindow.h"
|
||||
#include "settingswindow.h"
|
||||
#include "clear_items.h"
|
||||
#include "start_events.h"
|
||||
#include "statgengraphwindow.h"
|
||||
#include "update_fields.h"
|
||||
|
||||
#include "mainwindow.h"
|
||||
#include "ui_mainwindow.h"
|
||||
|
||||
MainWindow::MainWindow(QWidget *parent) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::MainWindow),
|
||||
clear_items(new Clear_items(this)),
|
||||
update_fields(new Update_fields(this))
|
||||
{
|
||||
ui->setupUi(this);
|
||||
statgen_crit = new float[10];
|
||||
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Ready"));
|
||||
|
||||
createActions();
|
||||
start_events = new Start_events(this);
|
||||
|
||||
SettingsWindow *settingsWindow;
|
||||
settingsWindow = new SettingsWindow(this);
|
||||
delete settingsWindow;
|
||||
}
|
||||
|
||||
MainWindow::~MainWindow()
|
||||
{
|
||||
delete ui;
|
||||
delete clear_items;
|
||||
delete start_events;
|
||||
delete update_fields;
|
||||
delete statgen_crit;
|
||||
}
|
||||
|
||||
// signals
|
||||
void MainWindow::on_trj_checkBox_log_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->trj_lineEdit_log->setDisabled(true);
|
||||
ui->trj_pushButton_log->setDisabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->trj_lineEdit_log->setEnabled(true);
|
||||
ui->trj_pushButton_log->setEnabled(true);
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_checkBox_depth_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
ui->statgen_spinBox_depth->setDisabled(true);
|
||||
else if (arg1 == 2)
|
||||
ui->statgen_spinBox_depth->setEnabled(true);
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_checkBox_log_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->statgen_lineEdit_log->setDisabled(true);
|
||||
ui->statgen_pushButton_log->setDisabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->statgen_lineEdit_log->setEnabled(true);
|
||||
ui->statgen_pushButton_log->setEnabled(true);
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_checkBox_atoms1_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->statgen_spinBox_atoms1->setDisabled(true);
|
||||
ui->statgen_checkBox_atoms2->setCheckState(Qt::Unchecked);
|
||||
ui->statgen_checkBox_atoms2->setDisabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->statgen_spinBox_atoms1->setEnabled(true);
|
||||
ui->statgen_checkBox_atoms2->setEnabled(true);
|
||||
}
|
||||
update_interaction();
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_checkBox_atoms2_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->statgen_spinBox_atoms2->setDisabled(true);
|
||||
ui->statgen_checkBox_atoms3->setCheckState(Qt::Unchecked);
|
||||
ui->statgen_checkBox_atoms3->setDisabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->statgen_spinBox_atoms2->setEnabled(true);
|
||||
ui->statgen_checkBox_atoms3->setEnabled(true);
|
||||
}
|
||||
update_interaction();
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_checkBox_atoms3_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
ui->statgen_spinBox_atoms3->setDisabled(true);
|
||||
else if (arg1 == 2)
|
||||
ui->statgen_spinBox_atoms3->setEnabled(true);
|
||||
update_interaction();
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_checkBox_anal_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
ui->statgen_doubleSpinBox_anal->setDisabled(true);
|
||||
else if (arg1 == 2)
|
||||
ui->statgen_doubleSpinBox_anal->setEnabled(true);
|
||||
}
|
||||
|
||||
void MainWindow::on_envir_checkBox_log_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->envir_lineEdit_log->setDisabled(true);
|
||||
ui->envir_pushButton_log->setDisabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->envir_lineEdit_log->setEnabled(true);
|
||||
ui->envir_pushButton_log->setEnabled(true);
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_comboBox_atom_currentIndexChanged(int index)
|
||||
{
|
||||
if (index == 0)
|
||||
{
|
||||
ui->radf_spinBox_atoms1->setDisabled(true);
|
||||
ui->radf_spinBox_atoms2->setDisabled(true);
|
||||
ui->radf_spinBox_atoms4->setDisabled(true);
|
||||
ui->radf_spinBox_atoms5->setDisabled(true);
|
||||
}
|
||||
else if (index == 1)
|
||||
{
|
||||
ui->radf_spinBox_atoms1->setEnabled(true);
|
||||
ui->radf_spinBox_atoms2->setEnabled(true);
|
||||
ui->radf_spinBox_atoms4->setEnabled(true);
|
||||
ui->radf_spinBox_atoms5->setEnabled(true);
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_checkBox_ang_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->radf_checkBox_graph->setCheckState(Qt::Checked);
|
||||
ui->radf_doubleSpinBox_angMax->setDisabled(true);
|
||||
ui->radf_doubleSpinBox_angMin->setDisabled(true);
|
||||
ui->radf_doubleSpinBox_angStep->setDisabled(true);
|
||||
ui->radf_checkBox_graph->setEnabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->radf_checkBox_graph->setCheckState(Qt::Unchecked);
|
||||
ui->radf_doubleSpinBox_angMax->setEnabled(true);
|
||||
ui->radf_doubleSpinBox_angMin->setEnabled(true);
|
||||
ui->radf_doubleSpinBox_angStep->setEnabled(true);
|
||||
ui->radf_checkBox_graph->setDisabled(true);
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_checkBox_log_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->radf_lineEdit_log->setDisabled(true);
|
||||
ui->radf_pushButton_log->setDisabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->radf_lineEdit_log->setEnabled(true);
|
||||
ui->radf_pushButton_log->setEnabled(true);
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_comboBox_mode_currentIndexChanged(int index)
|
||||
{
|
||||
if (index == 1)
|
||||
{
|
||||
ui->pdb_lineEdit_agl->setDisabled(true);
|
||||
ui->pdb_pushButton_agl->setDisabled(true);
|
||||
ui->pdb_doubleSpinBox_cellX->setDisabled(true);
|
||||
ui->pdb_doubleSpinBox_cellY->setDisabled(true);
|
||||
ui->pdb_doubleSpinBox_cellZ->setDisabled(true);
|
||||
}
|
||||
else if (index == 0)
|
||||
{
|
||||
ui->pdb_lineEdit_agl->setEnabled(true);
|
||||
ui->pdb_pushButton_agl->setEnabled(true);
|
||||
ui->pdb_doubleSpinBox_cellX->setEnabled(true);
|
||||
ui->pdb_doubleSpinBox_cellY->setEnabled(true);
|
||||
ui->pdb_doubleSpinBox_cellZ->setEnabled(true);
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_checkBox_log_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->pdb_lineEdit_log->setDisabled(true);
|
||||
ui->pdb_pushButton_log->setDisabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->pdb_lineEdit_log->setEnabled(true);
|
||||
ui->pdb_pushButton_log->setEnabled(true);
|
||||
}
|
||||
}
|
||||
|
||||
// file dialogs
|
||||
void MainWindow::on_trj_pushButton_workDir_clicked()
|
||||
{
|
||||
QString dirname = QFileDialog::getExistingDirectory(
|
||||
this,
|
||||
tr("Select work directory"),
|
||||
QDir::currentPath());
|
||||
if (!dirname.isEmpty())
|
||||
ui->trj_lineEdit_workDir->setText(dirname);
|
||||
}
|
||||
|
||||
void MainWindow::on_trj_pushButton_input_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select trajectory file"),
|
||||
QDir(ui->trj_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("All files (*.*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->trj_lineEdit_input->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_trj_pushButton_atoms_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select atom types file"),
|
||||
QDir(ui->trj_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Atom types files (*.types);;All files (*.*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->trj_lineEdit_atoms->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_trj_pushButton_output_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save files as"),
|
||||
QDir(ui->trj_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Mask of trajectory files"));
|
||||
if (!filename.isEmpty())
|
||||
ui->trj_lineEdit_output->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_trj_pushButton_log_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save log file as..."),
|
||||
QDir(ui->trj_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Log files (*.log)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->trj_lineEdit_log->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_pushButton_workDir_clicked()
|
||||
{
|
||||
QString dirname = QFileDialog::getExistingDirectory(
|
||||
this,
|
||||
tr("Select work directory"),
|
||||
QDir::currentPath());
|
||||
if (!dirname.isEmpty())
|
||||
ui->statgen_lineEdit_workDir->setText(dirname);
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_pushButton_input_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select trajectory files"),
|
||||
QDir(ui->statgen_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Trajectory files (*.*[0-9])"));
|
||||
if (!filename.isEmpty())
|
||||
ui->statgen_lineEdit_input->setText(filename.split(QString("."))[0]);
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_pushButton_output_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save output file as..."),
|
||||
QDir(ui->statgen_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Output files (*.dat)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->statgen_lineEdit_output->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_pushButton_log_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save log file as..."),
|
||||
QDir(ui->statgen_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Log files (*.log)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->statgen_lineEdit_log->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_envir_pushButton_workDir_clicked()
|
||||
{
|
||||
QString dirname = QFileDialog::getExistingDirectory(
|
||||
this,
|
||||
tr("Select work directory"),
|
||||
QDir::currentPath());
|
||||
if (!dirname.isEmpty())
|
||||
ui->envir_lineEdit_workDir->setText(dirname);
|
||||
}
|
||||
|
||||
void MainWindow::on_envir_pushButton_input_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select trajectory file"),
|
||||
QDir(ui->envir_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Trajectory files (*.*[0-9])"));
|
||||
if (!filename.isEmpty())
|
||||
ui->envir_lineEdit_input->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_envir_pushButton_output_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save PDB file as..."),
|
||||
QDir(ui->envir_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("PDB files (*.pdb)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->envir_lineEdit_output->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_envir_pushButton_log_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save log file as..."),
|
||||
QDir(ui->envir_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Log files (*.log)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->envir_lineEdit_log->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_pushButton_workDir_clicked()
|
||||
{
|
||||
QString dirname = QFileDialog::getExistingDirectory(
|
||||
this,
|
||||
tr("Select work directory"),
|
||||
QDir::currentPath());
|
||||
if (!dirname.isEmpty())
|
||||
ui->radf_lineEdit_workDir->setText(dirname);
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_pushButton_input_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select trajectory files"),
|
||||
QDir(ui->radf_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Trajectory files (*.*[0-9])"));
|
||||
if (!filename.isEmpty())
|
||||
ui->radf_lineEdit_input->setText(filename.split(QString("."))[0]);
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_pushButton_output_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save output file as..."),
|
||||
QDir(ui->radf_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Output files (*.dat)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->radf_lineEdit_output->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_pushButton_log_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save log file as..."),
|
||||
QDir(ui->radf_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Log files (*.log)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->radf_lineEdit_log->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_pushButton_workDir_clicked()
|
||||
{
|
||||
QString dirname = QFileDialog::getExistingDirectory(
|
||||
this,
|
||||
tr("Select work directory"),
|
||||
QDir::currentPath());
|
||||
if (!dirname.isEmpty())
|
||||
ui->pdb_lineEdit_workDir->setText(dirname);
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_pushButton_input_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select trajectory file"),
|
||||
QDir(ui->pdb_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Trajectory files (*.*[0-9])"));
|
||||
if (!filename.isEmpty())
|
||||
ui->pdb_lineEdit_input->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_pushButton_agl_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select agglomerate file"),
|
||||
QDir(ui->pdb_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Agglomerate files (*.agl);;All files (*.*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->pdb_lineEdit_agl->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_pushButton_output_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save PDB file as..."),
|
||||
QDir(ui->pdb_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("PDB files (*.pdb)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->pdb_lineEdit_output->setText(filename);
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_pushButton_log_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save log file as..."),
|
||||
QDir(ui->pdb_lineEdit_workDir->text()).absolutePath(),
|
||||
tr("Log files (*.log)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->pdb_lineEdit_log->setText(filename);
|
||||
}
|
||||
|
||||
// clear actions
|
||||
void MainWindow::on_trj_pushButton_clear_clicked()
|
||||
{
|
||||
clear_items->clear_trj();
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_pushButton_clear_clicked()
|
||||
{
|
||||
clear_items->clear_statgen();
|
||||
}
|
||||
|
||||
void MainWindow::on_envir_pushButton_clear_clicked()
|
||||
{
|
||||
clear_items->clear_envir();
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_pushButton_clear_clicked()
|
||||
{
|
||||
clear_items->clear_radf();
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_pushButton_clear_clicked()
|
||||
{
|
||||
clear_items->clear_pdb();
|
||||
}
|
||||
|
||||
// set interaction (statgen)
|
||||
void MainWindow::update_interaction()
|
||||
{
|
||||
int num_inter = 0;
|
||||
|
||||
if (ui->statgen_checkBox_atoms1->checkState() == 2)
|
||||
num_inter++;
|
||||
if (ui->statgen_checkBox_atoms2->checkState() == 2)
|
||||
num_inter++;
|
||||
if (ui->statgen_checkBox_atoms3->checkState() == 2)
|
||||
num_inter++;
|
||||
|
||||
ui->statgen_comboBox_int->clear();
|
||||
ui->statgen_comboBox_int->addItem("0-0");
|
||||
if (num_inter >= 1)
|
||||
{
|
||||
ui->statgen_comboBox_int->addItem("0-1");
|
||||
ui->statgen_comboBox_int->addItem("1-1");
|
||||
}
|
||||
if (num_inter >= 2)
|
||||
{
|
||||
ui->statgen_comboBox_int->addItem("0-2");
|
||||
ui->statgen_comboBox_int->addItem("1-2");
|
||||
ui->statgen_comboBox_int->addItem("2-2");
|
||||
}
|
||||
if (num_inter >= 3)
|
||||
{
|
||||
ui->statgen_comboBox_int->addItem("0-3");
|
||||
ui->statgen_comboBox_int->addItem("1-3");
|
||||
ui->statgen_comboBox_int->addItem("2-3");
|
||||
ui->statgen_comboBox_int->addItem("3-3");
|
||||
}
|
||||
|
||||
for (int i=0; i<10; i++)
|
||||
statgen_crit[i] = 0.0;
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_comboBox_int_currentIndexChanged(int index)
|
||||
{
|
||||
ui->statgen_doubleSpinBox_int->setValue(statgen_crit[index]);
|
||||
}
|
||||
|
||||
void MainWindow::on_stagen_pushButton_intSave_clicked()
|
||||
{
|
||||
int index;
|
||||
index = ui->statgen_comboBox_int->currentIndex();
|
||||
statgen_crit[index] = ui->statgen_doubleSpinBox_int->value();
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_doubleSpinBox_int_editingFinished()
|
||||
{
|
||||
int index;
|
||||
index = ui->statgen_comboBox_int->currentIndex();
|
||||
statgen_crit[index] = ui->statgen_doubleSpinBox_int->value();
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_pushButton_intAdd_clicked()
|
||||
{
|
||||
QString interaction;
|
||||
QString crit;
|
||||
|
||||
int num_inter = ui->statgen_comboBox_int->count();
|
||||
for (int i=0; i<num_inter; i++)
|
||||
{
|
||||
interaction.append(ui->statgen_comboBox_int->itemText(i));
|
||||
interaction.append(QString(":"));
|
||||
crit.setNum(statgen_crit[i], 'f', 3);
|
||||
interaction.append(crit);
|
||||
interaction.append(QString(","));
|
||||
}
|
||||
interaction.remove(interaction.count()-1, 1);
|
||||
ui->statgen_listWidget_int->addItem(interaction);
|
||||
ui->statgen_doubleSpinBox_int->setValue(0.0);
|
||||
for (int i=0; i<10; i++)
|
||||
statgen_crit[i] = 0.0;
|
||||
}
|
||||
|
||||
void MainWindow::on_stagen_pushButton_intRem_clicked()
|
||||
{
|
||||
int curIndex = ui->statgen_listWidget_int->currentRow();
|
||||
if (curIndex > -1)
|
||||
delete ui->statgen_listWidget_int->item(curIndex);
|
||||
}
|
||||
|
||||
// start signals
|
||||
void MainWindow::on_trj_pushButton_start_clicked()
|
||||
{
|
||||
ui->centralWidget->setDisabled(true);
|
||||
start_events_trj();
|
||||
ui->centralWidget->setEnabled(true);
|
||||
}
|
||||
|
||||
void MainWindow::start_events_trj()
|
||||
{
|
||||
QString workDir = ui->trj_lineEdit_workDir->text();
|
||||
QString input = ui->trj_lineEdit_input->text();
|
||||
QString type;
|
||||
switch (ui->trj_comboBox_type->currentIndex())
|
||||
{
|
||||
case 0:
|
||||
type = QString("gmx");
|
||||
break;
|
||||
case 1:
|
||||
type = QString("puma");
|
||||
break;
|
||||
}
|
||||
QString steps = QString::number(ui->trj_spinBox_steps->value());
|
||||
QString atomType = ui->trj_lineEdit_atoms->text();
|
||||
QString mask = ui->trj_lineEdit_output->text();
|
||||
QString totalTypes = QString::number(ui->trj_spinBox_totalTypes->value());
|
||||
QString log;
|
||||
if (ui->trj_checkBox_log->checkState() == 2)
|
||||
log = ui->trj_lineEdit_log->text();
|
||||
else
|
||||
log = QString("#");
|
||||
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'..."));
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'..."));
|
||||
bool check = start_events->start_trj(mm_trj_path,
|
||||
workDir,
|
||||
input,
|
||||
type,
|
||||
steps,
|
||||
atomType,
|
||||
mask,
|
||||
totalTypes,
|
||||
log);
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_pushButton_start_clicked()
|
||||
{
|
||||
ui->centralWidget->setDisabled(true);
|
||||
start_events_statgen();
|
||||
ui->centralWidget->setEnabled(true);
|
||||
}
|
||||
|
||||
void MainWindow::start_events_statgen()
|
||||
{
|
||||
QString workDir = ui->statgen_lineEdit_workDir->text();
|
||||
QString mask = ui->statgen_lineEdit_input->text();
|
||||
QString firstStep = QString::number(ui->statgen_spinBox_stepsFirst->value());
|
||||
QString lastStep = QString::number(ui->statgen_spinBox_stepsLast->value());
|
||||
QString cellX, cellY, cellZ;
|
||||
cellX.setNum(ui->statgen_doubleSpinBox_cellX->value(), 'f', 4);
|
||||
cellY.setNum(ui->statgen_doubleSpinBox_cellY->value(), 'f', 4);
|
||||
cellZ.setNum(ui->statgen_doubleSpinBox_cellZ->value(), 'f', 4);
|
||||
QString atom0 = QString::number(ui->statgen_spinBox_atoms0->value());
|
||||
QString atom1, atom2, atom3;
|
||||
if (ui->statgen_checkBox_atoms1->checkState() == 2)
|
||||
atom1.setNum(ui->statgen_spinBox_atoms1->value());
|
||||
else
|
||||
atom1 = QString("#");
|
||||
if (ui->statgen_checkBox_atoms2->checkState() == 2)
|
||||
atom2.setNum(ui->statgen_spinBox_atoms2->value());
|
||||
else
|
||||
atom2 = QString("#");
|
||||
if (ui->statgen_checkBox_atoms3->checkState() == 2)
|
||||
atom3.setNum(ui->statgen_spinBox_atoms3->value());
|
||||
else
|
||||
atom3 = QString("#");
|
||||
QString inter;
|
||||
inter = QString("");
|
||||
for (int i=0; i<ui->statgen_listWidget_int->count(); i++)
|
||||
inter.append(" -r " + ui->statgen_listWidget_int->item(i)->text());
|
||||
QString output = ui->statgen_lineEdit_output->text();
|
||||
QString depth;
|
||||
if (ui->statgen_checkBox_depth->checkState() == 2)
|
||||
depth.setNum(ui->statgen_spinBox_depth->value());
|
||||
else
|
||||
depth = QString("#");
|
||||
float int_step;
|
||||
if (ui->statgen_checkBox_anal->checkState() == 2)
|
||||
int_step = ui->statgen_doubleSpinBox_anal->value();
|
||||
QString log;
|
||||
if (ui->statgen_checkBox_log->checkState() == 2)
|
||||
log = ui->statgen_lineEdit_log->text();
|
||||
else
|
||||
log = QString("#");
|
||||
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'..."));
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'..."));
|
||||
bool check;
|
||||
if (ui->statgen_checkBox_anal->checkState() == 0)
|
||||
check = start_events->start_statgen(mm_statgen_path,
|
||||
workDir,
|
||||
mask,
|
||||
firstStep,
|
||||
lastStep,
|
||||
cellX, cellY, cellZ,
|
||||
atom0, atom1, atom2, atom3,
|
||||
inter,
|
||||
output,
|
||||
depth,
|
||||
log);
|
||||
else if (ui->statgen_checkBox_anal->checkState() == 2)
|
||||
check = start_events->start_statgen_analysis(mm_statgen_path,
|
||||
workDir,
|
||||
mask,
|
||||
firstStep,
|
||||
lastStep,
|
||||
cellX, cellY, cellZ,
|
||||
atom0, atom1, atom2, atom3,
|
||||
inter,
|
||||
output,
|
||||
depth,
|
||||
log,
|
||||
int_step);
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
|
||||
|
||||
if ((ui->statgen_checkBox_graph->checkState() == 2) && (check == true))
|
||||
{
|
||||
QString filename = output;
|
||||
if (!filename.contains(QDir::separator()))
|
||||
filename = QFileInfo(QDir(workDir), filename).absoluteFilePath();
|
||||
StatgenGraphWindow *graphwin;
|
||||
graphwin = new StatgenGraphWindow(this, filename);
|
||||
graphwin->show();
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_envir_pushButton_start_clicked()
|
||||
{
|
||||
ui->centralWidget->setDisabled(true);
|
||||
start_events_envir();
|
||||
ui->centralWidget->setEnabled(true);
|
||||
}
|
||||
|
||||
void MainWindow::start_events_envir()
|
||||
{
|
||||
QString workDir = ui->envir_lineEdit_workDir->text();
|
||||
QString input = ui->envir_lineEdit_input->text();
|
||||
QString cellX, cellY, cellZ;
|
||||
cellX.setNum(ui->envir_doubleSpinBox_cellX->value(), 'f', 4);
|
||||
cellY.setNum(ui->envir_doubleSpinBox_cellY->value(), 'f', 4);
|
||||
cellZ.setNum(ui->envir_doubleSpinBox_cellZ->value(), 'f', 4);
|
||||
QString output = ui->envir_lineEdit_output->text();
|
||||
QString molecule = QString::number(ui->envir_spinBox_molecule->value());
|
||||
QString radius;
|
||||
radius.setNum(ui->envir_doubleSpinBox_radius->value(), 'f', 4);
|
||||
QString log;
|
||||
if (ui->envir_checkBox_log->checkState() == 2)
|
||||
log = ui->envir_lineEdit_log->text();
|
||||
else
|
||||
log = QString("#");
|
||||
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'envir'..."));
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'envir'..."));
|
||||
bool check = start_events->start_envir(mm_envir_path,
|
||||
workDir,
|
||||
input,
|
||||
cellX, cellY, cellZ,
|
||||
output,
|
||||
molecule,
|
||||
radius,
|
||||
log);
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_pushButton_start_clicked()
|
||||
{
|
||||
ui->centralWidget->setDisabled(true);
|
||||
start_events_radf();
|
||||
ui->centralWidget->setEnabled(true);
|
||||
}
|
||||
|
||||
void MainWindow::start_events_radf()
|
||||
{
|
||||
QString workDir = ui->radf_lineEdit_workDir->text();
|
||||
QString mask = ui->radf_lineEdit_input->text();
|
||||
QString firstStep = QString::number(ui->radf_spinBox_stepsFirst->value());
|
||||
QString lastStep = QString::number(ui->radf_spinBox_stepsLast->value());
|
||||
QString cellX, cellY, cellZ;
|
||||
cellX.setNum(ui->radf_doubleSpinBox_cellX->value(), 'f', 4);
|
||||
cellY.setNum(ui->radf_doubleSpinBox_cellY->value(), 'f', 4);
|
||||
cellZ.setNum(ui->radf_doubleSpinBox_cellZ->value(), 'f', 4);
|
||||
QString output = ui->radf_lineEdit_output->text();
|
||||
QString atom0 = QString::number(ui->radf_spinBox_atoms0->value());
|
||||
QString atom3 = QString::number(ui->radf_spinBox_atoms3->value());
|
||||
QString atom1, atom2, atom4, atom5;
|
||||
if (ui->radf_comboBox_atom->currentIndex() == 1)
|
||||
{
|
||||
atom1 = QString::number(ui->radf_spinBox_atoms1->value());
|
||||
atom2 = QString::number(ui->radf_spinBox_atoms1->value());
|
||||
atom4 = QString::number(ui->radf_spinBox_atoms1->value());
|
||||
atom5 = QString::number(ui->radf_spinBox_atoms1->value());
|
||||
}
|
||||
else
|
||||
atom1 = QString("#");
|
||||
QString radMin, radMax, radStep, angMin, angMax, angStep;
|
||||
radMin.setNum(ui->radf_doubleSpinBox_radMin->value(), 'f', 3);
|
||||
radMax.setNum(ui->radf_doubleSpinBox_radMax->value(), 'f', 3);
|
||||
radStep.setNum(ui->radf_doubleSpinBox_radStep->value(), 'f', 3);
|
||||
if (ui->radf_checkBox_ang->checkState() == 2)
|
||||
{
|
||||
angMin.setNum(ui->radf_doubleSpinBox_angMin->value(), 'f', 2);
|
||||
angMax.setNum(ui->radf_doubleSpinBox_angMax->value(), 'f', 2);
|
||||
angStep.setNum(ui->radf_doubleSpinBox_angStep->value(), 'f', 2);
|
||||
}
|
||||
else
|
||||
angStep = QString("#");
|
||||
QString log;
|
||||
if (ui->radf_checkBox_log->checkState() == 2)
|
||||
log = ui->radf_lineEdit_log->text();
|
||||
else
|
||||
log = QString("#");
|
||||
int matrix;
|
||||
if (ui->radf_checkBox_matrix->checkState() == 2)
|
||||
matrix = 1;
|
||||
else
|
||||
matrix = 0;
|
||||
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'radf'..."));
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'radf'..."));
|
||||
bool check = start_events->start_radf(mm_radf_path,
|
||||
workDir,
|
||||
mask,
|
||||
firstStep,
|
||||
lastStep,
|
||||
cellX, cellY, cellZ,
|
||||
output,
|
||||
atom0, atom1, atom2,
|
||||
atom3, atom4, atom5,
|
||||
radMin, radMax, radStep,
|
||||
angMin, angMax, angStep,
|
||||
log, matrix);
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
|
||||
|
||||
if ((ui->radf_checkBox_graph->checkState() == 2) && (check == true))
|
||||
{
|
||||
QString filename = output;
|
||||
if (!filename.contains(QDir::separator()))
|
||||
filename = QFileInfo(QDir(workDir), filename).absoluteFilePath();
|
||||
StatgenGraphWindow *graphwin;
|
||||
graphwin = new StatgenGraphWindow(this, filename);
|
||||
graphwin->show();
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_pdb_pushButton_start_clicked()
|
||||
{
|
||||
ui->centralWidget->setDisabled(true);
|
||||
start_events_pdb();
|
||||
ui->centralWidget->setEnabled(true);
|
||||
}
|
||||
|
||||
void MainWindow::start_events_pdb()
|
||||
{
|
||||
QString workDir = ui->pdb_lineEdit_workDir->text();
|
||||
QString input = ui->pdb_lineEdit_input->text();
|
||||
QString agl, cellX, cellY, cellZ;
|
||||
if (ui->pdb_comboBox_mode->currentIndex() == 0)
|
||||
{
|
||||
agl = ui->pdb_lineEdit_agl->text();
|
||||
cellX.setNum(ui->pdb_doubleSpinBox_cellX->value(), 'f', 4);
|
||||
cellY.setNum(ui->pdb_doubleSpinBox_cellY->value(), 'f', 4);
|
||||
cellZ.setNum(ui->pdb_doubleSpinBox_cellZ->value(), 'f', 4);
|
||||
}
|
||||
else
|
||||
agl = QString("#");
|
||||
QString output = ui->pdb_lineEdit_output->text();
|
||||
QString log;
|
||||
if (ui->pdb_checkBox_log->checkState() == 2)
|
||||
log = ui->pdb_lineEdit_log->text();
|
||||
else
|
||||
log = QString("#");
|
||||
|
||||
if (ui->pdb_comboBox_mode->currentIndex() == 0)
|
||||
{
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'agl'..."));
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'agl'..."));
|
||||
}
|
||||
else if (ui->pdb_comboBox_mode->currentIndex() == 1)
|
||||
{
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj2pdb'..."));
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj2pdb'..."));
|
||||
}
|
||||
bool check;
|
||||
if (ui->pdb_comboBox_mode->currentIndex() == 0)
|
||||
check = start_events->start_pdb(mm_agl_path,
|
||||
workDir,
|
||||
input,
|
||||
agl,
|
||||
cellX, cellY, cellZ,
|
||||
output,
|
||||
log);
|
||||
else if (ui->pdb_comboBox_mode->currentIndex() == 1)
|
||||
check = start_events->start_pdb(mm_trj2pdb_path,
|
||||
workDir,
|
||||
input,
|
||||
agl,
|
||||
cellX, cellY, cellZ,
|
||||
output,
|
||||
log);
|
||||
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
|
||||
}
|
||||
|
||||
// completion
|
||||
void MainWindow::on_tabWidget_currentChanged(int index)
|
||||
{
|
||||
switch(index)
|
||||
{
|
||||
case 1:
|
||||
update_fields->setup_def_statgen();
|
||||
break;
|
||||
case 2:
|
||||
update_fields->setup_def_envir();
|
||||
break;
|
||||
case 3:
|
||||
update_fields->setup_def_radf();
|
||||
break;
|
||||
case 4:
|
||||
update_fields->setup_def_pdb();
|
||||
break;
|
||||
}
|
||||
}
|
||||
|
||||
// window signals
|
||||
void MainWindow::createActions()
|
||||
{
|
||||
connect(ui->actionAtom_types_file, SIGNAL(triggered()), this, SLOT(createAtomTypes()));
|
||||
connect(ui->actionAgglomerate_file, SIGNAL(triggered()), this, SLOT(createAgglFile()));
|
||||
connect(ui->actionAbout, SIGNAL(triggered()), this, SLOT(aboutWin()));
|
||||
connect(ui->actionSettings, SIGNAL(triggered()), this, SLOT(settingsWinShow()));
|
||||
connect(ui->actionAgl_all, SIGNAL(triggered()), this, SLOT(aglallWinShow()));
|
||||
}
|
||||
|
||||
void MainWindow::createAtomTypes()
|
||||
{
|
||||
AtomTypesWindow *atomTypes;
|
||||
atomTypes = new AtomTypesWindow(this);
|
||||
atomTypes->show();
|
||||
}
|
||||
|
||||
void MainWindow::createAgglFile()
|
||||
{
|
||||
AgglWindow *agglWindow;
|
||||
agglWindow = new AgglWindow(this, ui->statgen_lineEdit_output->text());
|
||||
agglWindow->show();
|
||||
}
|
||||
|
||||
void MainWindow::aboutWin()
|
||||
{
|
||||
AboutWindow *aboutWindow;
|
||||
aboutWindow = new AboutWindow(this);
|
||||
aboutWindow->show();
|
||||
}
|
||||
|
||||
void MainWindow::settingsWinShow()
|
||||
{
|
||||
SettingsWindow *settingsWindow;
|
||||
settingsWindow = new SettingsWindow(this);
|
||||
settingsWindow->show();
|
||||
}
|
||||
|
||||
void MainWindow::aglallWinShow()
|
||||
{
|
||||
AglAllWindow *aglallWin;
|
||||
aglallWin = new AglAllWindow(this, mm_agl_path);
|
||||
aglallWin->show();
|
||||
}
|
||||
@@ -0,0 +1,116 @@
|
||||
#ifndef MAINWINDOW_H
|
||||
#define MAINWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
|
||||
class Clear_items;
|
||||
class SettingsWindow;
|
||||
class Start_events;
|
||||
class Update_fields;
|
||||
|
||||
namespace Ui {
|
||||
class MainWindow;
|
||||
}
|
||||
|
||||
class MainWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit MainWindow(QWidget *parent = 0);
|
||||
~MainWindow();
|
||||
QString language;
|
||||
QString mm_agl_path;
|
||||
QString mm_envir_path;
|
||||
QString mm_radf_path;
|
||||
QString mm_statgen_path;
|
||||
QString mm_trj_path;
|
||||
QString mm_trj2pdb_path;
|
||||
|
||||
private slots:
|
||||
// enable/disable signals
|
||||
void on_trj_checkBox_log_stateChanged (int arg1);
|
||||
void on_statgen_checkBox_depth_stateChanged (int arg1);
|
||||
void on_statgen_checkBox_log_stateChanged (int arg1);
|
||||
void on_statgen_checkBox_atoms1_stateChanged(int arg1);
|
||||
void on_statgen_checkBox_atoms2_stateChanged(int arg1);
|
||||
void on_statgen_checkBox_atoms3_stateChanged(int arg1);
|
||||
void on_statgen_checkBox_anal_stateChanged(int arg1);
|
||||
void on_envir_checkBox_log_stateChanged(int arg1);
|
||||
void on_radf_comboBox_atom_currentIndexChanged(int index);
|
||||
void on_radf_checkBox_ang_stateChanged(int arg1);
|
||||
void on_radf_checkBox_log_stateChanged(int arg1);
|
||||
void on_pdb_comboBox_mode_currentIndexChanged(int index);
|
||||
void on_pdb_checkBox_log_stateChanged(int arg1);
|
||||
// select directory signals
|
||||
void on_trj_pushButton_workDir_clicked();
|
||||
void on_trj_pushButton_input_clicked();
|
||||
void on_trj_pushButton_atoms_clicked();
|
||||
void on_trj_pushButton_output_clicked();
|
||||
void on_trj_pushButton_log_clicked();
|
||||
void on_statgen_pushButton_workDir_clicked();
|
||||
void on_statgen_pushButton_input_clicked();
|
||||
void on_statgen_pushButton_output_clicked();
|
||||
void on_statgen_pushButton_log_clicked();
|
||||
void on_envir_pushButton_workDir_clicked();
|
||||
void on_envir_pushButton_input_clicked();
|
||||
void on_envir_pushButton_output_clicked();
|
||||
void on_envir_pushButton_log_clicked();
|
||||
void on_radf_pushButton_workDir_clicked();
|
||||
void on_radf_pushButton_input_clicked();
|
||||
void on_radf_pushButton_output_clicked();
|
||||
void on_radf_pushButton_log_clicked();
|
||||
void on_pdb_pushButton_workDir_clicked();
|
||||
void on_pdb_pushButton_input_clicked();
|
||||
void on_pdb_pushButton_agl_clicked();
|
||||
void on_pdb_pushButton_output_clicked();
|
||||
void on_pdb_pushButton_log_clicked();
|
||||
// clear signals
|
||||
void on_trj_pushButton_clear_clicked();
|
||||
void on_statgen_pushButton_clear_clicked();
|
||||
void on_envir_pushButton_clear_clicked();
|
||||
void on_radf_pushButton_clear_clicked();
|
||||
void on_pdb_pushButton_clear_clicked();
|
||||
// interaction (statgen)
|
||||
void on_statgen_comboBox_int_currentIndexChanged(int index);
|
||||
void on_stagen_pushButton_intSave_clicked();
|
||||
void on_statgen_doubleSpinBox_int_editingFinished();
|
||||
void on_statgen_pushButton_intAdd_clicked();
|
||||
void on_stagen_pushButton_intRem_clicked();
|
||||
// start events
|
||||
void on_trj_pushButton_start_clicked();
|
||||
void on_statgen_pushButton_start_clicked();
|
||||
void on_envir_pushButton_start_clicked();
|
||||
void on_radf_pushButton_start_clicked();
|
||||
void on_pdb_pushButton_start_clicked();
|
||||
// completion
|
||||
void on_tabWidget_currentChanged(int index);
|
||||
// window signals
|
||||
void createAtomTypes();
|
||||
void createAgglFile();
|
||||
void aboutWin();
|
||||
void settingsWinShow();
|
||||
void aglallWinShow();
|
||||
|
||||
private:
|
||||
Ui::MainWindow *ui;
|
||||
void update_interaction();
|
||||
float *statgen_crit;
|
||||
|
||||
void start_events_trj();
|
||||
void start_events_statgen();
|
||||
void start_events_envir();
|
||||
void start_events_radf();
|
||||
void start_events_pdb();
|
||||
|
||||
Clear_items *clear_items;
|
||||
friend class Clear_items;
|
||||
Update_fields *update_fields;
|
||||
friend class Update_fields;
|
||||
Start_events *start_events;
|
||||
|
||||
// window signals
|
||||
void createActions();
|
||||
};
|
||||
|
||||
#endif /* MAINWINDOW_H */
|
||||
File diff suppressed because it is too large
Load Diff
@@ -0,0 +1,41 @@
|
||||
######################################################################
|
||||
# Automatically generated by qmake (2.01a) ?? ??? 5 17:39:40 2013
|
||||
######################################################################
|
||||
|
||||
TEMPLATE = app
|
||||
TARGET =
|
||||
DEPENDPATH += .
|
||||
INCLUDEPATH += .
|
||||
CONFIG += qwt
|
||||
|
||||
# Input
|
||||
HEADERS += mainwindow.h \
|
||||
errorwindow.h \
|
||||
clear_items.h \
|
||||
start_events.h \
|
||||
update_fields.h \
|
||||
atomtypeswindow.h \
|
||||
agglwindow.h \
|
||||
aboutwindow.h \
|
||||
statgengraphwindow.h \
|
||||
settingswindow.h \
|
||||
aglallwindow.h
|
||||
FORMS += mainwindow.ui \
|
||||
errorwindow.ui \
|
||||
atomtypeswindow.ui \
|
||||
agglwindow.ui \
|
||||
aboutwindow.ui \
|
||||
statgengraphwindow.ui \
|
||||
settingswindow.ui \
|
||||
aglallwindow.ui
|
||||
SOURCES += main.cpp mainwindow.cpp \
|
||||
errorwindow.cpp \
|
||||
clear_items.cpp \
|
||||
start_events.cpp \
|
||||
update_fields.cpp \
|
||||
atomtypeswindow.cpp \
|
||||
agglwindow.cpp \
|
||||
aboutwindow.cpp \
|
||||
statgengraphwindow.cpp \
|
||||
settingswindow.cpp \
|
||||
aglallwindow.cpp
|
||||
@@ -0,0 +1,257 @@
|
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<value type="QString">-r</value>
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<value type="double" key="Analyzer.Valgrind.Callgrind.VisualisationMinimumCostRatio">10</value>
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<value type="bool" key="Analyzer.Valgrind.FilterExternalIssues">true</value>
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<value type="int" key="Analyzer.Valgrind.NumCallers">25</value>
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<valuelist type="QVariantList" key="Analyzer.Valgrind.RemovedSuppressionFiles"/>
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<value type="bool" key="Analyzer.Valgrind.TrackOrigins">true</value>
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<value type="QString" key="Analyzer.Valgrind.ValgrindExecutable">valgrind</value>
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<value type="int">4</value>
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<value type="int">6</value>
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<value type="int">7</value>
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<value type="int">8</value>
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<value type="int">9</value>
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<value type="int">10</value>
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<value type="int">11</value>
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<value type="int">12</value>
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<value type="int">13</value>
|
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<value type="int">14</value>
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</valuelist>
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<value type="int" key="PE.EnvironmentAspect.Base">2</value>
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<valuelist type="QVariantList" key="PE.EnvironmentAspect.Changes"/>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">mathmech</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">Qt4ProjectManager.Qt4RunConfiguration:/home/arcanis/Documents/github/moldyn/mathmech/src/mathmech.pro</value>
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<value type="QString" key="Qt4ProjectManager.Qt4RunConfiguration.CommandLineArguments"></value>
|
||||
<value type="QString" key="Qt4ProjectManager.Qt4RunConfiguration.ProFile">mathmech.pro</value>
|
||||
<value type="bool" key="Qt4ProjectManager.Qt4RunConfiguration.UseDyldImageSuffix">false</value>
|
||||
<value type="bool" key="Qt4ProjectManager.Qt4RunConfiguration.UseTerminal">false</value>
|
||||
<value type="QString" key="Qt4ProjectManager.Qt4RunConfiguration.UserWorkingDirectory"></value>
|
||||
<value type="uint" key="RunConfiguration.QmlDebugServerPort">3768</value>
|
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<value type="bool" key="RunConfiguration.UseCppDebugger">true</value>
|
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<value type="bool" key="RunConfiguration.UseCppDebuggerAuto">false</value>
|
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<value type="bool" key="RunConfiguration.UseMultiProcess">false</value>
|
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<value type="bool" key="RunConfiguration.UseQmlDebugger">false</value>
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<value type="bool" key="RunConfiguration.UseQmlDebuggerAuto">true</value>
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<value type="int">1</value>
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<variable>ProjectExplorer.Project.Updater.EnvironmentId</variable>
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<value type="QByteArray">{ab3ec085-9c1a-4bfc-af86-f7898da68a64}</value>
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<variable>ProjectExplorer.Project.Updater.FileVersion</variable>
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<value type="int">14</value>
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</qtcreator>
|
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@@ -0,0 +1,245 @@
|
||||
#include <QDir>
|
||||
#include <QKeyEvent>
|
||||
#include <QFileDialog>
|
||||
#include <QTextStream>
|
||||
|
||||
#include "errorwindow.h"
|
||||
#include "mainwindow.h"
|
||||
#include "ui_mainwindow.h"
|
||||
|
||||
#include "settingswindow.h"
|
||||
#include "ui_settingswindow.h"
|
||||
|
||||
SettingsWindow::SettingsWindow(MainWindow *parent) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::SettingsWindow)
|
||||
{
|
||||
ui->setupUi(this);
|
||||
_parent = parent;
|
||||
|
||||
#ifdef _WIN32
|
||||
configpath = QFileInfo(QDir::currentPath(), ("mathmech.ini")).absoluteFilePath();
|
||||
#elif __linux
|
||||
configpath = QFileInfo(QDir(QDir::homePath() + "/.config"), ("mathmech.conf")).absoluteFilePath();
|
||||
#else
|
||||
return;
|
||||
#endif
|
||||
if (QFileInfo(configpath).exists())
|
||||
readSettings();
|
||||
else
|
||||
{
|
||||
setDefaults();
|
||||
applySettings();
|
||||
}
|
||||
showSettings();
|
||||
}
|
||||
|
||||
SettingsWindow::~SettingsWindow()
|
||||
{
|
||||
delete ui;
|
||||
}
|
||||
|
||||
// ESC press event
|
||||
void SettingsWindow::keyPressEvent(QKeyEvent *pressedKey)
|
||||
{
|
||||
if (pressedKey->key() == Qt::Key_Escape)
|
||||
close();
|
||||
}
|
||||
|
||||
void SettingsWindow::applySettings()
|
||||
{
|
||||
errorwin = new ErrorWindow(this);
|
||||
|
||||
QString mm_trj_path = ui->settings_lineEdit_trj->text();
|
||||
QString mm_statgen_path = ui->settings_lineEdit_statgen->text();
|
||||
QString mm_envir_path = ui->settings_lineEdit_envir->text();
|
||||
QString mm_agl_path = ui->settings_lineEdit_agl->text();
|
||||
QString mm_radf_path = ui->settings_lineEdit_radf->text();
|
||||
QString mm_trj2pdb_path = ui->settings_lineEdit_trj2pdb->text();
|
||||
|
||||
if ((!QFile(mm_trj_path).exists()) || (mm_trj_path == "") ||
|
||||
(!QFile(mm_statgen_path).exists()) || (mm_statgen_path == "") ||
|
||||
(!QFile(mm_envir_path).exists()) || (mm_envir_path == "") ||
|
||||
(!QFile(mm_agl_path).exists()) || (mm_agl_path == "") ||
|
||||
(!QFile(mm_radf_path).exists()) || (mm_radf_path == "") ||
|
||||
(!QFile(mm_trj2pdb_path).exists()) || (mm_trj2pdb_path == ""))
|
||||
{
|
||||
errorwin->set_message(7);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
|
||||
if (ui->settings_comboBox_lang->currentIndex() == 0)
|
||||
_parent->language = QString("eng");
|
||||
else if (ui->settings_comboBox_lang->currentIndex() == 1)
|
||||
_parent->language = QString("rus");
|
||||
_parent->mm_trj_path = mm_trj_path;
|
||||
_parent->mm_statgen_path = mm_statgen_path;
|
||||
_parent->mm_envir_path = mm_envir_path;
|
||||
_parent->mm_radf_path = mm_radf_path;
|
||||
_parent->mm_trj2pdb_path = mm_trj2pdb_path;
|
||||
_parent->mm_agl_path = mm_agl_path;
|
||||
|
||||
delete errorwin;
|
||||
printSettings();
|
||||
}
|
||||
|
||||
void SettingsWindow::printSettings()
|
||||
{
|
||||
errorwin = new ErrorWindow(this);
|
||||
|
||||
QFile conf_file(configpath);
|
||||
if (!conf_file.open(QIODevice::WriteOnly | QIODevice::Text))
|
||||
{
|
||||
errorwin->set_message(9);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
QTextStream out(&conf_file);
|
||||
out << "LANG=" << _parent->language << "\n";
|
||||
out << "MM_TRJ_PATH=" << _parent->mm_trj_path << "\n";
|
||||
out << "MM_STATGEN_PATH=" << _parent->mm_statgen_path << "\n";
|
||||
out << "MM_ENVIR_PATH=" << _parent->mm_envir_path << "\n";
|
||||
out << "MM_RADF_PATH=" << _parent->mm_radf_path << "\n";
|
||||
out << "MM_TRJ2PDB_PATH=" << _parent->mm_trj2pdb_path << "\n";
|
||||
out << "MM_AGL_PATH=" << _parent->mm_agl_path << "\n";
|
||||
conf_file.close();
|
||||
|
||||
delete errorwin;
|
||||
}
|
||||
|
||||
void SettingsWindow::setDefaults()
|
||||
{
|
||||
QString suffix = "";
|
||||
#ifdef _WIN32
|
||||
suffix = QString(".exe");
|
||||
#endif
|
||||
_parent->language = QString("eng");
|
||||
_parent->mm_trj_path = QDir::currentPath() + QDir::separator() + "mm_trj" + suffix;
|
||||
_parent->mm_statgen_path = QDir::currentPath() + QDir::separator() + "mm_statgen" + suffix;
|
||||
_parent->mm_envir_path = QDir::currentPath() + QDir::separator() + "mm_envir" + suffix;
|
||||
_parent->mm_radf_path = QDir::currentPath() + QDir::separator() + "mm_radf" + suffix;
|
||||
_parent->mm_trj2pdb_path = QDir::currentPath() + QDir::separator() + "mm_trj2pdb" + suffix;
|
||||
_parent->mm_agl_path = QDir::currentPath() + QDir::separator() + "mm_agl" + suffix;
|
||||
}
|
||||
|
||||
void SettingsWindow::readSettings()
|
||||
{
|
||||
errorwin = new ErrorWindow(this);
|
||||
|
||||
QFile conf_file(configpath);
|
||||
if (!conf_file.open(QIODevice::ReadOnly | QIODevice::Text))
|
||||
{
|
||||
errorwin->set_message(9);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
QTextStream out(&conf_file);
|
||||
QStringList text = out.readAll().split(QString("\n"), QString::SkipEmptyParts);
|
||||
conf_file.close();
|
||||
|
||||
for (int i=0; i<text.count(); i++)
|
||||
if (text[i].contains(QString("LANG=")))
|
||||
_parent->language = text[i].split(QString("LANG="), QString::SkipEmptyParts)[0];
|
||||
else if (text[i].contains(QString("MM_TRJ_PATH=")))
|
||||
_parent->mm_trj_path = text[i].split(QString("MM_TRJ_PATH="), QString::SkipEmptyParts)[0];
|
||||
else if (text[i].contains(QString("MM_STATGEN_PATH=")))
|
||||
_parent->mm_statgen_path = text[i].split(QString("MM_STATGEN_PATH="), QString::SkipEmptyParts)[0];
|
||||
else if (text[i].contains(QString("MM_ENVIR_PATH=")))
|
||||
_parent->mm_envir_path = text[i].split(QString("MM_ENVIR_PATH="), QString::SkipEmptyParts)[0];
|
||||
else if (text[i].contains(QString("MM_RADF_PATH=")))
|
||||
_parent->mm_radf_path = text[i].split(QString("MM_RADF_PATH="), QString::SkipEmptyParts)[0];
|
||||
else if (text[i].contains(QString("MM_TRJ2PDB_PATH=")))
|
||||
_parent->mm_trj2pdb_path = text[i].split(QString("MM_TRJ2PDB_PATH="), QString::SkipEmptyParts)[0];
|
||||
else if (text[i].contains(QString("MM_AGL_PATH=")))
|
||||
_parent->mm_agl_path = text[i].split(QString("MM_AGL_PATH="), QString::SkipEmptyParts)[0];
|
||||
|
||||
delete errorwin;
|
||||
}
|
||||
|
||||
void SettingsWindow::showSettings()
|
||||
{
|
||||
ui->settings_lineEdit_trj->setText(_parent->mm_trj_path);
|
||||
ui->settings_lineEdit_statgen->setText(_parent->mm_statgen_path);
|
||||
ui->settings_lineEdit_envir->setText(_parent->mm_envir_path);
|
||||
ui->settings_lineEdit_radf->setText(_parent->mm_radf_path);
|
||||
ui->settings_lineEdit_agl->setText(_parent->mm_agl_path);
|
||||
ui->settings_lineEdit_trj2pdb->setText(_parent->mm_trj2pdb_path);
|
||||
if (_parent->language == QString("eng"))
|
||||
ui->settings_comboBox_lang->setCurrentIndex(0);
|
||||
else if (_parent->language == QString("rus"))
|
||||
ui->settings_comboBox_lang->setCurrentIndex(1);
|
||||
}
|
||||
|
||||
void SettingsWindow::on_settings_pushButton_save_clicked()
|
||||
{
|
||||
applySettings();
|
||||
close();
|
||||
}
|
||||
|
||||
// browse signals
|
||||
void SettingsWindow::on_settings_pushButton_trj_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select component"),
|
||||
QDir::currentPath(),
|
||||
tr("All files (*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->settings_lineEdit_trj->setText(filename);
|
||||
}
|
||||
|
||||
void SettingsWindow::on_settings_pushButton_statgen_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select component"),
|
||||
QDir::currentPath(),
|
||||
tr("All files (*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->settings_lineEdit_statgen->setText(filename);
|
||||
}
|
||||
|
||||
void SettingsWindow::on_settings_pushButton_envir_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select component"),
|
||||
QDir::currentPath(),
|
||||
tr("All files (*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->settings_lineEdit_envir->setText(filename);
|
||||
}
|
||||
|
||||
void SettingsWindow::on_settings_pushButton_radf_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select component"),
|
||||
QDir::currentPath(),
|
||||
tr("All files (*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->settings_lineEdit_radf->setText(filename);
|
||||
}
|
||||
|
||||
void SettingsWindow::on_settings_pushButton_trj2pdb_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select component"),
|
||||
QDir::currentPath(),
|
||||
tr("All files (*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->settings_lineEdit_trj2pdb->setText(filename);
|
||||
}
|
||||
|
||||
void SettingsWindow::on_settings_pushButton_agl_clicked()
|
||||
{
|
||||
QString filename = QFileDialog::getOpenFileName(
|
||||
this,
|
||||
tr("Select component"),
|
||||
QDir::currentPath(),
|
||||
tr("All files (*)"));
|
||||
if (!filename.isEmpty())
|
||||
ui->settings_lineEdit_agl->setText(filename);
|
||||
}
|
||||
@@ -0,0 +1,45 @@
|
||||
#ifndef SETTINGSWINDOW_H
|
||||
#define SETTINGSWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
|
||||
class MainWindow;
|
||||
class ErrorWindow;
|
||||
|
||||
namespace Ui {
|
||||
class SettingsWindow;
|
||||
}
|
||||
|
||||
class SettingsWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit SettingsWindow(MainWindow *parent = 0);
|
||||
~SettingsWindow();
|
||||
void applySettings();
|
||||
void printSettings();
|
||||
void readSettings();
|
||||
void setDefaults();
|
||||
void showSettings();
|
||||
|
||||
private slots:
|
||||
void on_settings_pushButton_save_clicked();
|
||||
void on_settings_pushButton_trj_clicked();
|
||||
void on_settings_pushButton_statgen_clicked();
|
||||
void on_settings_pushButton_envir_clicked();
|
||||
void on_settings_pushButton_radf_clicked();
|
||||
void on_settings_pushButton_trj2pdb_clicked();
|
||||
void on_settings_pushButton_agl_clicked();
|
||||
|
||||
private:
|
||||
Ui::SettingsWindow *ui;
|
||||
QString configpath;
|
||||
MainWindow *_parent;
|
||||
ErrorWindow *errorwin;
|
||||
|
||||
// ESC pressed event
|
||||
void keyPressEvent(QKeyEvent *pressedKey);
|
||||
};
|
||||
|
||||
#endif /* SETTINGSWINDOW_H */
|
||||
@@ -0,0 +1,372 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<ui version="4.0">
|
||||
<class>SettingsWindow</class>
|
||||
<widget class="QMainWindow" name="SettingsWindow">
|
||||
<property name="geometry">
|
||||
<rect>
|
||||
<x>0</x>
|
||||
<y>0</y>
|
||||
<width>392</width>
|
||||
<height>320</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="windowTitle">
|
||||
<string>Settings</string>
|
||||
</property>
|
||||
<widget class="QWidget" name="centralwidget">
|
||||
<layout class="QVBoxLayout" name="verticalLayout">
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="settings_layout_trj">
|
||||
<item>
|
||||
<widget class="QLabel" name="settings_label_trj">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>mm_trj</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_trj"/>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_trj">
|
||||
<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="settings_layout_statgen">
|
||||
<item>
|
||||
<widget class="QLabel" name="settings_label_statgen">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>mm_statgen</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_statgen"/>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_statgen">
|
||||
<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="settings_layout_envir">
|
||||
<item>
|
||||
<widget class="QLabel" name="settings_label_envir">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>mm_envir</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_envir"/>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_envir">
|
||||
<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="settings_layout_radf">
|
||||
<item>
|
||||
<widget class="QLabel" name="settings_label_radf">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>mm_radf</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_radf"/>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_radf">
|
||||
<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="settings_layout_trj2pdb">
|
||||
<item>
|
||||
<widget class="QLabel" name="settings_label_trj2pdb">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>mm_trj2pdb</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_trj2pdb"/>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_pushButton_trj2pdb">
|
||||
<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="settings_layout_agl">
|
||||
<item>
|
||||
<widget class="QLabel" name="settings_label_agl">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>0</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>mm_agl</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QLineEdit" name="settings_lineEdit_agl"/>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QPushButton" name="settings_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="settings_layout_lang">
|
||||
<item>
|
||||
<widget class="QLabel" name="settings_label_lang">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>110</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string notr="true">Language</string>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item>
|
||||
<widget class="QComboBox" name="settings_comboBox_lang">
|
||||
<property name="sizePolicy">
|
||||
<sizepolicy hsizetype="Expanding" vsizetype="Fixed">
|
||||
<horstretch>0</horstretch>
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>English</string>
|
||||
</property>
|
||||
</item>
|
||||
<item>
|
||||
<property name="text">
|
||||
<string>Russian</string>
|
||||
</property>
|
||||
</item>
|
||||
</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>51</height>
|
||||
</size>
|
||||
</property>
|
||||
</spacer>
|
||||
</item>
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="settings_layout_buttons">
|
||||
<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="settings_pushButton_save">
|
||||
<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="settings_pushButton_close">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>80</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
</layout>
|
||||
</item>
|
||||
</layout>
|
||||
</widget>
|
||||
</widget>
|
||||
<tabstops>
|
||||
<tabstop>settings_lineEdit_trj</tabstop>
|
||||
<tabstop>settings_pushButton_trj</tabstop>
|
||||
<tabstop>settings_lineEdit_statgen</tabstop>
|
||||
<tabstop>settings_pushButton_statgen</tabstop>
|
||||
<tabstop>settings_lineEdit_envir</tabstop>
|
||||
<tabstop>settings_pushButton_envir</tabstop>
|
||||
<tabstop>settings_lineEdit_radf</tabstop>
|
||||
<tabstop>settings_pushButton_radf</tabstop>
|
||||
<tabstop>settings_lineEdit_trj2pdb</tabstop>
|
||||
<tabstop>settings_pushButton_trj2pdb</tabstop>
|
||||
<tabstop>settings_lineEdit_agl</tabstop>
|
||||
<tabstop>settings_pushButton_agl</tabstop>
|
||||
<tabstop>settings_comboBox_lang</tabstop>
|
||||
<tabstop>settings_pushButton_close</tabstop>
|
||||
<tabstop>settings_pushButton_save</tabstop>
|
||||
</tabstops>
|
||||
<resources/>
|
||||
<connections>
|
||||
<connection>
|
||||
<sender>settings_pushButton_close</sender>
|
||||
<signal>clicked()</signal>
|
||||
<receiver>SettingsWindow</receiver>
|
||||
<slot>close()</slot>
|
||||
<hints>
|
||||
<hint type="sourcelabel">
|
||||
<x>337</x>
|
||||
<y>299</y>
|
||||
</hint>
|
||||
<hint type="destinationlabel">
|
||||
<x>343</x>
|
||||
<y>319</y>
|
||||
</hint>
|
||||
</hints>
|
||||
</connection>
|
||||
</connections>
|
||||
</ui>
|
||||
@@ -0,0 +1,551 @@
|
||||
#include <QDir>
|
||||
|
||||
#include "mainwindow.h"
|
||||
#include "ui_mainwindow.h"
|
||||
#include "errorwindow.h"
|
||||
|
||||
#include "start_events.h"
|
||||
|
||||
Start_events::Start_events(MainWindow *wid) :
|
||||
parent(wid)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
bool Start_events::start_trj(QString mm_trj_path,
|
||||
QString workDir,
|
||||
QString input,
|
||||
QString type,
|
||||
QString steps,
|
||||
QString atomType,
|
||||
QString mask,
|
||||
QString totalTypes,
|
||||
QString log)
|
||||
{
|
||||
// error check
|
||||
errorwin = new ErrorWindow(parent);
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(0);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((input == "") || (!QFile(input).exists()))
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((atomType == "") || (!QFile(atomType).exists()))
|
||||
{
|
||||
errorwin->set_message(3);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (mask == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((log != QString("#")) && (log == ""))
|
||||
{
|
||||
errorwin->set_message(6);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (!QFile(mm_trj_path).exists())
|
||||
{
|
||||
errorwin->set_message(7);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
delete errorwin;
|
||||
|
||||
// exec
|
||||
QString command;
|
||||
command.append(mm_trj_path);
|
||||
if (input.contains(QDir::separator()))
|
||||
command.append(" -i " + QFileInfo(input).absoluteFilePath());
|
||||
else
|
||||
command.append(" -i " + QFileInfo(QDir(workDir), input).absoluteFilePath());
|
||||
command.append(" -t " + type);
|
||||
command.append(" -s " + steps);
|
||||
if (atomType.contains(QDir::separator()))
|
||||
command.append(" -a " + QFileInfo(atomType).absoluteFilePath());
|
||||
else
|
||||
command.append(" -a " + QFileInfo(QDir(workDir), atomType).absoluteFilePath());
|
||||
command.append(" -o " + QFileInfo(QDir(workDir), mask).absoluteFilePath());
|
||||
command.append(" -tt " + totalTypes);
|
||||
if (log != QString("#"))
|
||||
{
|
||||
if (log.contains(QDir::separator()))
|
||||
command.append(" -l " + QFileInfo(log).absoluteFilePath());
|
||||
else
|
||||
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
|
||||
}
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
return true;
|
||||
}
|
||||
|
||||
bool Start_events::start_statgen(QString mm_statgen_path,
|
||||
QString workDir,
|
||||
QString mask,
|
||||
QString firstStep,
|
||||
QString lastStep,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString atom0, QString atom1, QString atom2, QString atom3,
|
||||
QString inter,
|
||||
QString output,
|
||||
QString depth,
|
||||
QString log)
|
||||
{
|
||||
// error check
|
||||
errorwin = new ErrorWindow(parent);
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(0);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (mask == "")
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (inter == "")
|
||||
{
|
||||
errorwin->set_message(10);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((log != QString("#")) && (log == ""))
|
||||
{
|
||||
errorwin->set_message(6);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (!QFile(mm_statgen_path).exists())
|
||||
{
|
||||
errorwin->set_message(7);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
delete errorwin;
|
||||
|
||||
// exec
|
||||
QString command;
|
||||
command.append(mm_statgen_path);
|
||||
if (mask.contains(QDir::separator()))
|
||||
command.append(" -i " + QFileInfo(mask).absoluteFilePath());
|
||||
else
|
||||
command.append(" -i " + QFileInfo(QDir(workDir), mask).absoluteFilePath());
|
||||
command.append(" -s " + firstStep + "," + lastStep);
|
||||
command.append(" -c " + cellX + "," + cellY + "," + cellZ);
|
||||
command.append(" -a " + atom0);
|
||||
if (atom1 != QString("#"))
|
||||
command.append("," + atom1);
|
||||
if (atom2 != QString("#"))
|
||||
command.append("," + atom2);
|
||||
if (atom3 != QString("#"))
|
||||
command.append("," + atom3);
|
||||
command.append(inter);
|
||||
if (output.contains(QDir::separator()))
|
||||
command.append(" -o " + QFileInfo(output).absoluteFilePath());
|
||||
else
|
||||
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
|
||||
if (depth != QString("#"))
|
||||
command.append(" -g " + depth);
|
||||
if (log != QString("#"))
|
||||
{
|
||||
if (log.contains(QDir::separator()))
|
||||
command.append(" -l " + QFileInfo(log).absoluteFilePath());
|
||||
else
|
||||
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
|
||||
}
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
return true;
|
||||
}
|
||||
|
||||
bool Start_events::start_statgen_analysis(QString mm_statgen_path,
|
||||
QString workDir,
|
||||
QString mask,
|
||||
QString firstStep,
|
||||
QString lastStep,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString atom0, QString atom1, QString atom2, QString atom3,
|
||||
QString inter,
|
||||
QString output,
|
||||
QString depth,
|
||||
QString log,
|
||||
float int_step)
|
||||
{
|
||||
// error check
|
||||
errorwin = new ErrorWindow(parent);
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(0);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (mask == "")
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (inter == "")
|
||||
{
|
||||
errorwin->set_message(10);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((log != QString("#")) && (log == ""))
|
||||
{
|
||||
errorwin->set_message(6);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (int_step == 0.0)
|
||||
{
|
||||
errorwin->set_message(12);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (!QFile(mm_statgen_path).exists())
|
||||
{
|
||||
errorwin->set_message(7);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
delete errorwin;
|
||||
|
||||
// parsing criteria
|
||||
int imax = 10;
|
||||
QStringList inter_list = inter.split(QString(" -r "), QString::SkipEmptyParts);
|
||||
float *inter_list_one;
|
||||
inter_list_one = new float[16*inter_list.count()];
|
||||
for (int i=0; i<16*inter_list.count(); i++)
|
||||
inter_list_one[i] = -1.0;
|
||||
float item;
|
||||
int index;
|
||||
for (int i=0; i<inter_list.count(); i++)
|
||||
for (int j=0; j<inter_list[i].split(QString(","), QString::SkipEmptyParts).count(); j++)
|
||||
{
|
||||
item = inter_list[i].split(QString(","), QString::SkipEmptyParts)[j].
|
||||
split(QString(":"), QString::SkipEmptyParts)[1].toFloat();
|
||||
index = inter_list[i].split(QString(","), QString::SkipEmptyParts)[j].
|
||||
split(QString(":"), QString::SkipEmptyParts)[0].
|
||||
split(QString("-"), QString::SkipEmptyParts)[0].toInt() +
|
||||
inter_list[i].split(QString(","), QString::SkipEmptyParts)[j].
|
||||
split(QString(":"), QString::SkipEmptyParts)[0].
|
||||
split(QString("-"), QString::SkipEmptyParts)[1].toInt() * 4;
|
||||
inter_list_one[16*i+index] = item;
|
||||
}
|
||||
for (int i=0; i<16*inter_list.count(); i++)
|
||||
if (inter_list_one[i] > 0.0)
|
||||
while (imax*int_step > inter_list_one[i])
|
||||
imax--;
|
||||
|
||||
// exec
|
||||
for (int i=-imax; i<=imax; i++)
|
||||
{
|
||||
QString command;
|
||||
command.append(mm_statgen_path);
|
||||
if (mask.contains(QDir::separator()))
|
||||
command.append(" -i " + QFileInfo(mask).absoluteFilePath());
|
||||
else
|
||||
command.append(" -i " + QFileInfo(QDir(workDir), mask).absoluteFilePath());
|
||||
command.append(" -s " + firstStep + "," + lastStep);
|
||||
command.append(" -c " + cellX + "," + cellY + "," + cellZ);
|
||||
command.append(" -a " + atom0);
|
||||
if (atom1 != QString("#"))
|
||||
command.append("," + atom1);
|
||||
if (atom2 != QString("#"))
|
||||
command.append("," + atom2);
|
||||
if (atom3 != QString("#"))
|
||||
command.append("," + atom3);
|
||||
command.append(inter);
|
||||
if (output.contains(QDir::separator()))
|
||||
command.append(" -o " + QFileInfo(output).absoluteFilePath());
|
||||
else
|
||||
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
|
||||
if (depth != QString("#"))
|
||||
command.append(" -g " + depth);
|
||||
if (log != QString("#"))
|
||||
{
|
||||
if (log.contains(QDir::separator()))
|
||||
command.append(" -l " + QFileInfo(log).absoluteFilePath());
|
||||
else
|
||||
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
|
||||
}
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
}
|
||||
delete inter_list_one;
|
||||
return true;
|
||||
}
|
||||
|
||||
bool Start_events::start_envir(QString mm_envir_path,
|
||||
QString workDir,
|
||||
QString input,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString output,
|
||||
QString molecule,
|
||||
QString radius,
|
||||
QString log)
|
||||
{
|
||||
// error check
|
||||
errorwin = new ErrorWindow(parent);
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(0);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (input == "")
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((log != QString("#")) && (log == ""))
|
||||
{
|
||||
errorwin->set_message(6);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (!QFile(mm_envir_path).exists())
|
||||
{
|
||||
errorwin->set_message(7);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
delete errorwin;
|
||||
|
||||
// exec
|
||||
QString command;
|
||||
command.append(mm_envir_path);
|
||||
if (input.contains(QDir::separator()))
|
||||
command.append(" -i " + QFileInfo(input).absoluteFilePath());
|
||||
else
|
||||
command.append(" -i " + QFileInfo(QDir(workDir), input).absoluteFilePath());
|
||||
command.append(" -c " + cellX + "," + cellY + "," + cellZ);
|
||||
if (output.contains(QDir::separator()))
|
||||
command.append(" -o " + QFileInfo(output).absoluteFilePath());
|
||||
else
|
||||
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
|
||||
command.append(" -n " + molecule);
|
||||
command.append(" -r " + radius);
|
||||
if (log != QString("#"))
|
||||
{
|
||||
if (log.contains(QDir::separator()))
|
||||
command.append(" -l " + QFileInfo(log).absoluteFilePath());
|
||||
else
|
||||
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
|
||||
}
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
return true;
|
||||
}
|
||||
|
||||
bool Start_events::start_radf(QString mm_radf_path,
|
||||
QString workDir,
|
||||
QString mask,
|
||||
QString firstStep,
|
||||
QString lastStep,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString output,
|
||||
QString atom0, QString atom1, QString atom2,
|
||||
QString atom3, QString atom4, QString atom5,
|
||||
QString radMin, QString radMax, QString radStep,
|
||||
QString angMin, QString angMax, QString angStep,
|
||||
QString log, int matrix)
|
||||
{
|
||||
// error check
|
||||
errorwin = new ErrorWindow(parent);
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(0);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (mask == "")
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (atom1 != QString("#"))
|
||||
if ((atom0 == atom1) || (atom0 == atom2) || (atom1 == atom2) ||
|
||||
(atom3 == atom4) || (atom3 == atom5) || (atom4 == atom5))
|
||||
{
|
||||
errorwin->set_message(2);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((log != QString("#")) && (log == ""))
|
||||
{
|
||||
errorwin->set_message(6);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (!QFile(mm_radf_path).exists())
|
||||
{
|
||||
errorwin->set_message(7);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
delete errorwin;
|
||||
|
||||
// exec
|
||||
QString command;
|
||||
command.append(mm_radf_path);
|
||||
if (mask.contains(QDir::separator()))
|
||||
command.append(" -i " + QFileInfo(mask).absoluteFilePath());
|
||||
else
|
||||
command.append(" -i " + QFileInfo(QDir(workDir), mask).absoluteFilePath());
|
||||
command.append(" -s " + firstStep + "," + lastStep);
|
||||
command.append(" -c " + cellX + "," + cellY + "," + cellZ);
|
||||
if (atom1 == QString("#"))
|
||||
command.append(" -at " + atom0 + "-" + atom3);
|
||||
else
|
||||
command.append(" -at " + atom0 + "," + atom1 + "," + atom2 +
|
||||
"-" + atom3 + "," + atom4 + "," + atom5);
|
||||
if (output.contains(QDir::separator()))
|
||||
command.append(" -o " + QFileInfo(output).absoluteFilePath());
|
||||
else
|
||||
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
|
||||
command.append(" -r " + radMin + "," + radMax);
|
||||
command.append(" -rs " + radStep);
|
||||
if (angStep != QString("#"))
|
||||
{
|
||||
command.append(" -a " + angMin + "," + angMax);
|
||||
command.append(" -as " + angStep);
|
||||
}
|
||||
if (matrix == 1)
|
||||
command.append(" -m ");
|
||||
if (log != QString("#"))
|
||||
{
|
||||
if (log.contains(QDir::separator()))
|
||||
command.append(" -l " + QFileInfo(log).absoluteFilePath());
|
||||
else
|
||||
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
|
||||
}
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
return true;
|
||||
}
|
||||
|
||||
bool Start_events::start_pdb(QString mm_pdb_path,
|
||||
QString workDir,
|
||||
QString input,
|
||||
QString agl,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString output,
|
||||
QString log)
|
||||
{
|
||||
// error check
|
||||
errorwin = new ErrorWindow(parent);
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(0);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (input == "")
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((agl != QString("#")) && (agl == ""))
|
||||
{
|
||||
errorwin->set_message(1);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(4);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if ((log != QString("#")) && (log == ""))
|
||||
{
|
||||
errorwin->set_message(6);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
if (!QFile(mm_pdb_path).exists())
|
||||
{
|
||||
errorwin->set_message(7);
|
||||
errorwin->show();
|
||||
return false;
|
||||
}
|
||||
delete errorwin;
|
||||
|
||||
// exec
|
||||
QString command;
|
||||
command.append(mm_pdb_path);
|
||||
if (agl != QString("#"))
|
||||
{
|
||||
if (agl.contains(QDir::separator()))
|
||||
command.append(" -a " + QFileInfo(agl).absoluteFilePath());
|
||||
else
|
||||
command.append(" -a " + QFileInfo(QDir(workDir), agl).absoluteFilePath());
|
||||
}
|
||||
if (input.contains(QDir::separator()))
|
||||
command.append(" -i " + QFileInfo(input).absoluteFilePath());
|
||||
else
|
||||
command.append(" -i " + QFileInfo(QDir(workDir), input).absoluteFilePath());
|
||||
if (agl != QString("#"))
|
||||
command.append(" -c " + cellX + "," + cellY + "," + cellZ);
|
||||
if (output.contains(QDir::separator()))
|
||||
command.append(" -o " + QFileInfo(output).absoluteFilePath());
|
||||
else
|
||||
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
|
||||
if (log != QString("#"))
|
||||
{
|
||||
if (log.contains(QDir::separator()))
|
||||
command.append(" -l " + QFileInfo(log).absoluteFilePath());
|
||||
else
|
||||
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
|
||||
}
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
return true;
|
||||
}
|
||||
@@ -0,0 +1,85 @@
|
||||
#ifndef START_EVENTS_H
|
||||
#define START_EVENTS_H
|
||||
|
||||
#include <QWidget>
|
||||
|
||||
class MainWindow;
|
||||
class ErrorWindow;
|
||||
|
||||
class Start_events : public QWidget
|
||||
{
|
||||
Q_OBJECT
|
||||
public:
|
||||
explicit Start_events(MainWindow *wid = 0);
|
||||
bool start_trj(QString mm_trj_path,
|
||||
QString workDir,
|
||||
QString input,
|
||||
QString type,
|
||||
QString steps,
|
||||
QString atomType,
|
||||
QString mask,
|
||||
QString totalTypes,
|
||||
QString log);
|
||||
bool start_statgen(QString mm_statgen_path,
|
||||
QString workDir,
|
||||
QString mask,
|
||||
QString firstStep,
|
||||
QString lastStep,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString atom0, QString atom1, QString atom2, QString atom3,
|
||||
QString inter,
|
||||
QString output,
|
||||
QString depth,
|
||||
QString log);
|
||||
bool start_statgen_analysis(QString mm_statgen_path,
|
||||
QString workDir,
|
||||
QString mask,
|
||||
QString firstStep,
|
||||
QString lastStep,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString atom0, QString atom1, QString atom2, QString atom3,
|
||||
QString inter,
|
||||
QString output,
|
||||
QString depth,
|
||||
QString log,
|
||||
float int_step);
|
||||
bool start_envir(QString mm_envir_path,
|
||||
QString workDir,
|
||||
QString input,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString output,
|
||||
QString molecule,
|
||||
QString radius,
|
||||
QString log);
|
||||
bool start_radf(QString mm_radf_path,
|
||||
QString workDir,
|
||||
QString mask,
|
||||
QString firstStep,
|
||||
QString lastStep,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString output,
|
||||
QString atom0, QString atom1, QString atom2,
|
||||
QString atom3, QString atom4, QString atom5,
|
||||
QString radMin, QString radMax, QString radStep,
|
||||
QString angMin, QString angMax, QString angStep,
|
||||
QString log, int matrix);
|
||||
bool start_pdb(QString mm_pdb_path,
|
||||
QString workDir,
|
||||
QString input,
|
||||
QString agl,
|
||||
QString cellX, QString cellY, QString cellZ,
|
||||
QString output,
|
||||
QString log);
|
||||
|
||||
signals:
|
||||
|
||||
public slots:
|
||||
|
||||
private slots:
|
||||
|
||||
private:
|
||||
MainWindow *parent;
|
||||
ErrorWindow *errorwin;
|
||||
};
|
||||
|
||||
#endif /* START_EVENTS_H */
|
||||
@@ -0,0 +1,159 @@
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
#include <QTextStream>
|
||||
|
||||
#include <qwt/qwt_plot.h>
|
||||
#include <qwt/qwt_plot_curve.h>
|
||||
#include <qwt/qwt_series_data.h>
|
||||
|
||||
#include "statgengraphwindow.h"
|
||||
#include "ui_statgengraphwindow.h"
|
||||
|
||||
StatgenGraphWindow::StatgenGraphWindow(QWidget *parent, QString inputfile) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::StatgenGraphWindow)
|
||||
{
|
||||
ui->setupUi(this);
|
||||
|
||||
_inputfile = inputfile;
|
||||
|
||||
readData();
|
||||
paintGraph();
|
||||
}
|
||||
|
||||
StatgenGraphWindow::~StatgenGraphWindow()
|
||||
{
|
||||
delete ui;
|
||||
}
|
||||
|
||||
// ESC press event
|
||||
void StatgenGraphWindow::keyPressEvent(QKeyEvent *pressedKey)
|
||||
{
|
||||
if (pressedKey->key() == Qt::Key_Escape)
|
||||
close();
|
||||
}
|
||||
|
||||
void StatgenGraphWindow::paintGraph()
|
||||
{
|
||||
plot = new QwtPlot(ui->centralwidget);
|
||||
plot->setMinimumSize(QSize(322, 280));
|
||||
ui->verticalLayout->addWidget(plot);
|
||||
|
||||
plot->setFont(QFont("Times New Roman", 8, QFont::Bold));
|
||||
plot->setAxisFont(QwtPlot::xBottom, QFont("Times New Roman", 8, QFont::Bold));
|
||||
plot->setAxisFont(QwtPlot::yLeft, QFont("Times New Roman", 8, QFont::Bold));
|
||||
plot->setAxisAutoScale(QwtPlot::xBottom, true);
|
||||
plot->setAxisAutoScale(QwtPlot::yLeft, true);
|
||||
plot->setAutoReplot(true);
|
||||
|
||||
QPen pen;
|
||||
switch (type)
|
||||
{
|
||||
case 0:
|
||||
plot->setAxisTitle(QwtPlot::xBottom, trUtf8("N"));
|
||||
plot->setAxisTitle(QwtPlot::yLeft, trUtf8("p"));
|
||||
|
||||
pen = QPen(QColor(0,0,0));
|
||||
QwtPlotCurve *p_curve;
|
||||
p_curve = new QwtPlotCurve(QString("p"));
|
||||
p_curve->setPen(pen);
|
||||
p_curve->attach(plot);
|
||||
p_curve->setSamples(x_axis, p_points);
|
||||
|
||||
QwtPlotCurve *pn_curve;
|
||||
pen = QPen(QColor(255,0,0));
|
||||
pn_curve = new QwtPlotCurve(QString("pn"));
|
||||
pn_curve->setPen(pen);
|
||||
pn_curve->attach(plot);
|
||||
pn_curve->setSamples(x_axis, pn_points);
|
||||
break;
|
||||
case 1:
|
||||
plot->setAxisTitle(QwtPlot::xBottom, trUtf8("r"));
|
||||
plot->setAxisTitle(QwtPlot::yLeft, trUtf8("g"));
|
||||
|
||||
pen = QPen(QColor(0,0,0));
|
||||
QwtPlotCurve *radf_curve;
|
||||
radf_curve = new QwtPlotCurve(QString("RDF"));
|
||||
radf_curve->setPen(pen);
|
||||
radf_curve->attach(plot);
|
||||
radf_curve->setSamples(x_axis, p_points);
|
||||
break;
|
||||
}
|
||||
plot->replot();
|
||||
}
|
||||
|
||||
void StatgenGraphWindow::readData()
|
||||
{
|
||||
QString tmp_str;
|
||||
QFile inp_file(_inputfile);
|
||||
inp_file.open(QIODevice::ReadOnly);
|
||||
tmp_str = QString(inp_file.readLine());
|
||||
int matrix=0;
|
||||
if (tmp_str.contains(QString("statgen")))
|
||||
type = 0;
|
||||
else if (tmp_str.contains(QString("radf")))
|
||||
type = 1;
|
||||
while (!tmp_str.contains(QString("SUMMARY STATISTIC")))
|
||||
{
|
||||
tmp_str = QString(inp_file.readLine());
|
||||
if ((type == 1) && (tmp_str.contains(QString("MATRIX="))))
|
||||
matrix = tmp_str.split(QString("MATRIX="), QString::SkipEmptyParts)[0].toInt();
|
||||
}
|
||||
if (matrix == 0)
|
||||
{
|
||||
tmp_str = QString(inp_file.readLine());
|
||||
tmp_str = QString(inp_file.readLine());
|
||||
}
|
||||
|
||||
switch(type)
|
||||
{
|
||||
case 0:
|
||||
tmp_str = QString(inp_file.readLine());
|
||||
while (!tmp_str.contains(QString("---")))
|
||||
{
|
||||
x_axis.append(tmp_str.split(QString(" "), QString::SkipEmptyParts)[0].toDouble());
|
||||
p_points.append(tmp_str.split(QString(" "), QString::SkipEmptyParts)[3].toDouble());
|
||||
pn_points.append(tmp_str.split(QString(" "), QString::SkipEmptyParts)[4].toDouble());
|
||||
tmp_str = QString(inp_file.readLine());
|
||||
}
|
||||
break;
|
||||
case 1:
|
||||
tmp_str = QString(inp_file.readLine());
|
||||
while (!tmp_str.contains(QString("---")))
|
||||
{
|
||||
x_axis.append(tmp_str.split(QString(" "), QString::SkipEmptyParts)[0].toDouble());
|
||||
switch(matrix)
|
||||
{
|
||||
case 0:
|
||||
p_points.append(tmp_str.split(QString(" "), QString::SkipEmptyParts)[3].toDouble());
|
||||
break;
|
||||
case 1:
|
||||
p_points.append(tmp_str.split(QString(" "), QString::SkipEmptyParts)[1].toDouble());
|
||||
break;
|
||||
}
|
||||
tmp_str = QString(inp_file.readLine());
|
||||
}
|
||||
break;
|
||||
}
|
||||
inp_file.close();
|
||||
}
|
||||
|
||||
void StatgenGraphWindow::on_graph_pushButton_save_clicked()
|
||||
{
|
||||
QPixmap qPix = QPixmap::grabWidget(plot);
|
||||
QString filename = QFileDialog::getSaveFileName(
|
||||
this,
|
||||
tr("Save image as..."),
|
||||
QDir::currentPath(),
|
||||
tr("JPEG file (*.jpeg);;Portable Network Graphics file (*.png);;Bitmap file (*.bmp)"));
|
||||
if (!filename.isEmpty())
|
||||
{
|
||||
if (filename.contains(QRegExp("jpeg")))
|
||||
qPix.save(filename, "JPEG");
|
||||
else if (filename.contains(QRegExp("png")))
|
||||
qPix.save(filename, "PNG");
|
||||
else if (filename.contains(QRegExp("bmp")))
|
||||
qPix.save(filename, "BMP");
|
||||
}
|
||||
}
|
||||
@@ -0,0 +1,36 @@
|
||||
#ifndef STATGENGRAPHWINDOW_H
|
||||
#define STATGENGRAPHWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
#include <qwt/qwt_plot.h>
|
||||
|
||||
namespace Ui {
|
||||
class StatgenGraphWindow;
|
||||
}
|
||||
|
||||
class StatgenGraphWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit StatgenGraphWindow(QWidget *parent = 0, QString inputfile = "");
|
||||
~StatgenGraphWindow();
|
||||
void paintGraph();
|
||||
void readData();
|
||||
|
||||
private slots:
|
||||
void on_graph_pushButton_save_clicked();
|
||||
|
||||
private:
|
||||
Ui::StatgenGraphWindow *ui;
|
||||
QwtPlot *plot;
|
||||
QVector<double> x_axis;
|
||||
QVector<double> p_points;
|
||||
QVector<double> pn_points;
|
||||
int type;
|
||||
QString _inputfile;
|
||||
|
||||
void keyPressEvent(QKeyEvent *pressedKey);
|
||||
};
|
||||
|
||||
#endif /* STATGENGRAPHWINDOW_H */
|
||||
@@ -0,0 +1,93 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<ui version="4.0">
|
||||
<class>StatgenGraphWindow</class>
|
||||
<widget class="QMainWindow" name="StatgenGraphWindow">
|
||||
<property name="geometry">
|
||||
<rect>
|
||||
<x>0</x>
|
||||
<y>0</y>
|
||||
<width>418</width>
|
||||
<height>299</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="windowTitle">
|
||||
<string>Graph</string>
|
||||
</property>
|
||||
<widget class="QWidget" name="centralwidget">
|
||||
<layout class="QVBoxLayout" name="verticalLayout">
|
||||
<item>
|
||||
<layout class="QHBoxLayout" name="graph_layout_buttons">
|
||||
<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="graph_pushButton_save">
|
||||
<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="graph_pushButton_close">
|
||||
<property name="minimumSize">
|
||||
<size>
|
||||
<width>80</width>
|
||||
<height>23</height>
|
||||
</size>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Close</string>
|
||||
</property>
|
||||
<property name="autoDefault">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
</layout>
|
||||
</item>
|
||||
</layout>
|
||||
</widget>
|
||||
</widget>
|
||||
<tabstops>
|
||||
<tabstop>graph_pushButton_save</tabstop>
|
||||
<tabstop>graph_pushButton_close</tabstop>
|
||||
</tabstops>
|
||||
<resources/>
|
||||
<connections>
|
||||
<connection>
|
||||
<sender>graph_pushButton_close</sender>
|
||||
<signal>clicked()</signal>
|
||||
<receiver>StatgenGraphWindow</receiver>
|
||||
<slot>close()</slot>
|
||||
<hints>
|
||||
<hint type="sourcelabel">
|
||||
<x>400</x>
|
||||
<y>322</y>
|
||||
</hint>
|
||||
<hint type="destinationlabel">
|
||||
<x>400</x>
|
||||
<y>342</y>
|
||||
</hint>
|
||||
</hints>
|
||||
</connection>
|
||||
</connections>
|
||||
</ui>
|
||||
@@ -0,0 +1,221 @@
|
||||
#include <QDir>
|
||||
#include <math.h>
|
||||
|
||||
#include "mainwindow.h"
|
||||
#include "ui_mainwindow.h"
|
||||
|
||||
#include "update_fields.h"
|
||||
|
||||
Update_fields::Update_fields(MainWindow *wid) :
|
||||
parent(wid)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
void Update_fields::setup_def_statgen()
|
||||
{
|
||||
// set work directory
|
||||
parent->ui->statgen_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text());
|
||||
// set mask
|
||||
parent->ui->statgen_lineEdit_input->setText(parent->ui->trj_lineEdit_output->text());
|
||||
// set steps
|
||||
parent->ui->statgen_spinBox_stepsLast->setValue(parent->ui->trj_spinBox_steps->value());
|
||||
// set cell size
|
||||
float cellX, cellY, cellZ;
|
||||
QStringList tmp_str;
|
||||
QString input = parent->ui->trj_lineEdit_input->text();
|
||||
if (input.contains(QDir::separator()))
|
||||
input = QFileInfo(input).absoluteFilePath();
|
||||
else
|
||||
input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath();
|
||||
QFile inp_trj(input);
|
||||
bool exists = inp_trj.open(QIODevice::ReadOnly);
|
||||
if (!exists)
|
||||
return;
|
||||
if (parent->ui->trj_comboBox_type->currentIndex() == 0)
|
||||
{
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
if (tmp_str[1] != QString("frame"))
|
||||
return;
|
||||
for (int i=0; i<2; i++)
|
||||
inp_trj.readLine();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat();
|
||||
}
|
||||
else if (parent->ui->trj_comboBox_type->currentIndex() == 1)
|
||||
{
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
bool ok = false;
|
||||
cellX = tmp_str[0].toInt(&ok, 10);
|
||||
if (!ok)
|
||||
return;
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellX = tmp_str[0].toFloat();
|
||||
cellY = tmp_str[1].toFloat();
|
||||
cellZ = tmp_str[2].toFloat();
|
||||
}
|
||||
else
|
||||
return;
|
||||
inp_trj.close();
|
||||
parent->ui->statgen_doubleSpinBox_cellX->setValue(cellX);
|
||||
parent->ui->statgen_doubleSpinBox_cellY->setValue(cellY);
|
||||
parent->ui->statgen_doubleSpinBox_cellZ->setValue(cellZ);
|
||||
}
|
||||
|
||||
void Update_fields::setup_def_envir()
|
||||
{
|
||||
// set work directory
|
||||
parent->ui->envir_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text());
|
||||
// set cell size
|
||||
float cellX, cellY, cellZ;
|
||||
QStringList tmp_str;
|
||||
QString input = parent->ui->trj_lineEdit_input->text();
|
||||
if (input.contains(QDir::separator()))
|
||||
input = QFileInfo(input).absoluteFilePath();
|
||||
else
|
||||
input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath();
|
||||
QFile inp_trj(input);
|
||||
bool exists = inp_trj.open(QIODevice::ReadOnly);
|
||||
if (!exists)
|
||||
return;
|
||||
if (parent->ui->trj_comboBox_type->currentIndex() == 0)
|
||||
{
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
if (tmp_str[1] != QString("frame"))
|
||||
return;
|
||||
for (int i=0; i<2; i++)
|
||||
inp_trj.readLine();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat();
|
||||
}
|
||||
else if (parent->ui->trj_comboBox_type->currentIndex() == 1)
|
||||
{
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
bool ok = false;
|
||||
cellX = tmp_str[0].toInt(&ok, 10);
|
||||
if (!ok)
|
||||
return;
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellX = tmp_str[0].toFloat();
|
||||
cellY = tmp_str[1].toFloat();
|
||||
cellZ = tmp_str[2].toFloat();
|
||||
}
|
||||
else
|
||||
return;
|
||||
inp_trj.close();
|
||||
parent->ui->envir_doubleSpinBox_cellX->setValue(cellX);
|
||||
parent->ui->envir_doubleSpinBox_cellY->setValue(cellY);
|
||||
parent->ui->envir_doubleSpinBox_cellZ->setValue(cellZ);
|
||||
}
|
||||
|
||||
void Update_fields::setup_def_radf()
|
||||
{
|
||||
// set work directory
|
||||
parent->ui->radf_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text());
|
||||
// set mask
|
||||
parent->ui->radf_lineEdit_input->setText(parent->ui->trj_lineEdit_output->text());
|
||||
// set steps
|
||||
parent->ui->radf_spinBox_stepsLast->setValue(parent->ui->trj_spinBox_steps->value());
|
||||
// set cell size
|
||||
float cellX, cellY, cellZ;
|
||||
QStringList tmp_str;
|
||||
QString input = parent->ui->trj_lineEdit_input->text();
|
||||
if (input.contains(QDir::separator()))
|
||||
input = QFileInfo(input).absoluteFilePath();
|
||||
else
|
||||
input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath();
|
||||
QFile inp_trj(input);
|
||||
bool exists = inp_trj.open(QIODevice::ReadOnly);
|
||||
if (!exists)
|
||||
return;
|
||||
if (parent->ui->trj_comboBox_type->currentIndex() == 0)
|
||||
{
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
if (tmp_str[1] != QString("frame"))
|
||||
return;
|
||||
for (int i=0; i<2; i++)
|
||||
inp_trj.readLine();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat();
|
||||
}
|
||||
else if (parent->ui->trj_comboBox_type->currentIndex() == 1)
|
||||
{
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
bool ok = false;
|
||||
cellX = tmp_str[0].toInt(&ok, 10);
|
||||
if (!ok)
|
||||
return;
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellX = tmp_str[0].toFloat();
|
||||
cellY = tmp_str[1].toFloat();
|
||||
cellZ = tmp_str[2].toFloat();
|
||||
}
|
||||
else
|
||||
return;
|
||||
inp_trj.close();
|
||||
parent->ui->radf_doubleSpinBox_cellX->setValue(cellX);
|
||||
parent->ui->radf_doubleSpinBox_cellY->setValue(cellY);
|
||||
parent->ui->radf_doubleSpinBox_cellZ->setValue(cellZ);
|
||||
}
|
||||
|
||||
void Update_fields::setup_def_pdb()
|
||||
{
|
||||
// set work directory
|
||||
parent->ui->pdb_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text());
|
||||
// set cell size
|
||||
float cellX, cellY, cellZ;
|
||||
QStringList tmp_str;
|
||||
QString input = parent->ui->trj_lineEdit_input->text();
|
||||
if (input.contains(QDir::separator()))
|
||||
input = QFileInfo(input).absoluteFilePath();
|
||||
else
|
||||
input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath();
|
||||
QFile inp_trj(input);
|
||||
bool exists = inp_trj.open(QIODevice::ReadOnly);
|
||||
if (!exists)
|
||||
return;
|
||||
if (parent->ui->trj_comboBox_type->currentIndex() == 0)
|
||||
{
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
if (tmp_str[1] != QString("frame"))
|
||||
return;
|
||||
for (int i=0; i<2; i++)
|
||||
inp_trj.readLine();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat();
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat();
|
||||
}
|
||||
else if (parent->ui->trj_comboBox_type->currentIndex() == 1)
|
||||
{
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
bool ok = false;
|
||||
cellX = tmp_str[0].toInt(&ok, 10);
|
||||
if (!ok)
|
||||
return;
|
||||
tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
|
||||
cellX = tmp_str[0].toFloat();
|
||||
cellY = tmp_str[1].toFloat();
|
||||
cellZ = tmp_str[2].toFloat();
|
||||
}
|
||||
else
|
||||
return;
|
||||
inp_trj.close();
|
||||
parent->ui->pdb_doubleSpinBox_cellX->setValue(cellX);
|
||||
parent->ui->pdb_doubleSpinBox_cellY->setValue(cellY);
|
||||
parent->ui->pdb_doubleSpinBox_cellZ->setValue(cellZ);
|
||||
}
|
||||
@@ -0,0 +1,26 @@
|
||||
#ifndef UPDATE_FIELDS_H
|
||||
#define UPDATE_FIELDS_H
|
||||
|
||||
#include <QWidget>
|
||||
|
||||
class MainWindow;
|
||||
|
||||
class Update_fields : public QWidget
|
||||
{
|
||||
Q_OBJECT
|
||||
public:
|
||||
explicit Update_fields(MainWindow *wid = 0);
|
||||
void setup_def_statgen();
|
||||
void setup_def_envir();
|
||||
void setup_def_radf();
|
||||
void setup_def_pdb();
|
||||
|
||||
signals:
|
||||
|
||||
public slots:
|
||||
|
||||
private:
|
||||
MainWindow *parent;
|
||||
};
|
||||
|
||||
#endif /* UPDATE_FIELDS_H */
|
||||
Reference in New Issue
Block a user