mirror of
https://github.com/arcan1s/moldyn.git
synced 2026-05-22 15:56:16 +00:00
Added mathmech
+ added files * bug fix in mm_trj
This commit is contained in:
arcan1s
@@ -0,0 +1,289 @@
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#############################################################################
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# Makefile for building: mathmech
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# Generated by qmake (2.01a) (Qt 4.8.5) on: ?? ??? 6 23:41:09 2013
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# Project: mathmech.pro
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# Template: app
|
||||
# Command: /usr/lib/qt4/bin/qmake -o Makefile mathmech.pro
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#############################################################################
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||||
|
||||
####### Compiler, tools and options
|
||||
|
||||
CC = gcc
|
||||
CXX = g++
|
||||
DEFINES = -DQT_NO_DEBUG -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 -I. -I. -I.
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||||
LINK = g++
|
||||
LFLAGS = -Wl,-O1,--sort-common,--as-needed,-z,relro -Wl,-O1
|
||||
LIBS = $(SUBLIBS) -L/usr/lib -lQtGui -lQtCore -lpthread
|
||||
AR = ar cqs
|
||||
RANLIB =
|
||||
QMAKE = /usr/lib/qt4/bin/qmake
|
||||
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 = ./
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||||
|
||||
####### Files
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||||
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||||
SOURCES = main.cpp \
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mainwindow.cpp \
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errorwindow.cpp \
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clear_items.cpp \
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start_events.cpp moc_mainwindow.cpp \
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||||
moc_errorwindow.cpp \
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moc_clear_items.cpp \
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moc_start_events.cpp
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||||
OBJECTS = main.o \
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||||
mainwindow.o \
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errorwindow.o \
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clear_items.o \
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start_events.o \
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moc_mainwindow.o \
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moc_errorwindow.o \
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moc_clear_items.o \
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moc_start_events.o
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DIST = /usr/share/qt4/mkspecs/common/unix.conf \
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||||
/usr/share/qt4/mkspecs/common/linux.conf \
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||||
/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/shared.prf \
|
||||
/usr/share/qt4/mkspecs/features/unix/gdb_dwarf_index.prf \
|
||||
/usr/share/qt4/mkspecs/features/warn_on.prf \
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||||
/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 \
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||||
/usr/share/qt4/mkspecs/features/uic.prf \
|
||||
/usr/share/qt4/mkspecs/features/yacc.prf \
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||||
/usr/share/qt4/mkspecs/features/lex.prf \
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||||
/usr/share/qt4/mkspecs/features/include_source_dir.prf \
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||||
mathmech.pro
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QMAKE_TARGET = mathmech
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||||
DESTDIR =
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TARGET = mathmech
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||||
|
||||
first: all
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||||
####### 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)
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||||
|
||||
$(TARGET): ui_mainwindow.h ui_errorwindow.h $(OBJECTS)
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||||
$(LINK) $(LFLAGS) -o $(TARGET) $(OBJECTS) $(OBJCOMP) $(LIBS)
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|
||||
Makefile: mathmech.pro /usr/share/qt4/mkspecs/linux-g++/qmake.conf /usr/share/qt4/mkspecs/common/unix.conf \
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/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/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/libQtGui.prl \
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||||
/usr/lib/libQtCore.prl
|
||||
$(QMAKE) -o Makefile mathmech.pro
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||||
/usr/share/qt4/mkspecs/common/unix.conf:
|
||||
/usr/share/qt4/mkspecs/common/linux.conf:
|
||||
/usr/share/qt4/mkspecs/common/gcc-base.conf:
|
||||
/usr/share/qt4/mkspecs/common/gcc-base-unix.conf:
|
||||
/usr/share/qt4/mkspecs/common/g++-base.conf:
|
||||
/usr/share/qt4/mkspecs/common/g++-unix.conf:
|
||||
/usr/share/qt4/mkspecs/qconfig.pri:
|
||||
/usr/share/qt4/mkspecs/modules/qt_phonon.pri:
|
||||
/usr/share/qt4/mkspecs/modules/qt_webkit.pri:
|
||||
/usr/share/qt4/mkspecs/features/qt_functions.prf:
|
||||
/usr/share/qt4/mkspecs/features/qt_config.prf:
|
||||
/usr/share/qt4/mkspecs/features/exclusive_builds.prf:
|
||||
/usr/share/qt4/mkspecs/features/default_pre.prf:
|
||||
/usr/share/qt4/mkspecs/features/release.prf:
|
||||
/usr/share/qt4/mkspecs/features/default_post.prf:
|
||||
/usr/share/qt4/mkspecs/features/shared.prf:
|
||||
/usr/share/qt4/mkspecs/features/unix/gdb_dwarf_index.prf:
|
||||
/usr/share/qt4/mkspecs/features/warn_on.prf:
|
||||
/usr/share/qt4/mkspecs/features/qt.prf:
|
||||
/usr/share/qt4/mkspecs/features/unix/thread.prf:
|
||||
/usr/share/qt4/mkspecs/features/moc.prf:
|
||||
/usr/share/qt4/mkspecs/features/resources.prf:
|
||||
/usr/share/qt4/mkspecs/features/uic.prf:
|
||||
/usr/share/qt4/mkspecs/features/yacc.prf:
|
||||
/usr/share/qt4/mkspecs/features/lex.prf:
|
||||
/usr/share/qt4/mkspecs/features/include_source_dir.prf:
|
||||
/usr/lib/libQtGui.prl:
|
||||
/usr/lib/libQtCore.prl:
|
||||
qmake: FORCE
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||||
@$(QMAKE) -o Makefile mathmech.pro
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||||
|
||||
dist:
|
||||
@$(CHK_DIR_EXISTS) .tmp/mathmech1.0.0 || $(MKDIR) .tmp/mathmech1.0.0
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||||
$(COPY_FILE) --parents $(SOURCES) $(DIST) .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.h errorwindow.h clear_items.h start_events.h .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents main.cpp mainwindow.cpp errorwindow.cpp clear_items.cpp start_events.cpp .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.ui errorwindow.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 . && $(DEL_FILE) -r .tmp/mathmech1.0.0
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||||
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||||
|
||||
clean:compiler_clean
|
||||
-$(DEL_FILE) $(OBJECTS)
|
||||
-$(DEL_FILE) *~ core *.core
|
||||
|
||||
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||||
####### 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
|
||||
compiler_moc_header_clean:
|
||||
-$(DEL_FILE) moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.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) $(INCPATH) start_events.h -o moc_start_events.cpp
|
||||
|
||||
compiler_rcc_make_all:
|
||||
compiler_rcc_clean:
|
||||
compiler_image_collection_make_all: qmake_image_collection.cpp
|
||||
compiler_image_collection_clean:
|
||||
-$(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
|
||||
compiler_uic_clean:
|
||||
-$(DEL_FILE) ui_mainwindow.h ui_errorwindow.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
|
||||
|
||||
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 mainwindow.h \
|
||||
ui_mainwindow.h \
|
||||
clear_items.h \
|
||||
start_events.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 start_events.h \
|
||||
mainwindow.h \
|
||||
ui_mainwindow.h \
|
||||
errorwindow.h \
|
||||
ui_errorwindow.h
|
||||
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o start_events.o start_events.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
|
||||
|
||||
####### Install
|
||||
|
||||
install: FORCE
|
||||
|
||||
uninstall: FORCE
|
||||
|
||||
FORCE:
|
||||
|
||||
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@@ -0,0 +1,103 @@
|
||||
#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();
|
||||
}
|
||||
|
||||
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();
|
||||
}
|
||||
|
||||
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 +1,27 @@
|
||||
#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:
|
||||
MainWindow *parent;
|
||||
};
|
||||
|
||||
#endif /* CLEAR_ITEMS_H */
|
||||
@@ -0,0 +1,63 @@
|
||||
#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(QString language, int mess)
|
||||
{
|
||||
QString message;
|
||||
if (language == QString("eng"))
|
||||
{
|
||||
switch(mess)
|
||||
{
|
||||
case 0:
|
||||
message = QString("Work directory does not exists");
|
||||
break;
|
||||
case 1:
|
||||
message = QString("Input file does not exists");
|
||||
break;
|
||||
case 2:
|
||||
message = QString("Number of steps is not set");
|
||||
break;
|
||||
case 3:
|
||||
message = QString("Atom types file does not exists");
|
||||
break;
|
||||
case 4:
|
||||
message = QString("Output file is not set");
|
||||
break;
|
||||
case 5:
|
||||
message = QString("Number of total types is not set");
|
||||
break;
|
||||
case 6:
|
||||
message = QString("Log file is not set");
|
||||
break;
|
||||
case 7:
|
||||
message = QString("Component is not found");
|
||||
break;
|
||||
case 8:
|
||||
message = QString("Cell size is not set");
|
||||
break;
|
||||
case 9:
|
||||
message = QString("Atom types are not set");
|
||||
break;
|
||||
case 10:
|
||||
message = QString ("Interactions are not set");
|
||||
break;
|
||||
case 11:
|
||||
message = QString ("Depth is not set");
|
||||
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(QString language, 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 +1,552 @@
|
||||
#include <QFileDialog>
|
||||
#include <QDir>
|
||||
|
||||
#include "mainwindow.h"
|
||||
#include "ui_mainwindow.h"
|
||||
#include "clear_items.h"
|
||||
#include "start_events.h"
|
||||
|
||||
MainWindow::MainWindow(QWidget *parent) :
|
||||
QMainWindow(parent),
|
||||
ui(new Ui::MainWindow),
|
||||
clear_items(new Clear_items(this)),
|
||||
start_events(new Start_events(this))
|
||||
{
|
||||
ui->setupUi(this);
|
||||
statgen_crit = new float[10];
|
||||
|
||||
ui->statusBar->showMessage(QString("Ready"));
|
||||
|
||||
// TODO: read config
|
||||
language = QString("eng");
|
||||
mm_agl_path = QString("/home/arcanis/mathmech/bin/mm_agl");
|
||||
mm_envir_path = QString("/home/arcanis/mathmech/bin/mm_envir");
|
||||
mm_radf_path = QString("/home/arcanis/mathmech/bin/mm_radf");
|
||||
mm_statgen_path = QString("/home/arcanis/mathmech/bin/mm_statgen");
|
||||
mm_trj_path = QString("/home/arcanis/mathmech/bin/mm_trj");
|
||||
mm_trj2pdb_path = QString("/home/arcanis/mathmech/bin/mm_trj2pdb");
|
||||
}
|
||||
|
||||
MainWindow::~MainWindow()
|
||||
{
|
||||
delete ui;
|
||||
delete clear_items;
|
||||
delete start_events;
|
||||
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);
|
||||
ui->trj_lineEdit_log->clear();
|
||||
}
|
||||
}
|
||||
|
||||
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);
|
||||
ui->statgen_spinBox_depth->setValue(10);
|
||||
}
|
||||
}
|
||||
|
||||
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);
|
||||
ui->statgen_lineEdit_log->clear();
|
||||
}
|
||||
}
|
||||
|
||||
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_spinBox_atoms1->setValue(0);
|
||||
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_spinBox_atoms2->setValue(0);
|
||||
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);
|
||||
ui->statgen_spinBox_atoms3->setValue(0);
|
||||
}
|
||||
update_interaction();
|
||||
}
|
||||
|
||||
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);
|
||||
ui->envir_lineEdit_log->clear();
|
||||
}
|
||||
}
|
||||
|
||||
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);
|
||||
ui->radf_spinBox_atoms1->setValue(0);
|
||||
ui->radf_spinBox_atoms2->setValue(0);
|
||||
ui->radf_spinBox_atoms4->setValue(0);
|
||||
ui->radf_spinBox_atoms5->setValue(0);
|
||||
}
|
||||
}
|
||||
|
||||
void MainWindow::on_radf_checkBox_ang_stateChanged(int arg1)
|
||||
{
|
||||
if (arg1 == 0)
|
||||
{
|
||||
ui->radf_doubleSpinBox_angMax->setDisabled(true);
|
||||
ui->radf_doubleSpinBox_angMin->setDisabled(true);
|
||||
ui->radf_doubleSpinBox_angStep->setDisabled(true);
|
||||
}
|
||||
else if (arg1 == 2)
|
||||
{
|
||||
ui->radf_doubleSpinBox_angMax->setEnabled(true);
|
||||
ui->radf_doubleSpinBox_angMin->setEnabled(true);
|
||||
ui->radf_doubleSpinBox_angStep->setEnabled(true);
|
||||
ui->radf_doubleSpinBox_angMax->setValue(90.0);
|
||||
ui->radf_doubleSpinBox_angMin->setValue(0.0);
|
||||
ui->radf_doubleSpinBox_angStep->setValue(15.0);
|
||||
}
|
||||
}
|
||||
|
||||
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);
|
||||
ui->radf_lineEdit_log->clear();
|
||||
}
|
||||
}
|
||||
|
||||
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->clear();
|
||||
ui->pdb_doubleSpinBox_cellX->setValue(0.1);
|
||||
ui->pdb_doubleSpinBox_cellY->setValue(0.1);
|
||||
ui->pdb_doubleSpinBox_cellZ->setValue(0.1);
|
||||
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);
|
||||
ui->pdb_lineEdit_log->clear();
|
||||
}
|
||||
}
|
||||
|
||||
// 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_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_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_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->envir_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_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()
|
||||
{
|
||||
if (int curIndex = ui->statgen_listWidget_int->currentRow() > -1)
|
||||
delete ui->statgen_listWidget_int->item(curIndex-1);
|
||||
}
|
||||
|
||||
// start signals
|
||||
void MainWindow::on_trj_pushButton_start_clicked()
|
||||
{
|
||||
start_events->start_trj(mm_trj_path);
|
||||
}
|
||||
|
||||
void MainWindow::on_statgen_pushButton_start_clicked()
|
||||
{
|
||||
start_events->start_statgen(mm_statgen_path);
|
||||
}
|
||||
@@ -0,0 +1,88 @@
|
||||
#ifndef MAINWINDOW_H
|
||||
#define MAINWINDOW_H
|
||||
|
||||
#include <QMainWindow>
|
||||
|
||||
class Clear_items;
|
||||
class Start_events;
|
||||
|
||||
namespace Ui {
|
||||
class MainWindow;
|
||||
}
|
||||
|
||||
class MainWindow : public QMainWindow
|
||||
{
|
||||
Q_OBJECT
|
||||
|
||||
public:
|
||||
explicit MainWindow(QWidget *parent = 0);
|
||||
~MainWindow();
|
||||
QString language;
|
||||
|
||||
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_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_log_clicked();
|
||||
void on_statgen_pushButton_workDir_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_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_pushButton_intAdd_clicked();
|
||||
void on_stagen_pushButton_intRem_clicked();
|
||||
// start events
|
||||
void on_trj_pushButton_start_clicked();
|
||||
void on_statgen_pushButton_start_clicked();
|
||||
|
||||
private:
|
||||
Ui::MainWindow *ui;
|
||||
void update_interaction();
|
||||
float *statgen_crit;
|
||||
QString mm_agl_path;
|
||||
QString mm_envir_path;
|
||||
QString mm_radf_path;
|
||||
QString mm_statgen_path;
|
||||
QString mm_trj_path;
|
||||
QString mm_trj2pdb_path;
|
||||
|
||||
Clear_items *clear_items;
|
||||
friend class Clear_items;
|
||||
Start_events *start_events;
|
||||
friend class Start_events;
|
||||
};
|
||||
|
||||
#endif /* MAINWINDOW_H */
|
||||
File diff suppressed because it is too large
Load Diff
Executable
BIN
Binary file not shown.
@@ -0,0 +1,20 @@
|
||||
######################################################################
|
||||
# Automatically generated by qmake (2.01a) ?? ??? 5 17:39:40 2013
|
||||
######################################################################
|
||||
|
||||
TEMPLATE = app
|
||||
TARGET =
|
||||
DEPENDPATH += .
|
||||
INCLUDEPATH += .
|
||||
|
||||
# Input
|
||||
HEADERS += mainwindow.h \
|
||||
errorwindow.h \
|
||||
clear_items.h \
|
||||
start_events.h
|
||||
FORMS += mainwindow.ui \
|
||||
errorwindow.ui
|
||||
SOURCES += main.cpp mainwindow.cpp \
|
||||
errorwindow.cpp \
|
||||
clear_items.cpp \
|
||||
start_events.cpp
|
||||
@@ -0,0 +1,257 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<!DOCTYPE QtCreatorProject>
|
||||
<!-- Written by QtCreator 2.8.0, 2013-08-07T23:29:43. -->
|
||||
<qtcreator>
|
||||
<data>
|
||||
<variable>ProjectExplorer.Project.ActiveTarget</variable>
|
||||
<value type="int">0</value>
|
||||
</data>
|
||||
<data>
|
||||
<variable>ProjectExplorer.Project.EditorSettings</variable>
|
||||
<valuemap type="QVariantMap">
|
||||
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</valuelist>
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<value type="QString">-w</value>
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<value type="QString">-r</value>
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</valuelist>
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<value type="QString" key="Qt4ProjectManager.MakeStep.MakeCommand"></value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Clean</value>
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</valuemap>
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<value type="int" key="ProjectExplorer.BuildConfiguration.BuildStepListCount">2</value>
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<value type="bool" key="ProjectExplorer.BuildConfiguration.ClearSystemEnvironment">false</value>
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<valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.UserEnvironmentChanges"/>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Отладка</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
|
||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">Qt4ProjectManager.Qt4BuildConfiguration</value>
|
||||
<value type="int" key="Qt4ProjectManager.Qt4BuildConfiguration.BuildConfiguration">2</value>
|
||||
<value type="QString" key="Qt4ProjectManager.Qt4BuildConfiguration.BuildDirectory">/home/arcanis/build-mathmech-Desktop-Debug</value>
|
||||
<value type="bool" key="Qt4ProjectManager.Qt4BuildConfiguration.UseShadowBuild">true</value>
|
||||
</valuemap>
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<valuemap type="QVariantMap" key="ProjectExplorer.Target.BuildConfiguration.1">
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<valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.0">
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<valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
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<value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">qmake</value>
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||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
|
||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">QtProjectManager.QMakeBuildStep</value>
|
||||
<value type="bool" key="QtProjectManager.QMakeBuildStep.LinkQmlDebuggingLibrary">false</value>
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||||
<value type="bool" key="QtProjectManager.QMakeBuildStep.LinkQmlDebuggingLibraryAuto">true</value>
|
||||
<value type="QString" key="QtProjectManager.QMakeBuildStep.QMakeArguments"></value>
|
||||
<value type="bool" key="QtProjectManager.QMakeBuildStep.QMakeForced">false</value>
|
||||
</valuemap>
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||||
<valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.1">
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<value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
|
||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Сборка</value>
|
||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
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||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">Qt4ProjectManager.MakeStep</value>
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||||
<valuelist type="QVariantList" key="Qt4ProjectManager.MakeStep.AutomaticallyAddedMakeArguments">
|
||||
<value type="QString">-w</value>
|
||||
<value type="QString">-r</value>
|
||||
</valuelist>
|
||||
<value type="bool" key="Qt4ProjectManager.MakeStep.Clean">false</value>
|
||||
<value type="QString" key="Qt4ProjectManager.MakeStep.MakeArguments"></value>
|
||||
<value type="QString" key="Qt4ProjectManager.MakeStep.MakeCommand"></value>
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</valuemap>
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<value type="int" key="ProjectExplorer.BuildStepList.StepsCount">2</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Сборка</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Build</value>
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</valuemap>
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<valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.1">
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<valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
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<value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
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||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Сборка</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.MakeStep</value>
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<valuelist type="QVariantList" key="Qt4ProjectManager.MakeStep.AutomaticallyAddedMakeArguments">
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<value type="QString">-w</value>
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<value type="QString">-r</value>
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</valuelist>
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<value type="bool" key="Qt4ProjectManager.MakeStep.Clean">true</value>
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||||
<value type="QString" key="Qt4ProjectManager.MakeStep.MakeArguments">clean</value>
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<value type="QString" key="Qt4ProjectManager.MakeStep.MakeCommand"></value>
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</valuemap>
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<value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Очистка</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Clean</value>
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</valuemap>
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<value type="int" key="ProjectExplorer.BuildConfiguration.BuildStepListCount">2</value>
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<value type="bool" key="ProjectExplorer.BuildConfiguration.ClearSystemEnvironment">false</value>
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<valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.UserEnvironmentChanges"/>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Выпуск</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.Qt4BuildConfiguration</value>
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<value type="int" key="Qt4ProjectManager.Qt4BuildConfiguration.BuildConfiguration">0</value>
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<value type="QString" key="Qt4ProjectManager.Qt4BuildConfiguration.BuildDirectory">/home/arcanis/build-mathmech-Desktop-Release</value>
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<value type="bool" key="Qt4ProjectManager.Qt4BuildConfiguration.UseShadowBuild">true</value>
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</valuemap>
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<valuemap type="QVariantMap" key="ProjectExplorer.Target.DeployConfiguration.0">
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Установка</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Deploy</value>
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</valuemap>
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<value type="int" key="ProjectExplorer.BuildConfiguration.BuildStepListCount">1</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Локальная установка</value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
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<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.DefaultDeployConfiguration</value>
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</valuemap>
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<value type="int" key="ProjectExplorer.Target.DeployConfigurationCount">1</value>
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<valuemap type="QVariantMap" key="ProjectExplorer.Target.PluginSettings"/>
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<valuemap type="QVariantMap" key="ProjectExplorer.Target.RunConfiguration.0">
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||||
<value type="bool" key="Analyzer.Project.UseGlobal">true</value>
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||||
<valuelist type="QVariantList" key="Analyzer.Valgrind.AddedSuppressionFiles"/>
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||||
<value type="bool" key="Analyzer.Valgrind.Callgrind.CollectBusEvents">false</value>
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||||
<value type="bool" key="Analyzer.Valgrind.Callgrind.CollectSystime">false</value>
|
||||
<value type="bool" key="Analyzer.Valgrind.Callgrind.EnableBranchSim">false</value>
|
||||
<value type="bool" key="Analyzer.Valgrind.Callgrind.EnableCacheSim">false</value>
|
||||
<value type="bool" key="Analyzer.Valgrind.Callgrind.EnableEventToolTips">true</value>
|
||||
<value type="double" key="Analyzer.Valgrind.Callgrind.MinimumCostRatio">0.01</value>
|
||||
<value type="double" key="Analyzer.Valgrind.Callgrind.VisualisationMinimumCostRatio">10</value>
|
||||
<value type="bool" key="Analyzer.Valgrind.FilterExternalIssues">true</value>
|
||||
<value type="int" key="Analyzer.Valgrind.NumCallers">25</value>
|
||||
<valuelist type="QVariantList" key="Analyzer.Valgrind.RemovedSuppressionFiles"/>
|
||||
<value type="bool" key="Analyzer.Valgrind.TrackOrigins">true</value>
|
||||
<value type="QString" key="Analyzer.Valgrind.ValgrindExecutable">valgrind</value>
|
||||
<valuelist type="QVariantList" key="Analyzer.Valgrind.VisibleErrorKinds">
|
||||
<value type="int">0</value>
|
||||
<value type="int">1</value>
|
||||
<value type="int">2</value>
|
||||
<value type="int">3</value>
|
||||
<value type="int">4</value>
|
||||
<value type="int">5</value>
|
||||
<value type="int">6</value>
|
||||
<value type="int">7</value>
|
||||
<value type="int">8</value>
|
||||
<value type="int">9</value>
|
||||
<value type="int">10</value>
|
||||
<value type="int">11</value>
|
||||
<value type="int">12</value>
|
||||
<value type="int">13</value>
|
||||
<value type="int">14</value>
|
||||
</valuelist>
|
||||
<value type="int" key="PE.EnvironmentAspect.Base">2</value>
|
||||
<valuelist type="QVariantList" key="PE.EnvironmentAspect.Changes"/>
|
||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">mathmech</value>
|
||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
|
||||
<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">Qt4ProjectManager.Qt4RunConfiguration:/home/arcanis/mathmech/mathmech.pro</value>
|
||||
<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>
|
||||
<value type="bool" key="RunConfiguration.UseCppDebugger">true</value>
|
||||
<value type="bool" key="RunConfiguration.UseCppDebuggerAuto">false</value>
|
||||
<value type="bool" key="RunConfiguration.UseMultiProcess">false</value>
|
||||
<value type="bool" key="RunConfiguration.UseQmlDebugger">false</value>
|
||||
<value type="bool" key="RunConfiguration.UseQmlDebuggerAuto">true</value>
|
||||
</valuemap>
|
||||
<value type="int" key="ProjectExplorer.Target.RunConfigurationCount">1</value>
|
||||
</valuemap>
|
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</data>
|
||||
<data>
|
||||
<variable>ProjectExplorer.Project.TargetCount</variable>
|
||||
<value type="int">1</value>
|
||||
</data>
|
||||
<data>
|
||||
<variable>ProjectExplorer.Project.Updater.EnvironmentId</variable>
|
||||
<value type="QByteArray">{ab3ec085-9c1a-4bfc-af86-f7898da68a64}</value>
|
||||
</data>
|
||||
<data>
|
||||
<variable>ProjectExplorer.Project.Updater.FileVersion</variable>
|
||||
<value type="int">14</value>
|
||||
</data>
|
||||
</qtcreator>
|
||||
@@ -0,0 +1,80 @@
|
||||
/****************************************************************************
|
||||
** Meta object code from reading C++ file 'clear_items.h'
|
||||
**
|
||||
** Created by: The Qt Meta Object Compiler version 63 (Qt 4.8.5)
|
||||
**
|
||||
** WARNING! All changes made in this file will be lost!
|
||||
*****************************************************************************/
|
||||
|
||||
#include "clear_items.h"
|
||||
#if !defined(Q_MOC_OUTPUT_REVISION)
|
||||
#error "The header file 'clear_items.h' doesn't include <QObject>."
|
||||
#elif Q_MOC_OUTPUT_REVISION != 63
|
||||
#error "This file was generated using the moc from 4.8.5. It"
|
||||
#error "cannot be used with the include files from this version of Qt."
|
||||
#error "(The moc has changed too much.)"
|
||||
#endif
|
||||
|
||||
QT_BEGIN_MOC_NAMESPACE
|
||||
static const uint qt_meta_data_Clear_items[] = {
|
||||
|
||||
// content:
|
||||
6, // revision
|
||||
0, // classname
|
||||
0, 0, // classinfo
|
||||
0, 0, // methods
|
||||
0, 0, // properties
|
||||
0, 0, // enums/sets
|
||||
0, 0, // constructors
|
||||
0, // flags
|
||||
0, // signalCount
|
||||
|
||||
0 // eod
|
||||
};
|
||||
|
||||
static const char qt_meta_stringdata_Clear_items[] = {
|
||||
"Clear_items\0"
|
||||
};
|
||||
|
||||
void Clear_items::qt_static_metacall(QObject *_o, QMetaObject::Call _c, int _id, void **_a)
|
||||
{
|
||||
Q_UNUSED(_o);
|
||||
Q_UNUSED(_id);
|
||||
Q_UNUSED(_c);
|
||||
Q_UNUSED(_a);
|
||||
}
|
||||
|
||||
const QMetaObjectExtraData Clear_items::staticMetaObjectExtraData = {
|
||||
0, qt_static_metacall
|
||||
};
|
||||
|
||||
const QMetaObject Clear_items::staticMetaObject = {
|
||||
{ &QWidget::staticMetaObject, qt_meta_stringdata_Clear_items,
|
||||
qt_meta_data_Clear_items, &staticMetaObjectExtraData }
|
||||
};
|
||||
|
||||
#ifdef Q_NO_DATA_RELOCATION
|
||||
const QMetaObject &Clear_items::getStaticMetaObject() { return staticMetaObject; }
|
||||
#endif //Q_NO_DATA_RELOCATION
|
||||
|
||||
const QMetaObject *Clear_items::metaObject() const
|
||||
{
|
||||
return QObject::d_ptr->metaObject ? QObject::d_ptr->metaObject : &staticMetaObject;
|
||||
}
|
||||
|
||||
void *Clear_items::qt_metacast(const char *_clname)
|
||||
{
|
||||
if (!_clname) return 0;
|
||||
if (!strcmp(_clname, qt_meta_stringdata_Clear_items))
|
||||
return static_cast<void*>(const_cast< Clear_items*>(this));
|
||||
return QWidget::qt_metacast(_clname);
|
||||
}
|
||||
|
||||
int Clear_items::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
|
||||
{
|
||||
_id = QWidget::qt_metacall(_c, _id, _a);
|
||||
if (_id < 0)
|
||||
return _id;
|
||||
return _id;
|
||||
}
|
||||
QT_END_MOC_NAMESPACE
|
||||
@@ -0,0 +1,80 @@
|
||||
/****************************************************************************
|
||||
** Meta object code from reading C++ file 'errorwindow.h'
|
||||
**
|
||||
** Created by: The Qt Meta Object Compiler version 63 (Qt 4.8.5)
|
||||
**
|
||||
** WARNING! All changes made in this file will be lost!
|
||||
*****************************************************************************/
|
||||
|
||||
#include "errorwindow.h"
|
||||
#if !defined(Q_MOC_OUTPUT_REVISION)
|
||||
#error "The header file 'errorwindow.h' doesn't include <QObject>."
|
||||
#elif Q_MOC_OUTPUT_REVISION != 63
|
||||
#error "This file was generated using the moc from 4.8.5. It"
|
||||
#error "cannot be used with the include files from this version of Qt."
|
||||
#error "(The moc has changed too much.)"
|
||||
#endif
|
||||
|
||||
QT_BEGIN_MOC_NAMESPACE
|
||||
static const uint qt_meta_data_ErrorWindow[] = {
|
||||
|
||||
// content:
|
||||
6, // revision
|
||||
0, // classname
|
||||
0, 0, // classinfo
|
||||
0, 0, // methods
|
||||
0, 0, // properties
|
||||
0, 0, // enums/sets
|
||||
0, 0, // constructors
|
||||
0, // flags
|
||||
0, // signalCount
|
||||
|
||||
0 // eod
|
||||
};
|
||||
|
||||
static const char qt_meta_stringdata_ErrorWindow[] = {
|
||||
"ErrorWindow\0"
|
||||
};
|
||||
|
||||
void ErrorWindow::qt_static_metacall(QObject *_o, QMetaObject::Call _c, int _id, void **_a)
|
||||
{
|
||||
Q_UNUSED(_o);
|
||||
Q_UNUSED(_id);
|
||||
Q_UNUSED(_c);
|
||||
Q_UNUSED(_a);
|
||||
}
|
||||
|
||||
const QMetaObjectExtraData ErrorWindow::staticMetaObjectExtraData = {
|
||||
0, qt_static_metacall
|
||||
};
|
||||
|
||||
const QMetaObject ErrorWindow::staticMetaObject = {
|
||||
{ &QMainWindow::staticMetaObject, qt_meta_stringdata_ErrorWindow,
|
||||
qt_meta_data_ErrorWindow, &staticMetaObjectExtraData }
|
||||
};
|
||||
|
||||
#ifdef Q_NO_DATA_RELOCATION
|
||||
const QMetaObject &ErrorWindow::getStaticMetaObject() { return staticMetaObject; }
|
||||
#endif //Q_NO_DATA_RELOCATION
|
||||
|
||||
const QMetaObject *ErrorWindow::metaObject() const
|
||||
{
|
||||
return QObject::d_ptr->metaObject ? QObject::d_ptr->metaObject : &staticMetaObject;
|
||||
}
|
||||
|
||||
void *ErrorWindow::qt_metacast(const char *_clname)
|
||||
{
|
||||
if (!_clname) return 0;
|
||||
if (!strcmp(_clname, qt_meta_stringdata_ErrorWindow))
|
||||
return static_cast<void*>(const_cast< ErrorWindow*>(this));
|
||||
return QMainWindow::qt_metacast(_clname);
|
||||
}
|
||||
|
||||
int ErrorWindow::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
|
||||
{
|
||||
_id = QMainWindow::qt_metacall(_c, _id, _a);
|
||||
if (_id < 0)
|
||||
return _id;
|
||||
return _id;
|
||||
}
|
||||
QT_END_MOC_NAMESPACE
|
||||
@@ -0,0 +1,215 @@
|
||||
/****************************************************************************
|
||||
** Meta object code from reading C++ file 'mainwindow.h'
|
||||
**
|
||||
** Created by: The Qt Meta Object Compiler version 63 (Qt 4.8.5)
|
||||
**
|
||||
** WARNING! All changes made in this file will be lost!
|
||||
*****************************************************************************/
|
||||
|
||||
#include "mainwindow.h"
|
||||
#if !defined(Q_MOC_OUTPUT_REVISION)
|
||||
#error "The header file 'mainwindow.h' doesn't include <QObject>."
|
||||
#elif Q_MOC_OUTPUT_REVISION != 63
|
||||
#error "This file was generated using the moc from 4.8.5. It"
|
||||
#error "cannot be used with the include files from this version of Qt."
|
||||
#error "(The moc has changed too much.)"
|
||||
#endif
|
||||
|
||||
QT_BEGIN_MOC_NAMESPACE
|
||||
static const uint qt_meta_data_MainWindow[] = {
|
||||
|
||||
// content:
|
||||
6, // revision
|
||||
0, // classname
|
||||
0, 0, // classinfo
|
||||
42, 14, // methods
|
||||
0, 0, // properties
|
||||
0, 0, // enums/sets
|
||||
0, 0, // constructors
|
||||
0, // flags
|
||||
0, // signalCount
|
||||
|
||||
// slots: signature, parameters, type, tag, flags
|
||||
17, 12, 11, 11, 0x08,
|
||||
55, 12, 11, 11, 0x08,
|
||||
99, 12, 11, 11, 0x08,
|
||||
141, 12, 11, 11, 0x08,
|
||||
186, 12, 11, 11, 0x08,
|
||||
231, 12, 11, 11, 0x08,
|
||||
276, 12, 11, 11, 0x08,
|
||||
322, 316, 11, 11, 0x08,
|
||||
369, 12, 11, 11, 0x08,
|
||||
408, 12, 11, 11, 0x08,
|
||||
447, 316, 11, 11, 0x08,
|
||||
493, 12, 11, 11, 0x08,
|
||||
531, 11, 11, 11, 0x08,
|
||||
567, 11, 11, 11, 0x08,
|
||||
601, 11, 11, 11, 0x08,
|
||||
635, 11, 11, 11, 0x08,
|
||||
667, 11, 11, 11, 0x08,
|
||||
707, 11, 11, 11, 0x08,
|
||||
746, 11, 11, 11, 0x08,
|
||||
782, 11, 11, 11, 0x08,
|
||||
820, 11, 11, 11, 0x08,
|
||||
856, 11, 11, 11, 0x08,
|
||||
893, 11, 11, 11, 0x08,
|
||||
927, 11, 11, 11, 0x08,
|
||||
964, 11, 11, 11, 0x08,
|
||||
1000, 11, 11, 11, 0x08,
|
||||
1033, 11, 11, 11, 0x08,
|
||||
1069, 11, 11, 11, 0x08,
|
||||
1103, 11, 11, 11, 0x08,
|
||||
1135, 11, 11, 11, 0x08,
|
||||
1170, 11, 11, 11, 0x08,
|
||||
1202, 11, 11, 11, 0x08,
|
||||
1236, 11, 11, 11, 0x08,
|
||||
1274, 11, 11, 11, 0x08,
|
||||
1310, 11, 11, 11, 0x08,
|
||||
1345, 11, 11, 11, 0x08,
|
||||
1379, 316, 11, 11, 0x08,
|
||||
1428, 11, 11, 11, 0x08,
|
||||
1467, 11, 11, 11, 0x08,
|
||||
1506, 11, 11, 11, 0x08,
|
||||
1544, 11, 11, 11, 0x08,
|
||||
1578, 11, 11, 11, 0x08,
|
||||
|
||||
0 // eod
|
||||
};
|
||||
|
||||
static const char qt_meta_stringdata_MainWindow[] = {
|
||||
"MainWindow\0\0arg1\0on_trj_checkBox_log_stateChanged(int)\0"
|
||||
"on_statgen_checkBox_depth_stateChanged(int)\0"
|
||||
"on_statgen_checkBox_log_stateChanged(int)\0"
|
||||
"on_statgen_checkBox_atoms1_stateChanged(int)\0"
|
||||
"on_statgen_checkBox_atoms2_stateChanged(int)\0"
|
||||
"on_statgen_checkBox_atoms3_stateChanged(int)\0"
|
||||
"on_envir_checkBox_log_stateChanged(int)\0"
|
||||
"index\0on_radf_comboBox_atom_currentIndexChanged(int)\0"
|
||||
"on_radf_checkBox_ang_stateChanged(int)\0"
|
||||
"on_radf_checkBox_log_stateChanged(int)\0"
|
||||
"on_pdb_comboBox_mode_currentIndexChanged(int)\0"
|
||||
"on_pdb_checkBox_log_stateChanged(int)\0"
|
||||
"on_trj_pushButton_workDir_clicked()\0"
|
||||
"on_trj_pushButton_input_clicked()\0"
|
||||
"on_trj_pushButton_atoms_clicked()\0"
|
||||
"on_trj_pushButton_log_clicked()\0"
|
||||
"on_statgen_pushButton_workDir_clicked()\0"
|
||||
"on_statgen_pushButton_output_clicked()\0"
|
||||
"on_statgen_pushButton_log_clicked()\0"
|
||||
"on_envir_pushButton_workDir_clicked()\0"
|
||||
"on_envir_pushButton_input_clicked()\0"
|
||||
"on_envir_pushButton_output_clicked()\0"
|
||||
"on_envir_pushButton_log_clicked()\0"
|
||||
"on_radf_pushButton_workDir_clicked()\0"
|
||||
"on_radf_pushButton_output_clicked()\0"
|
||||
"on_radf_pushButton_log_clicked()\0"
|
||||
"on_pdb_pushButton_workDir_clicked()\0"
|
||||
"on_pdb_pushButton_input_clicked()\0"
|
||||
"on_pdb_pushButton_agl_clicked()\0"
|
||||
"on_pdb_pushButton_output_clicked()\0"
|
||||
"on_pdb_pushButton_log_clicked()\0"
|
||||
"on_trj_pushButton_clear_clicked()\0"
|
||||
"on_statgen_pushButton_clear_clicked()\0"
|
||||
"on_envir_pushButton_clear_clicked()\0"
|
||||
"on_radf_pushButton_clear_clicked()\0"
|
||||
"on_pdb_pushButton_clear_clicked()\0"
|
||||
"on_statgen_comboBox_int_currentIndexChanged(int)\0"
|
||||
"on_stagen_pushButton_intSave_clicked()\0"
|
||||
"on_statgen_pushButton_intAdd_clicked()\0"
|
||||
"on_stagen_pushButton_intRem_clicked()\0"
|
||||
"on_trj_pushButton_start_clicked()\0"
|
||||
"on_statgen_pushButton_start_clicked()\0"
|
||||
};
|
||||
|
||||
void MainWindow::qt_static_metacall(QObject *_o, QMetaObject::Call _c, int _id, void **_a)
|
||||
{
|
||||
if (_c == QMetaObject::InvokeMetaMethod) {
|
||||
Q_ASSERT(staticMetaObject.cast(_o));
|
||||
MainWindow *_t = static_cast<MainWindow *>(_o);
|
||||
switch (_id) {
|
||||
case 0: _t->on_trj_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 1: _t->on_statgen_checkBox_depth_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 2: _t->on_statgen_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 3: _t->on_statgen_checkBox_atoms1_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 4: _t->on_statgen_checkBox_atoms2_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 5: _t->on_statgen_checkBox_atoms3_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 6: _t->on_envir_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 7: _t->on_radf_comboBox_atom_currentIndexChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 8: _t->on_radf_checkBox_ang_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 9: _t->on_radf_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 10: _t->on_pdb_comboBox_mode_currentIndexChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 11: _t->on_pdb_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 12: _t->on_trj_pushButton_workDir_clicked(); break;
|
||||
case 13: _t->on_trj_pushButton_input_clicked(); break;
|
||||
case 14: _t->on_trj_pushButton_atoms_clicked(); break;
|
||||
case 15: _t->on_trj_pushButton_log_clicked(); break;
|
||||
case 16: _t->on_statgen_pushButton_workDir_clicked(); break;
|
||||
case 17: _t->on_statgen_pushButton_output_clicked(); break;
|
||||
case 18: _t->on_statgen_pushButton_log_clicked(); break;
|
||||
case 19: _t->on_envir_pushButton_workDir_clicked(); break;
|
||||
case 20: _t->on_envir_pushButton_input_clicked(); break;
|
||||
case 21: _t->on_envir_pushButton_output_clicked(); break;
|
||||
case 22: _t->on_envir_pushButton_log_clicked(); break;
|
||||
case 23: _t->on_radf_pushButton_workDir_clicked(); break;
|
||||
case 24: _t->on_radf_pushButton_output_clicked(); break;
|
||||
case 25: _t->on_radf_pushButton_log_clicked(); break;
|
||||
case 26: _t->on_pdb_pushButton_workDir_clicked(); break;
|
||||
case 27: _t->on_pdb_pushButton_input_clicked(); break;
|
||||
case 28: _t->on_pdb_pushButton_agl_clicked(); break;
|
||||
case 29: _t->on_pdb_pushButton_output_clicked(); break;
|
||||
case 30: _t->on_pdb_pushButton_log_clicked(); break;
|
||||
case 31: _t->on_trj_pushButton_clear_clicked(); break;
|
||||
case 32: _t->on_statgen_pushButton_clear_clicked(); break;
|
||||
case 33: _t->on_envir_pushButton_clear_clicked(); break;
|
||||
case 34: _t->on_radf_pushButton_clear_clicked(); break;
|
||||
case 35: _t->on_pdb_pushButton_clear_clicked(); break;
|
||||
case 36: _t->on_statgen_comboBox_int_currentIndexChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
|
||||
case 37: _t->on_stagen_pushButton_intSave_clicked(); break;
|
||||
case 38: _t->on_statgen_pushButton_intAdd_clicked(); break;
|
||||
case 39: _t->on_stagen_pushButton_intRem_clicked(); break;
|
||||
case 40: _t->on_trj_pushButton_start_clicked(); break;
|
||||
case 41: _t->on_statgen_pushButton_start_clicked(); break;
|
||||
default: ;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
const QMetaObjectExtraData MainWindow::staticMetaObjectExtraData = {
|
||||
0, qt_static_metacall
|
||||
};
|
||||
|
||||
const QMetaObject MainWindow::staticMetaObject = {
|
||||
{ &QMainWindow::staticMetaObject, qt_meta_stringdata_MainWindow,
|
||||
qt_meta_data_MainWindow, &staticMetaObjectExtraData }
|
||||
};
|
||||
|
||||
#ifdef Q_NO_DATA_RELOCATION
|
||||
const QMetaObject &MainWindow::getStaticMetaObject() { return staticMetaObject; }
|
||||
#endif //Q_NO_DATA_RELOCATION
|
||||
|
||||
const QMetaObject *MainWindow::metaObject() const
|
||||
{
|
||||
return QObject::d_ptr->metaObject ? QObject::d_ptr->metaObject : &staticMetaObject;
|
||||
}
|
||||
|
||||
void *MainWindow::qt_metacast(const char *_clname)
|
||||
{
|
||||
if (!_clname) return 0;
|
||||
if (!strcmp(_clname, qt_meta_stringdata_MainWindow))
|
||||
return static_cast<void*>(const_cast< MainWindow*>(this));
|
||||
return QMainWindow::qt_metacast(_clname);
|
||||
}
|
||||
|
||||
int MainWindow::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
|
||||
{
|
||||
_id = QMainWindow::qt_metacall(_c, _id, _a);
|
||||
if (_id < 0)
|
||||
return _id;
|
||||
if (_c == QMetaObject::InvokeMetaMethod) {
|
||||
if (_id < 42)
|
||||
qt_static_metacall(this, _c, _id, _a);
|
||||
_id -= 42;
|
||||
}
|
||||
return _id;
|
||||
}
|
||||
QT_END_MOC_NAMESPACE
|
||||
@@ -0,0 +1,80 @@
|
||||
/****************************************************************************
|
||||
** Meta object code from reading C++ file 'start_events.h'
|
||||
**
|
||||
** Created by: The Qt Meta Object Compiler version 63 (Qt 4.8.5)
|
||||
**
|
||||
** WARNING! All changes made in this file will be lost!
|
||||
*****************************************************************************/
|
||||
|
||||
#include "start_events.h"
|
||||
#if !defined(Q_MOC_OUTPUT_REVISION)
|
||||
#error "The header file 'start_events.h' doesn't include <QObject>."
|
||||
#elif Q_MOC_OUTPUT_REVISION != 63
|
||||
#error "This file was generated using the moc from 4.8.5. It"
|
||||
#error "cannot be used with the include files from this version of Qt."
|
||||
#error "(The moc has changed too much.)"
|
||||
#endif
|
||||
|
||||
QT_BEGIN_MOC_NAMESPACE
|
||||
static const uint qt_meta_data_Start_events[] = {
|
||||
|
||||
// content:
|
||||
6, // revision
|
||||
0, // classname
|
||||
0, 0, // classinfo
|
||||
0, 0, // methods
|
||||
0, 0, // properties
|
||||
0, 0, // enums/sets
|
||||
0, 0, // constructors
|
||||
0, // flags
|
||||
0, // signalCount
|
||||
|
||||
0 // eod
|
||||
};
|
||||
|
||||
static const char qt_meta_stringdata_Start_events[] = {
|
||||
"Start_events\0"
|
||||
};
|
||||
|
||||
void Start_events::qt_static_metacall(QObject *_o, QMetaObject::Call _c, int _id, void **_a)
|
||||
{
|
||||
Q_UNUSED(_o);
|
||||
Q_UNUSED(_id);
|
||||
Q_UNUSED(_c);
|
||||
Q_UNUSED(_a);
|
||||
}
|
||||
|
||||
const QMetaObjectExtraData Start_events::staticMetaObjectExtraData = {
|
||||
0, qt_static_metacall
|
||||
};
|
||||
|
||||
const QMetaObject Start_events::staticMetaObject = {
|
||||
{ &QWidget::staticMetaObject, qt_meta_stringdata_Start_events,
|
||||
qt_meta_data_Start_events, &staticMetaObjectExtraData }
|
||||
};
|
||||
|
||||
#ifdef Q_NO_DATA_RELOCATION
|
||||
const QMetaObject &Start_events::getStaticMetaObject() { return staticMetaObject; }
|
||||
#endif //Q_NO_DATA_RELOCATION
|
||||
|
||||
const QMetaObject *Start_events::metaObject() const
|
||||
{
|
||||
return QObject::d_ptr->metaObject ? QObject::d_ptr->metaObject : &staticMetaObject;
|
||||
}
|
||||
|
||||
void *Start_events::qt_metacast(const char *_clname)
|
||||
{
|
||||
if (!_clname) return 0;
|
||||
if (!strcmp(_clname, qt_meta_stringdata_Start_events))
|
||||
return static_cast<void*>(const_cast< Start_events*>(this));
|
||||
return QWidget::qt_metacast(_clname);
|
||||
}
|
||||
|
||||
int Start_events::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
|
||||
{
|
||||
_id = QWidget::qt_metacall(_c, _id, _a);
|
||||
if (_id < 0)
|
||||
return _id;
|
||||
return _id;
|
||||
}
|
||||
QT_END_MOC_NAMESPACE
|
||||
@@ -0,0 +1,296 @@
|
||||
#include <QDir>
|
||||
|
||||
#include "start_events.h"
|
||||
|
||||
#include "mainwindow.h"
|
||||
#include "ui_mainwindow.h"
|
||||
#include "errorwindow.h"
|
||||
#include "ui_errorwindow.h"
|
||||
|
||||
#include <stdio.h>
|
||||
#include <unistd.h>
|
||||
|
||||
Start_events::Start_events(MainWindow *wid) :
|
||||
parent(wid)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
void Start_events::start_trj(QString mm_trj_path)
|
||||
{
|
||||
errorwin = new ErrorWindow(parent);
|
||||
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'..."));
|
||||
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'..."));
|
||||
|
||||
// read variables
|
||||
QString workDir = parent->ui->trj_lineEdit_workDir->text();
|
||||
QString input = parent->ui->trj_lineEdit_input->text();
|
||||
QString type;
|
||||
switch (parent->ui->trj_comboBox_type->currentIndex())
|
||||
{
|
||||
case 0:
|
||||
type = QString("gmx");
|
||||
break;
|
||||
case 1:
|
||||
type = QString("puma");
|
||||
break;
|
||||
}
|
||||
QString steps = QString::number(parent->ui->trj_spinBox_steps->value());
|
||||
QString atomType = parent->ui->trj_lineEdit_atoms->text();
|
||||
QString mask = parent->ui->trj_lineEdit_output->text();
|
||||
QString totalTypes = QString::number(parent->ui->trj_spinBox_totalTypes->value());
|
||||
QString log;
|
||||
if (parent->ui->trj_checkBox_log->checkState() == 2)
|
||||
log = parent->ui->trj_lineEdit_log->text();
|
||||
|
||||
// error check
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(parent->language, 0);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if ((input == "") || (!QFile(input).exists()))
|
||||
{
|
||||
errorwin->set_message(parent->language, 1);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (steps == "")
|
||||
{
|
||||
errorwin->set_message(parent->language, 2);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if ((atomType == "") || (!QFile(atomType).exists()))
|
||||
{
|
||||
errorwin->set_message(parent->language, 3);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (mask == "")
|
||||
{
|
||||
errorwin->set_message(parent->language, 4);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (totalTypes == "")
|
||||
{
|
||||
errorwin->set_message(parent->language, 5);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if ((parent->ui->trj_checkBox_log->checkState() == 2) && (log == ""))
|
||||
{
|
||||
errorwin->set_message(parent->language, 6);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (!QFile(mm_trj_path).exists())
|
||||
{
|
||||
errorwin->set_message(parent->language, 7);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
|
||||
// exec
|
||||
parent->ui->tabWidget->setDisabled(true);
|
||||
QString command;
|
||||
command.append(mm_trj_path);
|
||||
#ifdef _WIN32
|
||||
if (input.contains("\\"))
|
||||
#elif __linux
|
||||
if (input.contains("/"))
|
||||
#else
|
||||
return;
|
||||
#endif
|
||||
command.append(" -i " + QFileInfo(input).absoluteFilePath());
|
||||
else
|
||||
command.append(" -i " + QFileInfo(QDir(workDir), input).absoluteFilePath());
|
||||
command.append(" -t " + type);
|
||||
command.append(" -s " + steps);
|
||||
#ifdef _WIN32
|
||||
if (atomType.contains("\\"))
|
||||
#elif __linux
|
||||
if (atomType.contains("/"))
|
||||
#else
|
||||
return;
|
||||
#endif
|
||||
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 (parent->ui->trj_checkBox_log->checkState() == 2)
|
||||
#ifdef _WIN32
|
||||
if (log.contains("\\"))
|
||||
#elif __linux
|
||||
if (log.contains("/"))
|
||||
#else
|
||||
return;
|
||||
#endif
|
||||
command.append(" -l " + QFileInfo(log).absoluteFilePath());
|
||||
else
|
||||
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
parent->ui->tabWidget->setEnabled(true);
|
||||
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
|
||||
delete errorwin;
|
||||
}
|
||||
|
||||
void Start_events::start_statgen(QString mm_statgen_path)
|
||||
{
|
||||
errorwin = new ErrorWindow(parent);
|
||||
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'..."));
|
||||
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'..."));
|
||||
|
||||
// read variables
|
||||
QString workDir = parent->ui->statgen_lineEdit_workDir->text();
|
||||
QString mask = parent->ui->statgen_lineEdit_input->text();
|
||||
QString firstStep = QString::number(parent->ui->statgen_spinBox_stepsFirst->value());
|
||||
QString lastStep = QString::number(parent->ui->statgen_spinBox_stepsLast->value());
|
||||
QString cellX, cellY, cellZ;
|
||||
cellX.setNum(parent->ui->statgen_doubleSpinBox_cellX->value(), 'f', 4);
|
||||
cellY.setNum(parent->ui->statgen_doubleSpinBox_cellY->value(), 'f', 4);
|
||||
cellZ.setNum(parent->ui->statgen_doubleSpinBox_cellZ->value(), 'f', 4);
|
||||
QString atom0 = QString::number(parent->ui->statgen_spinBox_atoms0->value());
|
||||
QString atom1, atom2, atom3;
|
||||
if (parent->ui->statgen_checkBox_atoms1->checkState() == 2)
|
||||
atom1.setNum(parent->ui->statgen_spinBox_atoms1->value());
|
||||
if (parent->ui->statgen_checkBox_atoms2->checkState() == 2)
|
||||
atom2.setNum(parent->ui->statgen_spinBox_atoms2->value());
|
||||
if (parent->ui->statgen_checkBox_atoms3->checkState() == 2)
|
||||
atom3.setNum(parent->ui->statgen_spinBox_atoms3->value());
|
||||
QString inter;
|
||||
for (int i=0; i<parent->ui->statgen_listWidget_int->count(); i++)
|
||||
inter.append(" -r " + parent->ui->statgen_listWidget_int->item(i)->text());
|
||||
QString output = parent->ui->statgen_lineEdit_output->text();
|
||||
QString depth;
|
||||
if (parent->ui->statgen_checkBox_depth->checkState() == 2)
|
||||
depth.setNum(parent->ui->statgen_spinBox_depth->value());
|
||||
QString log;
|
||||
if (parent->ui->statgen_checkBox_log->checkState() == 2)
|
||||
log = parent->ui->statgen_lineEdit_log->text();
|
||||
|
||||
// error check
|
||||
if ((workDir == "") || (!QDir(workDir).exists()))
|
||||
{
|
||||
errorwin->set_message(parent->language, 0);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (mask == "")
|
||||
{
|
||||
errorwin->set_message(parent->language, 1);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if ((firstStep == "") || (lastStep == ""))
|
||||
{
|
||||
errorwin->set_message(parent->language, 2);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if ((cellX == "") || (cellY == "") || (cellZ == ""))
|
||||
{
|
||||
errorwin->set_message(parent->language, 8);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if ((atom0 == "") ||
|
||||
((atom1 == "") && (parent->ui->statgen_checkBox_atoms1->checkState() == 2)) ||
|
||||
((atom2 == "") && (parent->ui->statgen_checkBox_atoms2->checkState() == 2)) ||
|
||||
((atom3 == "") && (parent->ui->statgen_checkBox_atoms3->checkState() == 2)))
|
||||
{
|
||||
errorwin->set_message(parent->language, 9);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (parent->ui->statgen_listWidget_int->count() == 0)
|
||||
{
|
||||
errorwin->set_message(parent->language, 10);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (output == "")
|
||||
{
|
||||
errorwin->set_message(parent->language, 4);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if ((parent->ui->statgen_checkBox_depth->checkState() == 2) && (depth == ""))
|
||||
{
|
||||
errorwin->set_message(parent->language, 11);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if ((parent->ui->statgen_checkBox_log->checkState() == 2) && (log == ""))
|
||||
{
|
||||
errorwin->set_message(parent->language, 6);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
if (!QFile(mm_statgen_path).exists())
|
||||
{
|
||||
errorwin->set_message(parent->language, 7);
|
||||
errorwin->show();
|
||||
return;
|
||||
}
|
||||
|
||||
// exec
|
||||
parent->ui->tabWidget->setDisabled(true);
|
||||
QString command;
|
||||
command.append(mm_statgen_path);
|
||||
#ifdef _WIN32
|
||||
if (mask.contains("\\"))
|
||||
#elif __linux
|
||||
if (mask.contains("/"))
|
||||
#else
|
||||
return;
|
||||
#endif
|
||||
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 (parent->ui->statgen_checkBox_atoms1->checkState() == 2)
|
||||
command.append("," + atom1);
|
||||
if (parent->ui->statgen_checkBox_atoms2->checkState() == 2)
|
||||
command.append("," + atom2);
|
||||
if (parent->ui->statgen_checkBox_atoms3->checkState() == 2)
|
||||
command.append("," + atom3);
|
||||
command.append(inter);
|
||||
#ifdef _WIN32
|
||||
if (output.contains("\\"))
|
||||
#elif __linux
|
||||
if (output.contains("/"))
|
||||
#else
|
||||
return;
|
||||
#endif
|
||||
command.append(" -o " + QFileInfo(output).absoluteFilePath());
|
||||
else
|
||||
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
|
||||
if (parent->ui->statgen_checkBox_depth->checkState() == 2)
|
||||
command.append(" -g " + depth);
|
||||
if (parent->ui->statgen_checkBox_log->checkState() == 2)
|
||||
#ifdef _WIN32
|
||||
if (log.contains("\\"))
|
||||
#elif __linux
|
||||
if (log.contains("/"))
|
||||
#else
|
||||
return;
|
||||
#endif
|
||||
command.append(" -l " + QFileInfo(log).absoluteFilePath());
|
||||
else
|
||||
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
|
||||
command.append(" -q");
|
||||
|
||||
system(command.toStdString().c_str());
|
||||
// execv(command.toStdString().c_str(), NULL);
|
||||
parent->ui->tabWidget->setEnabled(true);
|
||||
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
|
||||
delete errorwin;
|
||||
}
|
||||
@@ -0,0 +1,28 @@
|
||||
#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);
|
||||
void start_trj(QString mm_trj_path);
|
||||
void start_statgen(QString mm_statgen_path);
|
||||
|
||||
signals:
|
||||
|
||||
public slots:
|
||||
|
||||
private slots:
|
||||
|
||||
private:
|
||||
MainWindow *parent;
|
||||
ErrorWindow *errorwin;
|
||||
};
|
||||
|
||||
#endif /* START_EVENTS_H */
|
||||
@@ -0,0 +1,112 @@
|
||||
/********************************************************************************
|
||||
** Form generated from reading UI file 'errorwindow.ui'
|
||||
**
|
||||
** Created by: Qt User Interface Compiler version 4.8.5
|
||||
**
|
||||
** WARNING! All changes made in this file will be lost when recompiling UI file!
|
||||
********************************************************************************/
|
||||
|
||||
#ifndef UI_ERRORWINDOW_H
|
||||
#define UI_ERRORWINDOW_H
|
||||
|
||||
#include <QtCore/QVariant>
|
||||
#include <QtGui/QAction>
|
||||
#include <QtGui/QApplication>
|
||||
#include <QtGui/QButtonGroup>
|
||||
#include <QtGui/QHBoxLayout>
|
||||
#include <QtGui/QHeaderView>
|
||||
#include <QtGui/QLabel>
|
||||
#include <QtGui/QMainWindow>
|
||||
#include <QtGui/QPushButton>
|
||||
#include <QtGui/QSpacerItem>
|
||||
#include <QtGui/QVBoxLayout>
|
||||
#include <QtGui/QWidget>
|
||||
|
||||
QT_BEGIN_NAMESPACE
|
||||
|
||||
class Ui_ErrorWindow
|
||||
{
|
||||
public:
|
||||
QWidget *centralwidget;
|
||||
QVBoxLayout *verticalLayout;
|
||||
QSpacerItem *verticalSpacer_2;
|
||||
QHBoxLayout *horizontalLayout_3;
|
||||
QLabel *label;
|
||||
QSpacerItem *verticalSpacer;
|
||||
QHBoxLayout *horizontalLayout;
|
||||
QSpacerItem *horizontalSpacer;
|
||||
QPushButton *pushButton;
|
||||
QSpacerItem *horizontalSpacer_2;
|
||||
|
||||
void setupUi(QMainWindow *ErrorWindow)
|
||||
{
|
||||
if (ErrorWindow->objectName().isEmpty())
|
||||
ErrorWindow->setObjectName(QString::fromUtf8("ErrorWindow"));
|
||||
ErrorWindow->resize(287, 101);
|
||||
centralwidget = new QWidget(ErrorWindow);
|
||||
centralwidget->setObjectName(QString::fromUtf8("centralwidget"));
|
||||
verticalLayout = new QVBoxLayout(centralwidget);
|
||||
verticalLayout->setObjectName(QString::fromUtf8("verticalLayout"));
|
||||
verticalSpacer_2 = new QSpacerItem(20, 10, QSizePolicy::Minimum, QSizePolicy::Expanding);
|
||||
|
||||
verticalLayout->addItem(verticalSpacer_2);
|
||||
|
||||
horizontalLayout_3 = new QHBoxLayout();
|
||||
horizontalLayout_3->setObjectName(QString::fromUtf8("horizontalLayout_3"));
|
||||
label = new QLabel(centralwidget);
|
||||
label->setObjectName(QString::fromUtf8("label"));
|
||||
label->setMinimumSize(QSize(0, 30));
|
||||
label->setAlignment(Qt::AlignCenter);
|
||||
|
||||
horizontalLayout_3->addWidget(label);
|
||||
|
||||
|
||||
verticalLayout->addLayout(horizontalLayout_3);
|
||||
|
||||
verticalSpacer = new QSpacerItem(20, 10, QSizePolicy::Minimum, QSizePolicy::Expanding);
|
||||
|
||||
verticalLayout->addItem(verticalSpacer);
|
||||
|
||||
horizontalLayout = new QHBoxLayout();
|
||||
horizontalLayout->setObjectName(QString::fromUtf8("horizontalLayout"));
|
||||
horizontalSpacer = new QSpacerItem(40, 20, QSizePolicy::Expanding, QSizePolicy::Minimum);
|
||||
|
||||
horizontalLayout->addItem(horizontalSpacer);
|
||||
|
||||
pushButton = new QPushButton(centralwidget);
|
||||
pushButton->setObjectName(QString::fromUtf8("pushButton"));
|
||||
pushButton->setMinimumSize(QSize(80, 23));
|
||||
|
||||
horizontalLayout->addWidget(pushButton);
|
||||
|
||||
horizontalSpacer_2 = new QSpacerItem(40, 20, QSizePolicy::Expanding, QSizePolicy::Minimum);
|
||||
|
||||
horizontalLayout->addItem(horizontalSpacer_2);
|
||||
|
||||
|
||||
verticalLayout->addLayout(horizontalLayout);
|
||||
|
||||
ErrorWindow->setCentralWidget(centralwidget);
|
||||
|
||||
retranslateUi(ErrorWindow);
|
||||
QObject::connect(pushButton, SIGNAL(clicked()), ErrorWindow, SLOT(close()));
|
||||
|
||||
QMetaObject::connectSlotsByName(ErrorWindow);
|
||||
} // setupUi
|
||||
|
||||
void retranslateUi(QMainWindow *ErrorWindow)
|
||||
{
|
||||
ErrorWindow->setWindowTitle(QApplication::translate("ErrorWindow", "Error", 0, QApplication::UnicodeUTF8));
|
||||
label->setText(QApplication::translate("ErrorWindow", "Error text", 0, QApplication::UnicodeUTF8));
|
||||
pushButton->setText(QApplication::translate("ErrorWindow", "Ok", 0, QApplication::UnicodeUTF8));
|
||||
} // retranslateUi
|
||||
|
||||
};
|
||||
|
||||
namespace Ui {
|
||||
class ErrorWindow: public Ui_ErrorWindow {};
|
||||
} // namespace Ui
|
||||
|
||||
QT_END_NAMESPACE
|
||||
|
||||
#endif // UI_ERRORWINDOW_H
|
||||
File diff suppressed because it is too large
Load Diff
Reference in New Issue
Block a user