From 020d912704b9313b97f1f7dc9aa76f1763c61eb9 Mon Sep 17 00:00:00 2001 From: arcan1s Date: Thu, 8 Aug 2013 06:40:06 +0400 Subject: [PATCH] Edited files --- mathmech/Makefile | 29 +++-- mathmech/mainwindow.cpp | 49 ++++---- mathmech/mainwindow.h | 5 + mathmech/mathmech | Bin 216745 -> 239259 bytes mathmech/mathmech.pro | 6 +- mathmech/mathmech.pro.user | 2 +- mathmech/start_events.cpp | 40 ++++--- mathmech/update_fields.cpp | 219 ++++++++++++++++++++++++++++++++++++ mathmech/update_fields.h | 27 +++++ mm_statgen/src/stat_print.c | 8 +- 10 files changed, 332 insertions(+), 53 deletions(-) create mode 100644 mathmech/update_fields.cpp create mode 100644 mathmech/update_fields.h diff --git a/mathmech/Makefile b/mathmech/Makefile index 3459f10..4eac3df 100644 --- a/mathmech/Makefile +++ b/mathmech/Makefile @@ -1,6 +1,6 @@ ############################################################################# # Makefile for building: mathmech -# Generated by qmake (2.01a) (Qt 4.8.5) on: ?? ??? 6 23:41:09 2013 +# Generated by qmake (2.01a) (Qt 4.8.5) on: ?? ??? 8 04:28:38 2013 # Project: mathmech.pro # Template: app # Command: /usr/lib/qt4/bin/qmake -o Makefile mathmech.pro @@ -47,19 +47,23 @@ SOURCES = main.cpp \ mainwindow.cpp \ errorwindow.cpp \ clear_items.cpp \ - start_events.cpp moc_mainwindow.cpp \ + start_events.cpp \ + update_fields.cpp moc_mainwindow.cpp \ moc_errorwindow.cpp \ moc_clear_items.cpp \ - moc_start_events.cpp + moc_start_events.cpp \ + moc_update_fields.cpp OBJECTS = main.o \ mainwindow.o \ errorwindow.o \ clear_items.o \ start_events.o \ + update_fields.o \ moc_mainwindow.o \ moc_errorwindow.o \ moc_clear_items.o \ - moc_start_events.o + moc_start_events.o \ + moc_update_fields.o DIST = /usr/share/qt4/mkspecs/common/unix.conf \ /usr/share/qt4/mkspecs/common/linux.conf \ /usr/share/qt4/mkspecs/common/gcc-base.conf \ @@ -180,7 +184,7 @@ qmake: FORCE dist: @$(CHK_DIR_EXISTS) .tmp/mathmech1.0.0 || $(MKDIR) .tmp/mathmech1.0.0 - $(COPY_FILE) --parents $(SOURCES) $(DIST) .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.h errorwindow.h clear_items.h start_events.h .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 + $(COPY_FILE) --parents $(SOURCES) $(DIST) .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.h errorwindow.h clear_items.h start_events.h update_fields.h .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents main.cpp mainwindow.cpp errorwindow.cpp clear_items.cpp start_events.cpp update_fields.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 . && $(DEL_FILE) -r .tmp/mathmech1.0.0 clean:compiler_clean @@ -201,9 +205,9 @@ mocclean: compiler_moc_header_clean compiler_moc_source_clean mocables: compiler_moc_header_make_all compiler_moc_source_make_all -compiler_moc_header_make_all: moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp +compiler_moc_header_make_all: moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp moc_update_fields.cpp compiler_moc_header_clean: - -$(DEL_FILE) moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp + -$(DEL_FILE) moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp moc_update_fields.cpp moc_mainwindow.cpp: mainwindow.h /usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) mainwindow.h -o moc_mainwindow.cpp @@ -216,6 +220,9 @@ moc_clear_items.cpp: clear_items.h moc_start_events.cpp: start_events.h /usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) start_events.h -o moc_start_events.cpp +moc_update_fields.cpp: update_fields.h + /usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) update_fields.h -o moc_update_fields.cpp + compiler_rcc_make_all: compiler_rcc_clean: compiler_image_collection_make_all: qmake_image_collection.cpp @@ -267,6 +274,11 @@ start_events.o: start_events.cpp start_events.h \ ui_errorwindow.h $(CXX) -c $(CXXFLAGS) $(INCPATH) -o start_events.o start_events.cpp +update_fields.o: update_fields.cpp update_fields.h \ + mainwindow.h \ + ui_mainwindow.h + $(CXX) -c $(CXXFLAGS) $(INCPATH) -o update_fields.o update_fields.cpp + moc_mainwindow.o: moc_mainwindow.cpp $(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_mainwindow.o moc_mainwindow.cpp @@ -279,6 +291,9 @@ moc_clear_items.o: moc_clear_items.cpp moc_start_events.o: moc_start_events.cpp $(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_start_events.o moc_start_events.cpp +moc_update_fields.o: moc_update_fields.cpp + $(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_update_fields.o moc_update_fields.cpp + ####### Install install: FORCE diff --git a/mathmech/mainwindow.cpp b/mathmech/mainwindow.cpp index daa2e1b..8010b95 100644 --- a/mathmech/mainwindow.cpp +++ b/mathmech/mainwindow.cpp @@ -5,12 +5,14 @@ #include "ui_mainwindow.h" #include "clear_items.h" #include "start_events.h" +#include "update_fields.h" MainWindow::MainWindow(QWidget *parent) : QMainWindow(parent), ui(new Ui::MainWindow), clear_items(new Clear_items(this)), - start_events(new Start_events(this)) + start_events(new Start_events(this)), + update_fields(new Update_fields(this)) { ui->setupUi(this); statgen_crit = new float[10]; @@ -32,6 +34,7 @@ MainWindow::~MainWindow() delete ui; delete clear_items; delete start_events; + delete update_fields; delete statgen_crit; } @@ -47,7 +50,6 @@ void MainWindow::on_trj_checkBox_log_stateChanged(int arg1) { ui->trj_lineEdit_log->setEnabled(true); ui->trj_pushButton_log->setEnabled(true); - ui->trj_lineEdit_log->clear(); } } @@ -56,10 +58,7 @@ 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) @@ -73,7 +72,6 @@ void MainWindow::on_statgen_checkBox_log_stateChanged(int arg1) { ui->statgen_lineEdit_log->setEnabled(true); ui->statgen_pushButton_log->setEnabled(true); - ui->statgen_lineEdit_log->clear(); } } @@ -88,7 +86,6 @@ void MainWindow::on_statgen_checkBox_atoms1_stateChanged(int arg1) else if (arg1 == 2) { ui->statgen_spinBox_atoms1->setEnabled(true); - ui->statgen_spinBox_atoms1->setValue(0); ui->statgen_checkBox_atoms2->setEnabled(true); } update_interaction(); @@ -105,7 +102,6 @@ void MainWindow::on_statgen_checkBox_atoms2_stateChanged(int arg1) else if (arg1 == 2) { ui->statgen_spinBox_atoms2->setEnabled(true); - ui->statgen_spinBox_atoms2->setValue(0); ui->statgen_checkBox_atoms3->setEnabled(true); } update_interaction(); @@ -116,10 +112,7 @@ 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(); } @@ -134,7 +127,6 @@ void MainWindow::on_envir_checkBox_log_stateChanged(int arg1) { ui->envir_lineEdit_log->setEnabled(true); ui->envir_pushButton_log->setEnabled(true); - ui->envir_lineEdit_log->clear(); } } @@ -153,10 +145,6 @@ void MainWindow::on_radf_comboBox_atom_currentIndexChanged(int index) 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); } } @@ -173,9 +161,6 @@ void MainWindow::on_radf_checkBox_ang_stateChanged(int arg1) 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); } } @@ -190,7 +175,6 @@ void MainWindow::on_radf_checkBox_log_stateChanged(int arg1) { ui->radf_lineEdit_log->setEnabled(true); ui->radf_pushButton_log->setEnabled(true); - ui->radf_lineEdit_log->clear(); } } @@ -206,10 +190,6 @@ void MainWindow::on_pdb_comboBox_mode_currentIndexChanged(int index) } 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); @@ -229,7 +209,6 @@ void MainWindow::on_pdb_checkBox_log_stateChanged(int arg1) { ui->pdb_lineEdit_log->setEnabled(true); ui->pdb_pushButton_log->setEnabled(true); - ui->pdb_lineEdit_log->clear(); } } @@ -575,3 +554,23 @@ void MainWindow::on_pdb_pushButton_start_clicked() else if (ui->pdb_comboBox_mode->currentIndex() == 1) start_events->start_pdb(mm_trj2pdb_path); } + +// completion +void MainWindow::on_tabWidget_currentChanged(int index) +{ + switch(index) + { + case 1: + update_fields->setup_def_statgen(); + break; + case 2: + update_fields->setup_def_envir(); + break; + case 3: + update_fields->setup_def_radf(); + break; + case 4: + update_fields->setup_def_pdb(); + break; + } +} diff --git a/mathmech/mainwindow.h b/mathmech/mainwindow.h index 98480c8..2ddf3ab 100644 --- a/mathmech/mainwindow.h +++ b/mathmech/mainwindow.h @@ -5,6 +5,7 @@ class Clear_items; class Start_events; +class Update_fields; namespace Ui { class MainWindow; @@ -70,6 +71,8 @@ private slots: void on_envir_pushButton_start_clicked(); void on_radf_pushButton_start_clicked(); void on_pdb_pushButton_start_clicked(); +// completion + void on_tabWidget_currentChanged(int index); private: Ui::MainWindow *ui; @@ -86,6 +89,8 @@ private: friend class Clear_items; Start_events *start_events; friend class Start_events; + Update_fields *update_fields; + friend class Update_fields; }; #endif /* MAINWINDOW_H */ diff --git a/mathmech/mathmech b/mathmech/mathmech index 7e97992a9eeb760df4eb0131fb230ecd2ab8c86e..015c507ddada36feaaedffd9c423931f6e07a6f7 100755 GIT binary patch literal 239259 zcmb<-^>JfjWMqH=CI&kO5bsWc16T+`GB6}qFoXFZ!hykpfs?_3L7qW|fsKKIft7)Q z0jACY%7W29K!!0eFu-UIkO2$~3?S237#J8Vm>>ccOb`=bv;KT)(3Ly0bPjv0o`P~Z}%pR+1ViRa@QPgMMH zdU3a9OAP}9!%_wY29P^JQRAY(!l=Z-z^1^|(4xV>(U_pA%7`8Jo zFzkTxcQPfW!weA2Kj7JOVMG_%Qf8sR`9=U_Lbd_C)I>5G~T`P-Q*XI(PnJ#xp!_8H1x8co4ogEbNe=5&u8EEyuSRN zZ;3+niMxtN&2K+Dzvrk@^d_(PSD*U+etn*vy2Fz#J@vunX|v*9KakqBv-cz4*H;qx 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HEADERS += mainwindow.h \ errorwindow.h \ clear_items.h \ - start_events.h + start_events.h \ + update_fields.h FORMS += mainwindow.ui \ errorwindow.ui SOURCES += main.cpp mainwindow.cpp \ errorwindow.cpp \ clear_items.cpp \ - start_events.cpp + start_events.cpp \ + update_fields.cpp diff --git a/mathmech/mathmech.pro.user b/mathmech/mathmech.pro.user index 0659f87..b327a61 100644 --- a/mathmech/mathmech.pro.user +++ b/mathmech/mathmech.pro.user @@ -1,6 +1,6 @@ - + ProjectExplorer.Project.ActiveTarget diff --git a/mathmech/start_events.cpp b/mathmech/start_events.cpp index c8707fe..cfe61cc 100644 --- a/mathmech/start_events.cpp +++ b/mathmech/start_events.cpp @@ -7,8 +7,6 @@ #include "errorwindow.h" #include "ui_errorwindow.h" -#include - Start_events::Start_events(MainWindow *wid) : parent(wid) { @@ -109,6 +107,7 @@ void Start_events::start_trj(QString mm_trj_path) 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 @@ -119,6 +118,7 @@ void Start_events::start_trj(QString mm_trj_path) command.append(" -l " + QFileInfo(log).absoluteFilePath()); else command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath()); + } command.append(" -q"); system(command.toStdString().c_str()); @@ -236,6 +236,7 @@ void Start_events::start_statgen(QString mm_statgen_path) 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 @@ -246,6 +247,7 @@ void Start_events::start_statgen(QString mm_statgen_path) command.append(" -l " + QFileInfo(log).absoluteFilePath()); else command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath()); + } command.append(" -q"); system(command.toStdString().c_str()); @@ -334,6 +336,7 @@ void Start_events::start_envir(QString mm_envir_path) command.append(" -n " + molecule); command.append(" -r " + radius); if (parent->ui->statgen_checkBox_log->checkState() == 2) + { #ifdef _WIN32 if (log.contains("\\")) #elif __linux @@ -344,6 +347,7 @@ void Start_events::start_envir(QString mm_envir_path) command.append(" -l " + QFileInfo(log).absoluteFilePath()); else command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath()); + } command.append(" -q"); system(command.toStdString().c_str()); @@ -472,16 +476,19 @@ void Start_events::start_radf(QString mm_radf_path) } if (parent->ui->radf_checkBox_matrix->checkState() == 2) command.append(" -m "); + if (parent->ui->radf_checkBox_log->checkState() == 2) + { #ifdef _WIN32 - if (log.contains("\\")) + if (log.contains("\\")) #elif __linux - if (log.contains("/")) + if (log.contains("/")) #else - return; + return; #endif - command.append(" -l " + QFileInfo(log).absoluteFilePath()); - else - command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath()); + command.append(" -l " + QFileInfo(log).absoluteFilePath()); + else + command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath()); + } command.append(" -q"); system(command.toStdString().c_str()); @@ -563,6 +570,7 @@ void Start_events::start_pdb(QString mm_pdb_path) QString command; command.append(mm_pdb_path); if (parent->ui->pdb_comboBox_mode->currentIndex() == 0) + { #ifdef _WIN32 if (agl.contains("\\")) #elif __linux @@ -573,6 +581,7 @@ void Start_events::start_pdb(QString mm_pdb_path) command.append(" -a " + QFileInfo(agl).absoluteFilePath()); else command.append(" -a " + QFileInfo(QDir(workDir), agl).absoluteFilePath()); + } #ifdef _WIN32 if (input.contains("\\")) #elif __linux @@ -595,16 +604,19 @@ void Start_events::start_pdb(QString mm_pdb_path) command.append(" -o " + QFileInfo(output).absoluteFilePath()); else command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath()); + if (parent->ui->statgen_checkBox_log->checkState() == 2) + { #ifdef _WIN32 - if (log.contains("\\")) + if (log.contains("\\")) #elif __linux - if (log.contains("/")) + if (log.contains("/")) #else - return; + return; #endif - command.append(" -l " + QFileInfo(log).absoluteFilePath()); - else - command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath()); + command.append(" -l " + QFileInfo(log).absoluteFilePath()); + else + command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath()); + } command.append(" -q"); // system(command.toStdString().c_str()); diff --git a/mathmech/update_fields.cpp b/mathmech/update_fields.cpp new file mode 100644 index 0000000..28ff9d6 --- /dev/null +++ b/mathmech/update_fields.cpp @@ -0,0 +1,219 @@ +#include +#include + +#include "update_fields.h" + +#include "mainwindow.h" +#include "ui_mainwindow.h" + +#include + +Update_fields::Update_fields(MainWindow *wid) : + parent(wid) +{ + +} + +void Update_fields::setup_def_statgen() +{ +// set work directory + parent->ui->statgen_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text()); +// set mask + parent->ui->statgen_lineEdit_input->setText(parent->ui->trj_lineEdit_output->text()); +// set steps + parent->ui->statgen_spinBox_stepsLast->setValue(parent->ui->trj_spinBox_steps->value()); +// set cell size + float cellX, cellY, cellZ; + QStringList tmp_str; + QString input = parent->ui->trj_lineEdit_input->text(); +#ifdef _WIN32 + if (input.contains("\\")) +#elif __linux + if (input.contains("/")) +#else + return; +#endif + input = QFileInfo(input).absoluteFilePath(); + else + input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath(); + QFile inp_trj(input); + bool exists = inp_trj.open(QIODevice::ReadOnly); + if (!exists) + return; + if (parent->ui->trj_comboBox_type->currentIndex() == 0) + { + for (int i=0; i<3; i++) + inp_trj.readLine(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat(); + } + else if (parent->ui->trj_comboBox_type->currentIndex() == 1) + { + inp_trj.readLine(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellX = tmp_str[0].toFloat(); + cellY = tmp_str[1].toFloat(); + cellZ = tmp_str[2].toFloat(); + } + else + return; + inp_trj.close(); + parent->ui->statgen_doubleSpinBox_cellX->setValue(cellX); + parent->ui->statgen_doubleSpinBox_cellY->setValue(cellY); + parent->ui->statgen_doubleSpinBox_cellZ->setValue(cellZ); +} + +void Update_fields::setup_def_envir() +{ +// set work directory + parent->ui->envir_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text()); +// set cell size + float cellX, cellY, cellZ; + QStringList tmp_str; + QString input = parent->ui->trj_lineEdit_input->text(); +#ifdef _WIN32 + if (input.contains("\\")) +#elif __linux + if (input.contains("/")) +#else + return; +#endif + input = QFileInfo(input).absoluteFilePath(); + else + input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath(); + QFile inp_trj(input); + bool exists = inp_trj.open(QIODevice::ReadOnly); + if (!exists) + return; + if (parent->ui->trj_comboBox_type->currentIndex() == 0) + { + for (int i=0; i<3; i++) + inp_trj.readLine(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat(); + } + else if (parent->ui->trj_comboBox_type->currentIndex() == 1) + { + inp_trj.readLine(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellX = tmp_str[0].toFloat(); + cellY = tmp_str[1].toFloat(); + cellZ = tmp_str[2].toFloat(); + } + else + return; + inp_trj.close(); + parent->ui->envir_doubleSpinBox_cellX->setValue(cellX); + parent->ui->envir_doubleSpinBox_cellY->setValue(cellY); + parent->ui->envir_doubleSpinBox_cellZ->setValue(cellZ); +} + +void Update_fields::setup_def_radf() +{ +// set work directory + parent->ui->radf_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text()); +// set mask + parent->ui->radf_lineEdit_input->setText(parent->ui->trj_lineEdit_output->text()); +// set steps + parent->ui->radf_spinBox_stepsLast->setValue(parent->ui->trj_spinBox_steps->value()); +// set cell size + float cellX, cellY, cellZ; + QStringList tmp_str; + QString input = parent->ui->trj_lineEdit_input->text(); +#ifdef _WIN32 + if (input.contains("\\")) +#elif __linux + if (input.contains("/")) +#else + return; +#endif + input = QFileInfo(input).absoluteFilePath(); + else + input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath(); + QFile inp_trj(input); + bool exists = inp_trj.open(QIODevice::ReadOnly); + if (!exists) + return; + if (parent->ui->trj_comboBox_type->currentIndex() == 0) + { + for (int i=0; i<3; i++) + inp_trj.readLine(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat(); + } + else if (parent->ui->trj_comboBox_type->currentIndex() == 1) + { + inp_trj.readLine(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellX = tmp_str[0].toFloat(); + cellY = tmp_str[1].toFloat(); + cellZ = tmp_str[2].toFloat(); + } + else + return; + inp_trj.close(); + parent->ui->radf_doubleSpinBox_cellX->setValue(cellX); + parent->ui->radf_doubleSpinBox_cellY->setValue(cellY); + parent->ui->radf_doubleSpinBox_cellZ->setValue(cellZ); +} + +void Update_fields::setup_def_pdb() +{ +// set work directory + parent->ui->pdb_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text()); +// set cell size + float cellX, cellY, cellZ; + QStringList tmp_str; + QString input = parent->ui->trj_lineEdit_input->text(); +#ifdef _WIN32 + if (input.contains("\\")) +#elif __linux + if (input.contains("/")) +#else + return; +#endif + input = QFileInfo(input).absoluteFilePath(); + else + input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath(); + QFile inp_trj(input); + bool exists = inp_trj.open(QIODevice::ReadOnly); + if (!exists) + return; + if (parent->ui->trj_comboBox_type->currentIndex() == 0) + { + for (int i=0; i<3; i++) + inp_trj.readLine(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat(); + } + else if (parent->ui->trj_comboBox_type->currentIndex() == 1) + { + inp_trj.readLine(); + tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts); + cellX = tmp_str[0].toFloat(); + cellY = tmp_str[1].toFloat(); + cellZ = tmp_str[2].toFloat(); + } + else + return; + inp_trj.close(); + parent->ui->pdb_doubleSpinBox_cellX->setValue(cellX); + parent->ui->pdb_doubleSpinBox_cellY->setValue(cellY); + parent->ui->pdb_doubleSpinBox_cellZ->setValue(cellZ); +} diff --git a/mathmech/update_fields.h b/mathmech/update_fields.h new file mode 100644 index 0000000..8f855bc --- /dev/null +++ b/mathmech/update_fields.h @@ -0,0 +1,27 @@ +#ifndef UPDATE_FIELDS_H +#define UPDATE_FIELDS_H + +#include + +class MainWindow; + +class Update_fields : public QWidget +{ + Q_OBJECT +public: + explicit Update_fields(MainWindow *wid = 0); + void setup_def_statgen(); + void setup_def_envir(); + void setup_def_radf(); + void setup_def_pdb(); + +signals: + +public slots: + +private: + MainWindow *parent; + +}; + +#endif /* UPDATE_FIELDS_H */ diff --git a/mm_statgen/src/stat_print.c b/mm_statgen/src/stat_print.c index 9b0a09e..4b96fd5 100644 --- a/mm_statgen/src/stat_print.c +++ b/mm_statgen/src/stat_print.c @@ -96,12 +96,12 @@ int printing_agl (const char *input, const char *output, const int *connect, { // number of tails if (j == 0) - if (iso[j] > 2) -// branched - type_agl[3]++; - else + if ((iso[j] == 0) || ((iso[j] <= 2) && (iso[j] == 0)) // not branched type_agl[2]++; +// branched + else + type_agl[3]++; // number of cycles else if (j == 1) if (iso[j] > 0)