From 8a37a3cbab327c40b64f7bf1f4035047aa2fcead Mon Sep 17 00:00:00 2001 From: arcan1s Date: Thu, 8 Aug 2013 02:10:38 +0400 Subject: [PATCH] Edited start_events --- mathmech/errorwindow.cpp | 4 +- mathmech/mainwindow.cpp | 14 +++- mathmech/mainwindow.h | 1 + mathmech/mainwindow.ui | 2 +- mathmech/mathmech | Bin 208414 -> 216745 bytes mathmech/start_events.cpp | 131 ++++++++++++++++++++++++++++++++++++-- mathmech/start_events.h | 5 +- 7 files changed, 145 insertions(+), 12 deletions(-) diff --git a/mathmech/errorwindow.cpp b/mathmech/errorwindow.cpp index 279b6fd..36b75f0 100644 --- a/mathmech/errorwindow.cpp +++ b/mathmech/errorwindow.cpp @@ -22,13 +22,13 @@ void ErrorWindow::set_message(int mess) message = QApplication::translate("ErrorWindow", "Work directory does not exists"); break; case 1: - message = QApplication::translate("ErrorWindow", "Input file does not exists"); + message = QApplication::translate("ErrorWindow", "Input file is not set"); break; case 2: message = QApplication::translate("ErrorWindow", "Atoms in plane must be different"); break; case 3: - message = QApplication::translate("ErrorWindow", "Atom types file does not exists"); + message = QApplication::translate("ErrorWindow", "Atom types file is not set"); break; case 4: message = QApplication::translate("ErrorWindow", "Output file is not set"); diff --git a/mathmech/mainwindow.cpp b/mathmech/mainwindow.cpp index 371fbad..daa2e1b 100644 --- a/mathmech/mainwindow.cpp +++ b/mathmech/mainwindow.cpp @@ -24,7 +24,7 @@ MainWindow::MainWindow(QWidget *parent) : mm_radf_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_radf"); mm_statgen_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_statgen"); mm_trj_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_trj"); - mm_trj2pdb_path = QString("/home/arcanis/Documents/github/moldyn/bin/mm_trj2pdb"); + mm_trj2pdb_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_trj2pdb"); } MainWindow::~MainWindow() @@ -560,10 +560,18 @@ void MainWindow::on_statgen_pushButton_start_clicked() void MainWindow::on_envir_pushButton_start_clicked() { - start_events->stat_envir(mm_envir_path); + start_events->start_envir(mm_envir_path); } void MainWindow::on_radf_pushButton_start_clicked() { - start_events->stat_radf(mm_radf_path); + start_events->start_radf(mm_radf_path); +} + +void MainWindow::on_pdb_pushButton_start_clicked() +{ + if (ui->pdb_comboBox_mode->currentIndex() == 0) + start_events->start_pdb(mm_agl_path); + else if (ui->pdb_comboBox_mode->currentIndex() == 1) + start_events->start_pdb(mm_trj2pdb_path); } diff --git a/mathmech/mainwindow.h b/mathmech/mainwindow.h index 8881f00..98480c8 100644 --- a/mathmech/mainwindow.h +++ b/mathmech/mainwindow.h @@ -69,6 +69,7 @@ private slots: void on_statgen_pushButton_start_clicked(); void on_envir_pushButton_start_clicked(); void on_radf_pushButton_start_clicked(); + void on_pdb_pushButton_start_clicked(); private: Ui::MainWindow *ui; diff --git a/mathmech/mainwindow.ui b/mathmech/mainwindow.ui index bc01a4c..ec3aa4f 100644 --- a/mathmech/mainwindow.ui +++ b/mathmech/mainwindow.ui @@ -18,7 +18,7 @@ - 3 + 0 diff --git a/mathmech/mathmech b/mathmech/mathmech index 5654a8dd19c948199c8c7fd0a1dc1b076e45aca9..7e97992a9eeb760df4eb0131fb230ecd2ab8c86e 100755 GIT binary patch literal 216745 zcmb<-^>JfjWMqH=CI&kO5Kkx00W1U|85lHPFoF3X!hykpfs?_3L7qW|fsKKIft7)Q z0jACY%7W29K!!0eFu-UIkO2$~49pA+3@i)`3>HvhEtnuCz-Sq$Iv5Q#2JAMFeNbr> zn?Yh+S0M(%Xa)uakT6&u$gKzNLgWwJO#+LFwC7nQ2TI&ivz?N3@{oN5BfQoNoFScIVrk1nR%rZx)l~? zx@IPN#rb+h;CK~aU;u}?yI&~SIUr*|?gPaJ$ju_qGyswh=Blo zGBWabDDtwzvWA>Yo$ULBL4mPA%X5VTqpD0BlOxCxAoJ!kFfc3taggvr1_p*jNPJ}G zVkl<`0|UcSD0>+L1H*DC8yB^Lfq`Ka0|UcqsDd?68b+;UU|?9sz`(E`CcwbJuz`Vr zVI!2kiGhJ(GnBoBfq`Kw0|Uc01_p-h3=9lA7#J9KLgjWrX&AMKfq`K!l(Ub4f#CoH z1H(ZE28Kfn3=D^%;vnh>h`@o5GB7Y4V_;x7&cMKM0!htD1_p*xNc__b3=C(X{BuzH 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zp;XJz1q`5Q2bZR>_=eQypzbty_6ySNG(<~aFvTEK5oI$XDMTTv9+MoXlc5b6sAUjy zLHU4Cj|tS6ge|lNjjH;9mt2FI#1IxZNrD_vTmqS@gDyD&uQdvQR3HdxSVt1<4CHiz zZQMOEJqLBn5M?Y0sl5+ka25a&%#6#j0QX+viN??@OumA;3%B7?xyX6-- zLrUvn(BixhPh^*Z0v#6J;Py9k`T;aI0bN`L?`4{SRw863yMl%q!NZd-sb!hTsfOlA z9N*NEqReEFJ$~Mh{yIvD2(Is8sRC{JR3S@P0Fldo_e0nZq0Jf+Ew8a1v z8jyH~I1@4+f#gh>ug&sGbCXhwppJ*z0csLJ;utb%mYJUiS#o5GE(!_~usgvm6qvCL z@t`6Jw#^2kKtdlg0eQ(KH90dkF{c=So-8B znGh)n5p2pqN+d(jqCf}}TvQEXV)=G??6F diff --git a/mathmech/start_events.cpp b/mathmech/start_events.cpp index c5e790e..c8707fe 100644 --- a/mathmech/start_events.cpp +++ b/mathmech/start_events.cpp @@ -254,7 +254,7 @@ void Start_events::start_statgen(QString mm_statgen_path) delete errorwin; } -void Start_events::stat_envir(QString mm_envir_path) +void Start_events::start_envir(QString mm_envir_path) { errorwin = new ErrorWindow(parent); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'envir'...")); @@ -352,7 +352,7 @@ void Start_events::stat_envir(QString mm_envir_path) delete errorwin; } -void Start_events::stat_radf(QString mm_radf_path) +void Start_events::start_radf(QString mm_radf_path) { errorwin = new ErrorWindow(parent); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'radf'...")); @@ -484,8 +484,131 @@ void Start_events::stat_radf(QString mm_radf_path) command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath()); command.append(" -q"); -// system(command.toStdString().c_str()); - printf("%s\n", command.toStdString().c_str()); + system(command.toStdString().c_str()); + parent->ui->tabWidget->setEnabled(true); + parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done")); + delete errorwin; +} + +void Start_events::start_pdb(QString mm_pdb_path) +{ + errorwin = new ErrorWindow(parent); + if (parent->ui->pdb_comboBox_mode->currentIndex() == 0) + { + parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'agl'...")); + parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'agl'...")); + } + else if (parent->ui->pdb_comboBox_mode->currentIndex() == 1) + { + parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj2pdb'...")); + parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj2pdb'...")); + } + +// read variables + QString workDir = parent->ui->pdb_lineEdit_workDir->text(); + QString input = parent->ui->pdb_lineEdit_input->text(); + QString agl, cellX, cellY, cellZ; + if (parent->ui->pdb_comboBox_mode->currentIndex() == 0) + { + agl = parent->ui->pdb_lineEdit_agl->text(); + cellX.setNum(parent->ui->pdb_doubleSpinBox_cellX->value(), 'f', 4); + cellY.setNum(parent->ui->pdb_doubleSpinBox_cellY->value(), 'f', 4); + cellZ.setNum(parent->ui->pdb_doubleSpinBox_cellZ->value(), 'f', 4); + } + QString output = parent->ui->pdb_lineEdit_output->text(); + QString log; + if (parent->ui->pdb_checkBox_log->checkState() == 2) + log = parent->ui->pdb_lineEdit_log->text(); + +// error check + if ((workDir == "") || (!QDir(workDir).exists())) + { + errorwin->set_message(0); + errorwin->show(); + return; + } + if (input == "") + { + errorwin->set_message(1); + errorwin->show(); + return; + } + if ((parent->ui->pdb_comboBox_mode->currentIndex() == 0) && (agl == "")) + { + errorwin->set_message(1); + errorwin->show(); + return; + } + if (output == "") + { + errorwin->set_message(4); + errorwin->show(); + return; + } + if ((parent->ui->pdb_checkBox_log->checkState() == 2) && (log == "")) + { + errorwin->set_message(6); + errorwin->show(); + return; + } + if (!QFile(mm_pdb_path).exists()) + { + errorwin->set_message(7); + errorwin->show(); + return; + } + +// exec + parent->ui->tabWidget->setDisabled(true); + QString command; + command.append(mm_pdb_path); + if (parent->ui->pdb_comboBox_mode->currentIndex() == 0) +#ifdef _WIN32 + if (agl.contains("\\")) +#elif __linux + if (agl.contains("/")) +#else + return; +#endif + command.append(" -a " + QFileInfo(agl).absoluteFilePath()); + else + command.append(" -a " + QFileInfo(QDir(workDir), agl).absoluteFilePath()); +#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()); + if (parent->ui->pdb_comboBox_mode->currentIndex() == 0) + command.append(" -c " + cellX + "," + cellY + "," + cellZ); +#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()); +#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()); + printf ("%s\n", command.toStdString().c_str()); parent->ui->tabWidget->setEnabled(true); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done")); delete errorwin; diff --git a/mathmech/start_events.h b/mathmech/start_events.h index 3780a3d..bab0484 100644 --- a/mathmech/start_events.h +++ b/mathmech/start_events.h @@ -13,8 +13,9 @@ public: explicit Start_events(MainWindow *wid = 0); void start_trj(QString mm_trj_path); void start_statgen(QString mm_statgen_path); - void stat_envir(QString mm_envir_path); - void stat_radf(QString mm_radf_path); + void start_envir(QString mm_envir_path); + void start_radf(QString mm_radf_path); + void start_pdb(QString mm_pdb_path); signals: