diff --git a/configure.ac b/configure.ac index e792635e8..cd0c4693f 100644 --- a/configure.ac +++ b/configure.ac @@ -189,7 +189,7 @@ src/plugins/io_vfield/Makefile src/plugins/io_xyz/Makefile src/plugins/method_mopac71/Makefile src/plugins/method_mopac71/mopac7.1/Makefile -src/plugins/tool_rings/Makefile +src/plugins/tool_springs/Makefile src/plugins/tool_test/Makefile src/sg/Makefile src/templates/Makefile diff --git a/data/test/tool_springs/Franzblau_fig1.akf b/data/test/tool_springs/Franzblau_fig1.akf new file mode 100644 index 000000000..5de076716 --- /dev/null +++ b/data/test/tool_springs/Franzblau_fig1.akf @@ -0,0 +1,17 @@ +title 'Franzblau Fig. 1' +atom 1 Si -3.589831 2.687586 0.000000 0.000000 Line 0.000000 1.000000 0.200000 1.000000 0 * +atom 2 Si 0.558710 3.771151 0.000000 0.000000 Line 0.000000 1.000000 0.200000 1.000000 0 * +atom 3 Si -1.766587 0.388918 0.000000 0.000000 Line 0.000000 1.000000 0.200000 1.000000 0 * +atom 4 Si 2.962997 0.441770 0.000000 0.000000 Line 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686 3952 single +bond 686 4889 single +bond 686 5707 single +bond 1629 3321 single +bond 1629 3871 single +bond 1629 5548 single +bond 1924 5707 single +cellmatrix 44.881565 0.000000 0.000000 0.000000 44.881565 0.000000 0.000000 0.000000 44.881565 diff --git a/src/base/cell.cpp b/src/base/cell.cpp index 967e2afc6..b7e339662 100644 --- a/src/base/cell.cpp +++ b/src/base/cell.cpp @@ -131,7 +131,6 @@ Model* UnitCell::parent() bool UnitCell::copy(UnitCell* source) { if (source == NULL) return false; - source->print(); (*this) = (*source); return true; } diff --git a/src/base/pattern.cpp b/src/base/pattern.cpp index 29b9b3434..fd3dba557 100644 --- a/src/base/pattern.cpp +++ b/src/base/pattern.cpp @@ -699,7 +699,7 @@ void Pattern::deleteExpression() } // Create connectivity and scaling matrices for molecules in pattern -void Pattern::createMatrices(bool forceFull) +void Pattern::createMatrices(bool forceFull, bool quiet) { Messenger::enter("Pattern::createMatrices"); int n, m, a1, a2; @@ -715,14 +715,14 @@ void Pattern::createMatrices(bool forceFull) elecScaleMatrix_ = new double*[nAtoms_]; for (n=0; nid(); @@ -742,7 +742,7 @@ void Pattern::createMatrices(bool forceFull) // } // Now, transform into the connectivity matrix. - Messenger::print("transforming (full)....."); + if (!quiet) Messenger::print("transforming (full)....."); for (a1=0; a1atomId(3)][pb->atomId(0)] = 3; } } - Messenger::print("done."); + if (!quiet) Messenger::print("done."); // printf("Connectivity Matrix\n"); // for (n=0; n // Create the shell of the energy expression bool createExpression(bool vdwOnly = false, bool allowDummy = false, Forcefield* defaultForcefield = NULL); // Create the connectivity and scaling matrices - void createMatrices(bool forceFull = false); + void createMatrices(bool forceFull = false, bool quiet = false); // Update scaling matrices void updateScaleMatrices(); // Return connectivity distance between atom indices specified diff --git a/src/base/ring.cpp b/src/base/ring.cpp index ffcbfdc87..bd2c5dbb1 100644 --- a/src/base/ring.cpp +++ b/src/base/ring.cpp @@ -112,6 +112,12 @@ RefListItem* Ring::atoms() const return atoms_.first(); } +// Return array of referenced atoms +RefListItem** Ring::atomArray() +{ + return atoms_.array(); +} + // Return last referenced atom RefListItem* Ring::lastAtom() const { diff --git a/src/base/ring.h b/src/base/ring.h index 6a057722c..dcead7a54 100644 --- a/src/base/ring.h +++ b/src/base/ring.h @@ -70,6 +70,8 @@ class Ring : public ListItem Pattern* parent(); // Return first referenced atom RefListItem* atoms() const; + // Return array of referenced atoms + RefListItem** atomArray(); // Return last referenced atom RefListItem* lastAtom() const; // Return first referenced bond diff --git a/src/command/CMakeLists.txt b/src/command/CMakeLists.txt index 234a98289..eec1661bc 100644 --- a/src/command/CMakeLists.txt +++ b/src/command/CMakeLists.txt @@ -35,6 +35,7 @@ select.cpp site.cpp string.cpp system.cpp +tools.cpp trajectory.cpp transform.cpp view.cpp diff --git a/src/command/Makefile.am b/src/command/Makefile.am index c1574cd5c..1bdcde014 100644 --- a/src/command/Makefile.am +++ b/src/command/Makefile.am @@ -1,6 +1,6 @@ noinst_LTLIBRARIES = libcommand.la -libcommand_la_SOURCES = analyse.cpp atom.cpp bonds.cpp build.cpp cell.cpp charge.cpp colourscale.cpp commands.cpp disorder.cpp edit.cpp energy.cpp flow.cpp forcefield.cpp forces.cpp functions.cpp glyph.cpp grid.cpp image.cpp labels.cpp math.cpp mc.cpp measure.cpp messaging.cpp minimise.cpp model.cpp modelextras.cpp operators.cpp pattern.cpp pores.cpp readwrite.cpp script.cpp select.cpp site.cpp string.cpp system.cpp trajectory.cpp transform.cpp view.cpp +libcommand_la_SOURCES = analyse.cpp atom.cpp bonds.cpp build.cpp cell.cpp charge.cpp colourscale.cpp commands.cpp disorder.cpp edit.cpp energy.cpp flow.cpp forcefield.cpp forces.cpp functions.cpp glyph.cpp grid.cpp image.cpp labels.cpp math.cpp mc.cpp measure.cpp messaging.cpp minimise.cpp model.cpp modelextras.cpp operators.cpp pattern.cpp pores.cpp readwrite.cpp script.cpp select.cpp site.cpp string.cpp system.cpp tools.cpp trajectory.cpp transform.cpp view.cpp noinst_HEADERS = commands.h diff --git a/src/command/commands.cpp b/src/command/commands.cpp index 46ea97df0..44197674d 100644 --- a/src/command/commands.cpp +++ b/src/command/commands.cpp @@ -1217,6 +1217,11 @@ CommandData Commands::data_[Commands::nCommands] = { "", "Print program version information" }, + // Tool commands + { "runTool", "C", VTypes::IntegerData, + "string toolName[,option=value,...]", + "Run the specified tool, setting options if provided" }, + // Trajectory commands { "addFrame", "c", VTypes::ModelData, "string name = null", diff --git a/src/command/commands.h b/src/command/commands.h index 6b0fd53a9..b7d315503 100644 --- a/src/command/commands.h +++ b/src/command/commands.h @@ -1,6 +1,6 @@ /* *** Command Functions - *** src/parser/commands.h + *** src/command/commands.h Copyright T. Youngs 2007-2017 This file is part of Aten. @@ -515,6 +515,9 @@ class Commands Seed, Version, + // Tool Commands + RunTool, + // Trajectory Commands AddFrame, ClearTrajectory, @@ -546,7 +549,7 @@ class Commands TranslateCell, TranslateWorld, - // View + // View Commands AxisRotateView, GetView, Orthographic, @@ -953,6 +956,8 @@ class Commands bool function_SearchCommands(CommandNode* c, Bundle& obj, ReturnValue& rv); bool function_Seed(CommandNode* c, Bundle& obj, ReturnValue& rv); bool function_Version(CommandNode* c, Bundle& obj, ReturnValue& rv); + // Tool Commands + bool function_RunTool(CommandNode* c, Bundle& obj, ReturnValue& rv); // Trajectory Commands bool function_AddFrame(CommandNode* c, Bundle& obj, ReturnValue& rv); bool function_ClearTrajectory(CommandNode* c, Bundle& obj, ReturnValue& rv); diff --git a/src/command/functions.cpp b/src/command/functions.cpp index d993028ac..d9538ed5c 100644 --- a/src/command/functions.cpp +++ b/src/command/functions.cpp @@ -474,6 +474,9 @@ void Commands::initPointers() pointers_[Seed] = &AtenSpace::Commands::function_Seed; pointers_[Version] = &AtenSpace::Commands::function_Version; + // Tool Commands + pointers_[RunTool] = &AtenSpace::Commands::function_RunTool; + // Trajectory Commands pointers_[AddFrame] = &AtenSpace::Commands::function_AddFrame; pointers_[ClearTrajectory] = &AtenSpace::Commands::function_ClearTrajectory; diff --git a/src/command/tools.cpp b/src/command/tools.cpp new file mode 100644 index 000000000..90a55ad1d --- /dev/null +++ b/src/command/tools.cpp @@ -0,0 +1,63 @@ +/* + *** Tool Commands + *** src/command/tool.cpp + Copyright T. Youngs 2007-2017 + + This file is part of Aten. + + Aten is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + Aten is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with Aten. If not, see . +*/ + +#include "command/commands.h" +#include "parser/commandnode.h" +#include "gui/mainwindow.h" +#include "model/model.h" +#include "base/sysfunc.h" +#include "main/aten.h" + +ATEN_USING_NAMESPACE + +// Run specified tool, with options if provided +bool Commands::function_RunTool(CommandNode* c, Bundle& obj, ReturnValue& rv) +{ + if (obj.notifyNull(Bundle::ModelPointer)) return false; + + // Parse the first option so we can get the filter nickname and any filter options + LineParser parser; + parser.getArgsDelim(Parser::UseQuotes, c->argc(0)); + + // First part of argument zero is tool nickname (followed by options) + ToolPluginInterface* plugin = aten_.pluginStore().findToolPluginByNickname(PluginTypes::GeneralToolPlugin, parser.argc(0)); + + // Check that a suitable plugin was found + if (plugin == NULL) + { + // Print list of valid plugin nicknames + aten_.pluginStore().showToolPluginNicknames(PluginTypes::GeneralToolPlugin); + Messenger::print("Nothing was run."); + rv.set(false); + return false; + } + + // Loop over remaining arguments which are option assignments + KVMap pluginOptions; + for (int n = 1; n < parser.nArgs(); ++n) pluginOptions.add(parser.argc(n)); + + bool result = aten_.runTool(plugin, pluginOptions, false); + + rv.set(result); + + return result; +} + diff --git a/src/gui/CMakeLists.txt b/src/gui/CMakeLists.txt index 38933ac8d..a3677f427 100755 --- a/src/gui/CMakeLists.txt +++ b/src/gui/CMakeLists.txt @@ -2,7 +2,7 @@ # the UI file won't be wrapped! # Meta-Objects SET(gui_MOC_HDRS - aboutplugins.h + about.h colourdialog.h disorderoptions.h disorderwizard.h @@ -106,7 +106,7 @@ QT5_WRAP_CPP(treegui_MOC_SRCS ${treegui_MOC_HDRS}) # User Interface Files SET(gui_UIS - aboutplugins.ui + about.ui colourdialog.ui disorderoptions.ui disorderwizard.ui @@ -197,7 +197,7 @@ QT5_WRAP_UI(treegui_UIS_H ${treegui_UIS}) set(gui_SRCS useractions.h useractions.cpp - aboutplugins_funcs.cpp + about_funcs.cpp colourdialog_funcs.cpp disorderoptions_funcs.cpp disorderwizard_funcs.cpp diff --git a/src/gui/Makefile.am b/src/gui/Makefile.am index 189879593..c71e87d79 100644 --- a/src/gui/Makefile.am +++ b/src/gui/Makefile.am @@ -25,7 +25,7 @@ clean-local: libtreegui_la_SOURCES = treegui.ui treegui_funcs.cpp -libgui_la_SOURCES = icons.qrc aboutplugins.ui colourdialog.ui disorderoptions.ui disorderwizard.ui exportfilm.ui exportimage.ui ffeditor.ui fileselectorwidget.ui openexpression.ui opengrid.ui openmodel.ui opentrajectory.ui prefs.ui progress.ui saveexpression.ui savemodel.ui selectpattern.ui selectvariable.ui zmatrix.ui mainwindow.ui +libgui_la_SOURCES = icons.qrc about.ui colourdialog.ui disorderoptions.ui disorderwizard.ui exportfilm.ui exportimage.ui ffeditor.ui fileselectorwidget.ui openexpression.ui opengrid.ui openmodel.ui opentrajectory.ui prefs.ui progress.ui saveexpression.ui savemodel.ui selectpattern.ui selectvariable.ui zmatrix.ui mainwindow.ui libgui_la_SOURCES += popupbuildaddatom.ui popupbuildaddh.ui popupbuildclear.ui popupbuildfragments.ui popupbuildgrow.ui popupbuildrebond.ui popupbuildtransmute.ui popupcellangles.ui popupcelllengths.ui popupcellmatrix.ui popupcellmiller.ui popupcellreplicate.ui popupcellscale.ui popupcellspacegroup.ui popupcolour.ui popupelementtable.ui popupfileaten.ui popupfileimage.ui popupfileopen.ui popupfilesave.ui popupfilesession.ui popupforcefieldsassign.ui popupforcefieldsminimise.ui popupforcefieldsopen.ui popupforcefieldstest.ui popupgeometrycentre.ui popupgridcolour.ui popupgridmatrix.ui popupgridorigin.ui popupgridset.ui popupgridshift.ui popupgridstyle.ui popupgridsopen.ui popuplabeloptions.ui popupmeasureangle.ui popupmeasureclear.ui popupmeasuredistance.ui popupmeasuretorsion.ui popupporesdrill.ui popupporesscheme.ui popupscriptsopen.ui popuptransformangle.ui popuptransformcentre.ui popuptransformconvert.ui popuptransformdistance.ui popuptransformflip.ui popuptransformrotate.ui popuptransformmultiply.ui popuptransformreposition.ui popuptransformshift.ui popuptransformtorsion.ui popuptransformtranslate.ui popupviewcolourscheme.ui popupviewreset.ui popupviewstyle.ui @@ -33,7 +33,7 @@ libgui_la_SOURCES += popupbuildaddatom.ui popupbuildaddh.ui popupbuildclear.ui p libgui_la_SOURCES += glyphs.ui vibrations.ui viewbasis.ui vieweigenvector.ui #OLD FILES END HERE -libgui_la_SOURCES += aboutplugins_funcs.cpp colourdialog_funcs.cpp disorderoptions_funcs.cpp disorderwizard_funcs.cpp exportfilm_funcs.cpp exportimage_funcs.cpp ffeditor_funcs.cpp fileselectorwidget_funcs.cpp layoutlist.cpp mainwindow_atoms.cpp mainwindow_context.cpp mainwindow_film.cpp mainwindow_funcs.cpp mainwindow_image.cpp mainwindow_interaction.cpp mainwindow_messages.cpp mainwindow_models.cpp mainwindow_panel_build.cpp mainwindow_panel_calculate.cpp mainwindow_panel_cell.cpp mainwindow_panel_forcefields.cpp mainwindow_panel_grids.cpp mainwindow_panel_home.cpp mainwindow_panel_select.cpp mainwindow_panel_selection.cpp mainwindow_panel_tools.cpp mainwindow_panel_trajectory.cpp mainwindow_panel_transform.cpp mainwindow_quickcommand.cpp mainwindow_session.cpp mainwindow_update.cpp prefs_funcs.cpp progress_funcs.cpp selectpattern_funcs.cpp selectvariable_funcs.cpp settings.cpp zmatrix_funcs.cpp +libgui_la_SOURCES += about_funcs.cpp colourdialog_funcs.cpp disorderoptions_funcs.cpp disorderwizard_funcs.cpp exportfilm_funcs.cpp exportimage_funcs.cpp ffeditor_funcs.cpp fileselectorwidget_funcs.cpp layoutlist.cpp mainwindow_atoms.cpp mainwindow_context.cpp mainwindow_film.cpp mainwindow_funcs.cpp mainwindow_image.cpp mainwindow_interaction.cpp mainwindow_messages.cpp mainwindow_models.cpp mainwindow_panel_build.cpp mainwindow_panel_calculate.cpp mainwindow_panel_cell.cpp mainwindow_panel_forcefields.cpp mainwindow_panel_grids.cpp mainwindow_panel_home.cpp mainwindow_panel_select.cpp mainwindow_panel_selection.cpp mainwindow_panel_tools.cpp mainwindow_panel_trajectory.cpp mainwindow_panel_transform.cpp mainwindow_quickcommand.cpp mainwindow_session.cpp mainwindow_update.cpp prefs_funcs.cpp progress_funcs.cpp selectpattern_funcs.cpp selectvariable_funcs.cpp settings.cpp zmatrix_funcs.cpp libgui_la_SOURCES += popupbuildaddatom_funcs.cpp popupbuildaddh_funcs.cpp popupbuildclear_funcs.cpp popupbuildfragments_funcs.cpp popupbuildgrow_funcs.cpp popupbuildrebond_funcs.cpp popupbuildtransmute_funcs.cpp popupcellangles_funcs.cpp popupcelllengths_funcs.cpp popupcellmatrix_funcs.cpp popupcellmiller_funcs.cpp popupcellreplicate_funcs.cpp popupcellscale_funcs.cpp popupcellspacegroup_funcs.cpp popupcolour_funcs.cpp popupelementtable_funcs.cpp popupfileaten_funcs.cpp popupfileimage_funcs.cpp popupfileopen_funcs.cpp popupfilesave_funcs.cpp popupfilesession_funcs.cpp popupforcefieldsassign_funcs.cpp popupforcefieldsminimise_funcs.cpp popupforcefieldsopen_funcs.cpp popupforcefieldstest_funcs.cpp popupgeometrycentre_funcs.cpp popupgridcolour_funcs.cpp popupgridmatrix_funcs.cpp popupgridorigin_funcs.cpp popupgridset_funcs.cpp popupgridshift_funcs.cpp popupgridstyle_funcs.cpp popupgridsopen_funcs.cpp popuplabeloptions_funcs.cpp popupmeasureangle_funcs.cpp popupmeasureclear_funcs.cpp popupmeasuredistance_funcs.cpp popupmeasuretorsion_funcs.cpp popupporesdrill_funcs.cpp popupporesscheme_funcs.cpp popupscriptsopen_funcs.cpp popuptransformangle_funcs.cpp popuptransformcentre_funcs.cpp popuptransformconvert_funcs.cpp popuptransformdistance_funcs.cpp popuptransformflip_funcs.cpp popuptransformmultiply_funcs.cpp popuptransformreposition_funcs.cpp popuptransformrotate_funcs.cpp popuptransformshift_funcs.cpp popuptransformtorsion_funcs.cpp popuptransformtranslate_funcs.cpp popupviewcolourscheme_funcs.cpp popupviewreset_funcs.cpp popupviewstyle_funcs.cpp @@ -49,7 +49,7 @@ libgui_la_SOURCES += glyphs_funcs.cpp vibrations_funcs.cpp viewbasis_funcs.cpp v libgui_la_SOURCES += useractions.cpp -noinst_HEADERS = aboutplugins.h colourdialog.h disorderoptions.h disorderwizard.h exportfilm.h exportimage.h ffeditor.h filedialog.h fileselectorwidget.h glyphs.h layoutlist.h mainwindow.h openexpression.h opengrid.h openmodel.h opentrajectory.h prefs.h progress.h saveexpression.h savemodel.h selectpattern.h selectvariable.h textratreewidgetitem.h tmenubuttongroup.h treegui.h useractions.h vibrations.h viewbasis.h vieweigenvector.h zmatrix.h +noinst_HEADERS = about.h colourdialog.h disorderoptions.h disorderwizard.h exportfilm.h exportimage.h ffeditor.h filedialog.h fileselectorwidget.h glyphs.h layoutlist.h mainwindow.h openexpression.h opengrid.h openmodel.h opentrajectory.h prefs.h progress.h saveexpression.h savemodel.h selectpattern.h selectvariable.h textratreewidgetitem.h tmenubuttongroup.h treegui.h useractions.h vibrations.h viewbasis.h vieweigenvector.h zmatrix.h noinst_HEADERS += popupbuildaddatom.h popupbuildaddh.h popupbuildclear.h popupbuildfragments.h popupbuildgrow.h popupbuildrebond.h popupbuildtransmute.h popupcellangles.h popupcelllengths.h popupcellmatrix.h popupcellmiller.h popupcellreplicate.h popupcellscale.h popupcellspacegroup.h popupcolour.h popupelementtable.h popupfileaten.h popupfileimage.h popupfileopen.h popupfilesave.h popupfilesession.h popupforcefieldsassign.h popupforcefieldsminimise.h popupforcefieldsopen.h popupforcefieldstest.h popupgeometrycentre.h popupgridcolour.h popupgridmatrix.h popupgridorigin.h popupgridset.h popupgridshift.h popupgridstyle.h popupgridsopen.h popuplabeloptions.h popupmeasureangle.h popupmeasureclear.h popupmeasuredistance.h popupmeasuretorsion.h popupporesdrill.h popupporesscheme.h popupscriptsopen.h popuptransformangle.h popuptransformcentre.h popuptransformconvert.h popuptransformdistance.h popuptransformflip.h popuptransformmultiply.h popuptransformreposition.h popuptransformrotate.h popuptransformshift.h popuptransformtorsion.h popuptransformtranslate.h popupviewcolourscheme.h popupviewreset.h popupviewstyle.h diff --git a/src/gui/aboutplugins.h b/src/gui/about.h similarity index 81% rename from src/gui/aboutplugins.h rename to src/gui/about.h index ddf803ab1..5ddc33f2b 100644 --- a/src/gui/aboutplugins.h +++ b/src/gui/about.h @@ -1,6 +1,6 @@ /* - *** About Plugins Dialog - *** src/gui/aboutplugins.h + *** About Dialog + *** src/gui/about.h Copyright T. Youngs 2013-2017 This file is part of Aten. @@ -19,10 +19,10 @@ along with Aten. If not, see . */ -#ifndef ATEN_ATENABOUTPLUGINS_H -#define ATEN_ATENABOUTPLUGINS_H +#ifndef ATEN_ATENABOUT_H +#define ATEN_ATENABOUT_H -#include "gui/ui_aboutplugins.h" +#include "gui/ui_about.h" #include "base/namespace.h" #include @@ -38,14 +38,14 @@ ATEN_USING_NAMESPACE // Forward Declarations (Qt) class AtenWindow; -class AtenAboutPlugins : public QDialog +class AtenAbout : public QDialog { // All Qt declarations must include this macro Q_OBJECT private: // Main form declaration - Ui::AboutPluginsDialog ui; + Ui::AboutDialog ui; // Reference to main window AtenWindow& atenWindow_; // Reference to plugin store @@ -53,8 +53,8 @@ class AtenAboutPlugins : public QDialog public: // Constructor / Destructor - AtenAboutPlugins(AtenWindow& parent); - ~AtenAboutPlugins(); + AtenAbout(AtenWindow& parent); + ~AtenAbout(); /* diff --git a/src/gui/about.ui b/src/gui/about.ui new file mode 100644 index 000000000..ccbf23376 --- /dev/null +++ b/src/gui/about.ui @@ -0,0 +1,212 @@ + + + AboutDialog + + + + 0 + 0 + 714 + 336 + + + + + 8 + + + + About + + + + :/aten/icons/aten_aboutplugins.svg:/aten/icons/aten_aboutplugins.svg + + + + 4 + + + 4 + + + 4 + + + 4 + + + 4 + + + + + 0 + + + + General + + + + + + + + + 0 + 0 + + + + + + + :/program/icons/aten.png + + + false + + + + + + + + 0 + 0 + + + + Copyright T. Youngs 2007-2017 + + + + + + + + 0 + 0 + + + + Aten version XXX + + + + + + + + 0 + 0 + + + + Aten uses Space Group Info (c) 1994-96 Ralf W. Grosse-Kunstleve, and QCustomPlot (c) Emanuel Eichhammer. Aten comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under certain conditions. For more details read the GPL at <http://www.gnu.org/copyleft/gpl.html>. + + + true + + + + + + + + + + 0 + 0 + + + + + + + + + Plugins + + + + 4 + + + 4 + + + 4 + + + 4 + + + 4 + + + + + + + + false + + + + 1 + + + + + + + + + + + + Qt::Horizontal + + + + + + + + + Qt::Horizontal + + + + 40 + 20 + + + + + + + + &Thanks! + + + + + + + + + + TPlotWidget + QWidget +
gui/qcustomplot/tplotwidget.hui
+ 1 + + + + + + + diff --git a/src/gui/aboutplugins_funcs.cpp b/src/gui/about_funcs.cpp similarity index 83% rename from src/gui/aboutplugins_funcs.cpp rename to src/gui/about_funcs.cpp index 9fc71b641..780e62678 100644 --- a/src/gui/aboutplugins_funcs.cpp +++ b/src/gui/about_funcs.cpp @@ -1,6 +1,6 @@ /* - *** About Plugins Dialog - *** src/gui/aboutplugins_funcs.cpp + *** About Dialog + *** src/gui/about_funcs.cpp Copyright T. Youngs 2013-2017 This file is part of Aten. @@ -19,18 +19,41 @@ along with Aten. If not, see . */ -#include "gui/aboutplugins.h" +#include "gui/about.h" #include "gui/mainwindow.h" #include "main/aten.h" +#include "main/version.h" #include "plugins/pluginstore.h" +#include "gui/qcustomplot/qcustomplot.hui" ATEN_USING_NAMESPACE // Constructor -AtenAboutPlugins::AtenAboutPlugins(AtenWindow& parent) : QDialog(&parent), atenWindow_(parent), pluginStore_(parent.aten().pluginStore()) +AtenAbout::AtenAbout(AtenWindow& parent) : QDialog(&parent), atenWindow_(parent), pluginStore_(parent.aten().pluginStore()) { ui.setupUi(this); + // Set version string in label + ui.AtenVersionLabel->setText(QString("Aten version %1").arg(ATENVERSION)); + + // Setup plot + PlotData data; + data.setTitles("QCustomPlot"); + QVector& x = data.x(), &y = data.y(); + + for (int i=0; i<101; ++i) + { + x.append(i/50.0 - 1); // x goes from -1 to 1 + y.append( (i/50.0 - 1)*(i/50.0 - 1) ); // let's plot a quadratic function + } + + ui.PlotWidget->addData(data); + ui.PlotWidget->plot()->xAxis->setLabel("X"); + ui.PlotWidget->plot()->yAxis->setLabel("Y"); + ui.PlotWidget->plot()->xAxis->setRange(-1, 1); + ui.PlotWidget->plot()->yAxis->setRange(0, 1); + ui.PlotWidget->plot()->replot(); + // Populate plugin types combo for (int n=0; naddItem( PluginTypes::pluginType((PluginTypes::PluginType) n) ); ui.TypeCombo->addItem("All Plugins"); @@ -40,7 +63,7 @@ AtenAboutPlugins::AtenAboutPlugins(AtenWindow& parent) : QDialog(&parent), atenW } // Destructor -AtenAboutPlugins::~AtenAboutPlugins() +AtenAbout::~AtenAbout() { } @@ -49,7 +72,7 @@ AtenAboutPlugins::~AtenAboutPlugins() */ // Update tree with plugins of specified type -void AtenAboutPlugins::updateTree(int type) +void AtenAbout::updateTree(int type) { PluginTypes::PluginType pluginType = (PluginTypes::PluginType) type; @@ -150,7 +173,7 @@ void AtenAboutPlugins::updateTree(int type) } -void AtenAboutPlugins::on_CloseButton_clicked(bool checked) +void AtenAbout::on_CloseButton_clicked(bool checked) { accept(); } diff --git a/src/gui/aboutplugins.ui b/src/gui/aboutplugins.ui deleted file mode 100644 index 481f8da44..000000000 --- a/src/gui/aboutplugins.ui +++ /dev/null @@ -1,104 +0,0 @@ - - - AboutPluginsDialog - - - - 0 - 0 - 570 - 337 - - - - - 8 - - - - About Plugins - - - - :/aten/icons/aten_aboutplugins.svg:/aten/icons/aten_aboutplugins.svg - - - - 4 - - - 4 - - - 4 - - - 4 - - - 4 - - - - - - - - false - - - - 1 - - - - - - - - - - - Qt::Horizontal - - - - - - - - - Qt::Horizontal - - - - 40 - 20 - - - - - - - - &Thanks! - - - - - - - - - - QCustomPlot - QWidget -
gui/qcustomplot/qcustomplot.hui
- 1 - - - - - - - diff --git a/src/gui/icons.qrc b/src/gui/icons.qrc index 5857abb2a..936be1ac0 100644 --- a/src/gui/icons.qrc +++ b/src/gui/icons.qrc @@ -60,8 +60,8 @@ icons/aten_preferences.svg - icons/aten_aboutplugins.svg icons/aten_storedefault.svg + icons/aten_about.svg icons/aten_reloadplugins.svg diff --git a/src/gui/icons/aten_about.svg b/src/gui/icons/aten_about.svg new file mode 100644 index 000000000..01c7a8b77 --- /dev/null +++ b/src/gui/icons/aten_about.svg @@ -0,0 +1,139 @@ + + + + + + + + image/svg+xml + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/src/gui/icons/aten_aboutplugins.svg b/src/gui/icons/aten_aboutplugins.svg deleted file mode 100644 index 7116bef6b..000000000 --- a/src/gui/icons/aten_aboutplugins.svg +++ /dev/null @@ -1,135 +0,0 @@ - - - - - - - - image/svg+xml - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/src/gui/popupfileaten_funcs.cpp b/src/gui/popupfileaten_funcs.cpp index c818726f3..0ed5ecb94 100644 --- a/src/gui/popupfileaten_funcs.cpp +++ b/src/gui/popupfileaten_funcs.cpp @@ -24,7 +24,7 @@ #include "main/version.h" #include "gui/mainwindow.h" #include "gui/prefs.h" -#include "gui/aboutplugins.h" +#include "gui/about.h" #include "base/namespace.h" #include @@ -111,7 +111,7 @@ void FileAtenPopup::on_ReloadPluginsButton_clicked(bool checked) void FileAtenPopup::on_PluginInfoButton_clicked(bool checked) { - AtenAboutPlugins aboutPlugins(parent_); + AtenAbout aboutPlugins(parent_); aboutPlugins.exec(); diff --git a/src/gui/qcustomplot/CMakeLists.txt b/src/gui/qcustomplot/CMakeLists.txt index 6b023e898..296ca4c24 100755 --- a/src/gui/qcustomplot/CMakeLists.txt +++ b/src/gui/qcustomplot/CMakeLists.txt @@ -3,12 +3,14 @@ # Meta-Objects SET(qcustomplot_MOC_HDRS qcustomplot.hui + tcustomplot.hui ) QT5_WRAP_CPP(qcustomplot_MOC_SRCS ${qcustomplot_MOC_HDRS}) # Source files set(qcustomplot_SRCS qcustomplot_funcs.cpp + tcustomplot_funcs.cpp ) # Target 'qcustomplot' diff --git a/src/gui/qcustomplot/Makefile.am b/src/gui/qcustomplot/Makefile.am index 2b81565b2..ae82b3e7a 100644 --- a/src/gui/qcustomplot/Makefile.am +++ b/src/gui/qcustomplot/Makefile.am @@ -8,9 +8,9 @@ SUFFIXES: .hui rm $*.cpp clean-local: - -rm -f ui_* *.o moc_*.cpp qcustomplot.cpp + -rm -f ui_* *.o moc_*.cpp qcustomplot.cpp tplotwidget.cpp -libqcustomplot_la_SOURCES = qcustomplot.hui qcustomplot_funcs.cpp +libqcustomplot_la_SOURCES = qcustomplot.hui qcustomplot_funcs.cpp tplotwidget.hui tplotwidget_funcs.cpp AM_CPPFLAGS = -I$(top_srcdir)/src -I../../ -I$(top_srcdir)/src/gui @ATEN_INCLUDES@ @ATEN_CFLAGS@ diff --git a/src/gui/qcustomplot/tplotwidget.hui b/src/gui/qcustomplot/tplotwidget.hui new file mode 100644 index 000000000..377b084c9 --- /dev/null +++ b/src/gui/qcustomplot/tplotwidget.hui @@ -0,0 +1,130 @@ +/* + *** TPlotWidget + *** src/gui/qcustomplot/tcustomplot.hui + Copyright T. Youngs 2007-2017 + + This file is part of Aten. + + Aten is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + Aten is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with Aten. If not, see . +*/ + +#ifndef ATEN_TPLOTWIDGET_H +#define ATEN_TPLOTWIDGET_H + +#include "base/namespace.h" +#include "templates/list.h" +#include + +// Forward Declarations (Qt) +class QVBoxLayout; +class QCustomPlot; +class QToolButton; +class QCPGraph; +class QCPBars; +class QCPBarsGroup; + +ATEN_USING_NAMESPACE + +// Simple container for data displayed in QCustomPlot +class PlotData : public ListItem +{ + public: + // Constructor + PlotData(QString title = QString()); + // Copy Constructor + PlotData(const PlotData& source); + // Assignment Operator + PlotData& operator=(const PlotData& source); + + + /* + * Data + */ + private: + // X data + QVector x_; + // Y data + QVector y_; + // Title + QString title_; + + public: + // Set titles for data and axes + void setTitles(QString title); + // Return X data + QVector& x(); + // Return Y data + QVector& y(); + // Return title of the data + QString title(); +}; + +// Plot Widget, encompassing QCustomPlot and associated button controls +class TPlotWidget : public QWidget +{ + Q_OBJECT + + public: + // Constructor + TPlotWidget(QWidget* parent = 0); + + + /* + * Widgets + */ + private: + // Main layout widget + QVBoxLayout* layout_; + // Plot widget + QCustomPlot* plot_; + // Buttons + QToolButton* clearButton_, *exportButton_; + + public: + // Return plot widget + QCustomPlot* plot(); + + + /* + * Plot Data + */ + private: + // List of plot data being displayed on the graph + List data_; + // Group for bars data (if needed) + QCPBarsGroup* barsGroup_; + + public: + // Add the specified data source to the QCustomPlot + QCPGraph* addData(PlotData& source); + // Add the specified data source as a bar chart to the QCustomPlot + QCPBars* addBarsData(PlotData& source, bool group); + + + /* + * Signals + */ + signals: + + + /* + * Slots + */ + private slots: + // Clear button clicked + void clearButtonClicked(bool checked); +}; + +#endif + diff --git a/src/gui/qcustomplot/tplotwidget_funcs.cpp b/src/gui/qcustomplot/tplotwidget_funcs.cpp new file mode 100644 index 000000000..2c1274f15 --- /dev/null +++ b/src/gui/qcustomplot/tplotwidget_funcs.cpp @@ -0,0 +1,170 @@ +/* + *** TPlotWidget Functions + *** src/gui/qcustomplot/tplotwidget_funcs.cpp + Copyright T. Youngs 2016-2017 + + This file is part of Aten. + + Aten is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + Aten is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with Aten. If not, see . +*/ + +#include "gui/qcustomplot/tplotwidget.hui" +#include +#include +#include "gui/qcustomplot/qcustomplot.hui" + +/* + * PlotData + */ + +// Constructor +PlotData::PlotData(QString title) : title_(title) +{ +} + +// Copy Constructor +PlotData::PlotData(const PlotData& source) +{ + (*this) = source; +} + +// Assignment Operator +PlotData& PlotData::operator=(const PlotData& source) +{ + title_ = source.title_; + x_ = source.x_; + y_ = source.y_; +} + +// Set titles for data and axes +void PlotData::setTitles(QString title) +{ + title_ = title; +} + +// Return X data +QVector& PlotData::x() +{ + return x_; +} + +// Return Y data +QVector& PlotData::y() +{ + return y_; +} + +// Return title of the data +QString PlotData::title() +{ + return title_; +} + +/* + * TPlotWidget + */ + +// Constructor +TPlotWidget::TPlotWidget(QWidget* parent) : QWidget(parent) +{ + barsGroup_ = NULL; + + // Create a suitable layout to contain our controls + layout_ = new QVBoxLayout(this); + layout_->setMargin(2); + layout_->setSpacing(2); + + // Create main plot and set some defaults + plot_ = new QCustomPlot(this); + QFont labelFont = plot_->xAxis->labelFont(); + labelFont.setPointSizeF(7.5); + plot_->xAxis->setLabelFont(labelFont); + plot_->yAxis->setLabelFont(labelFont); + QFont tickLabelFont = plot_->xAxis->tickLabelFont(); + tickLabelFont.setPointSize(7); + plot_->xAxis->setTickLabelFont(tickLabelFont); + plot_->yAxis->setTickLabelFont(tickLabelFont); + plot_->legend->setVisible(true); + plot_->legend->setFont(labelFont); + + // Create buttons + QHBoxLayout* buttonLayout = new QHBoxLayout; + buttonLayout->setMargin(2); + buttonLayout->setSpacing(2); + buttonLayout->insertStretch(0, 1); + clearButton_ = new QToolButton; + clearButton_->setIcon(QIcon(":/basic/icons/basic_cross.svg")); + clearButton_->setIconSize(QSize(14, 14)); + clearButton_->setToolButtonStyle(Qt::ToolButtonIconOnly); + clearButton_->setToolTip("Clear all data from the graph"); + buttonLayout->addWidget(clearButton_); + + // Add widgets to layout + layout_->addWidget(plot_); + layout_->addLayout(buttonLayout); + + // Connect signals + connect(clearButton_, SIGNAL(clicked(bool)), this, SLOT(clearButtonClicked(bool))); + //connect(filesList_, SIGNAL(itemClicked(QListWidgetItem*)), this, SLOT(filesListItemClicked(QListWidgetItem*))); +} + +// Return plot widget +QCustomPlot* TPlotWidget::plot() +{ + return plot_; +} + +/* + * Plot Data + */ + +// Add the specified data source to the QCustomPlot +QCPGraph* TPlotWidget::addData(PlotData& source) +{ + // Copy the source data + PlotData* data = data_.add(); + (*data) = source; + + QCPGraph* graph = plot_->addGraph(); + graph->setData(data->x(), data->y()); + graph->setName(data->title()); + + plot_->replot(); +} + +// Add the specified data source as a bar chart to the QCustomPlot +QCPBars* TPlotWidget::addBarsData(PlotData& source, bool group) +{ + // Copy the source data + PlotData* data = data_.add(); + (*data) = source; + + QCPBars* graph = new QCPBars(plot_->xAxis, plot_->yAxis); + graph->setData(data->x(), data->y()); + graph->setName(data->title()); + graph->setWidthType(QCPBars::wtPlotCoords); + graph->setWidth(0.1); + + // Add the new graph to the bars group if requested + if (group) + { + if (barsGroup_ == NULL) + { + barsGroup_ = new QCPBarsGroup(plot_); + } + barsGroup_->append(graph); + } + + plot_->replot(); +} diff --git a/src/main.cpp b/src/main.cpp index c327ab27f..0659a7ed6 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -63,7 +63,7 @@ int main(int argc, char* argv[]) if (!MrAten.parseCliEarly(argc, argv)) return -1; /* Print GPL license information */ - Messenger::print("Aten version %s, Copyright (C) 2007-2016 T. Youngs.", ATENVERSION); + Messenger::print("Aten version %s, Copyright (C) 2007-2017 T. Youngs.", ATENVERSION); Messenger::print("Git repository is ."); Messenger::print("Aten uses Space Group Info (c) 1994-96 Ralf W. Grosse-Kunstleve."); Messenger::print("Aten comes with ABSOLUTELY NO WARRANTY."); diff --git a/src/main/aten.h b/src/main/aten.h index b232847bc..833738921 100644 --- a/src/main/aten.h +++ b/src/main/aten.h @@ -548,7 +548,7 @@ class Aten */ public: // Setup and run specified ToolPluginInterface - void runTool(ToolPluginInterface* plugin, KVMap pluginOptions = KVMap(), bool showDialog = true); + bool runTool(ToolPluginInterface* plugin, KVMap pluginOptions = KVMap(), bool showDialog = true); }; ATEN_END_NAMESPACE diff --git a/src/main/tools.cpp b/src/main/tools.cpp index ebbfc312c..25cfaee27 100644 --- a/src/main/tools.cpp +++ b/src/main/tools.cpp @@ -25,7 +25,7 @@ ATEN_USING_NAMESPACE // Setup and run specified ToolPluginInterface -void Aten::runTool(ToolPluginInterface* plugin, KVMap pluginOptions, bool showDialog) +bool Aten::runTool(ToolPluginInterface* plugin, KVMap pluginOptions, bool showDialog) { Messenger::enter("Aten::runTool"); @@ -38,12 +38,15 @@ void Aten::runTool(ToolPluginInterface* plugin, KVMap pluginOptions, bool showDi for (Model* m = models_.first(); m != NULL; m = m->next) plugin->addModel(m); // If requested, and the plugin has one, show the dialog - if (showDialog && plugin->hasDialog()) plugin->showDialog(); - else plugin->runTool(); + bool result = true; + if (showDialog && plugin->hasDialog()) result = plugin->showDialog(); + else result = plugin->runTool(); // Update the whole GUI atenWindow_->updateWidgets(AtenWindow::AllTargets); Messenger::exit("Aten::runTool"); + + return result; } diff --git a/src/plugins/CMakeLists.txt b/src/plugins/CMakeLists.txt index a800cad84..e6904765a 100644 --- a/src/plugins/CMakeLists.txt +++ b/src/plugins/CMakeLists.txt @@ -37,5 +37,5 @@ add_subdirectory(io_test) add_subdirectory(io_vfield) add_subdirectory(io_xyz) add_subdirectory(method_mopac71) -add_subdirectory(tool_rings) +add_subdirectory(tool_springs) add_subdirectory(tool_test) diff --git a/src/plugins/Makefile.am b/src/plugins/Makefile.am index 8e02e2aa4..8396e2510 100644 --- a/src/plugins/Makefile.am +++ b/src/plugins/Makefile.am @@ -2,7 +2,7 @@ SUBDIRS = interfaces SUBDIRS += io_akf io_chemshell io_cif io_cube io_dlpoly io_dlputils io_epsr io_ff io_gamessus io_gromacs io_mdlmol io_mopac io_msi io_pdb io_rmcprofile io_sybylmol2 io_test io_vfield io_xyz #SUBDIRS += io_csd io_espresso io_gaussian io_siesta SUBDIRS += method_mopac71 -SUBDIRS += tool_rings tool_test +SUBDIRS += tool_springs tool_test noinst_LTLIBRARIES = libplugins.la diff --git a/src/plugins/interfaces/toolplugin.h b/src/plugins/interfaces/toolplugin.h index ca27a6a8f..89ca96948 100644 --- a/src/plugins/interfaces/toolplugin.h +++ b/src/plugins/interfaces/toolplugin.h @@ -122,7 +122,7 @@ class ToolPluginInterface : public BasePluginInterface // Return whether the tool has a dialog virtual bool hasDialog() const = 0; // Show the dialog for the tool - virtual void showDialog() = 0; + virtual bool showDialog() = 0; // Run the tool with the current settings virtual bool runTool() = 0; diff --git a/src/plugins/tool_rings/CMakeLists.txt b/src/plugins/tool_rings/CMakeLists.txt deleted file mode 100644 index 5c1b980e7..000000000 --- a/src/plugins/tool_rings/CMakeLists.txt +++ /dev/null @@ -1,50 +0,0 @@ -# Meta-Objects -set(ringstool_MOC_HDRS - ringstool.hui - ringstooldialog.h -) -QT5_WRAP_CPP(ringstool_MOC_SRCS ${ringstool_MOC_HDRS} OPTIONS -I${PROJECT_SOURCE_DIR}/src) - -SET(ringstool_UIS - ringstooldialog.ui -) -QT5_WRAP_UI(ringstool_UIS_H ${ringstool_UIS}) - -# Resources -set(ringstool_RES_QRC - ringstool_icons.qrc -) -QT5_ADD_RESOURCES(ringstool_RES ${ringstool_RES_QRC}) - -add_library(ringstool MODULE - ringstool_funcs.cpp - ringstooldialog_funcs.cpp - ${ringstool_RES} - ${ringstool_MOC_SRCS} - ${ringstool_UIS_H} -) -target_link_libraries(ringstool - ${PLUGIN_LINK_LIBS} -) -set_target_properties(ringstool PROPERTIES - LIBRARY_OUTPUT_DIRECTORY ${Aten_BINARY_DIR}/data/plugins - COMPILE_DEFINITIONS "QT_PLUGIN" - PREFIX "" -) - -# Install Targets -if(UNIX AND NOT APPLE) -install(TARGETS ringstool - RUNTIME DESTINATION ${CMAKE_INSTALL_LIBDIR}/aten/plugins COMPONENT RuntimePlugins - LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}/aten/plugins COMPONENT RuntimePlugins -) -endif(UNIX AND NOT APPLE) - -# Includes -target_include_directories(ringstool PRIVATE - ${PROJECT_SOURCE_DIR}/src - ${PROJECT_BINARY_DIR}/src - ${Qt5Core_INCLUDE_DIRS} - ${Qt5Gui_INCLUDE_DIRS} -) - diff --git a/src/plugins/tool_rings/ringstool_funcs.cpp b/src/plugins/tool_rings/ringstool_funcs.cpp deleted file mode 100644 index 4620c91b7..000000000 --- a/src/plugins/tool_rings/ringstool_funcs.cpp +++ /dev/null @@ -1,303 +0,0 @@ -/* - *** Rings Tool Functions - *** src/plugins/tool_rings/ringstool_funcs.cpp - Copyright T. Youngs 2016-2017 - - This file is part of Aten. - - Aten is free software: you can redistribute it and/or modify - it under the terms of the GNU General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - Aten is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU General Public License for more details. - - You should have received a copy of the GNU General Public License - along with Aten. If not, see . -*/ - -#include "plugins/tool_rings/ringstool.hui" -#include "plugins/tool_rings/ringstooldialog.h" -#include "model/model.h" -#include "model/clipboard.h" -#include "base/pattern.h" -#include "base/ring.h" - -// Constructor -RingsToolPlugin::RingsToolPlugin() -{ - // Setup plugin options - pluginOptions_.add("element", "Si"); - pluginOptions_.add("linkElement", "O"); - pluginOptions_.add("links", "true"); - pluginOptions_.add("calculateForAll", "false"); - pluginOptions_.add("maxRingSize", "10"); - pluginOptions_.add("maxDistance", "8.0"); - - // Create dialog if the tool has one - if (hasDialog()) dialog_ = new RingsToolDialog(*this, pluginOptions_); - else dialog_ = NULL; -} - -// Destructor -RingsToolPlugin::~RingsToolPlugin() -{ -} - -/* - * Instance Handling - */ - -// Return a copy of the plugin object -BasePluginInterface* RingsToolPlugin::makeCopy() const -{ - return new RingsToolPlugin; -} - -/* - * Definition - */ - -// Return type of plugin -PluginTypes::PluginType RingsToolPlugin::type() const -{ - return PluginTypes::ToolPlugin; -} - -// Return category of plugin -int RingsToolPlugin::category() const -{ - return PluginTypes::GeneralToolPlugin; -} - -// Name of plugin -QString RingsToolPlugin::name() const -{ - return QString("SP Rings Tool Plugin"); -} - -// Nickname of plugin -QString RingsToolPlugin::nickname() const -{ - return QString("ringstool"); -} - -// Return whether the plugin is enabled -bool RingsToolPlugin::enabled() const -{ - return true; -} - -// Description (long name) of plugin -QString RingsToolPlugin::description() const -{ - return QString("Calculates shortest-path ring statistics in amorphous networks (Phys. Rev. B 1991, 44, 4925)"); -} - -/* - * Tool Definition - */ - -// Return button label to use in GUI -QString RingsToolPlugin::buttonLabel() const -{ - return QString("Rings"); -} - -// Return icon for button in GUI -QIcon RingsToolPlugin::buttonIcon() const -{ - return QIcon(":/ringstool_icons/icon.svg"); -} - -// Return group name for tool (used to group similar tools together) -QString RingsToolPlugin::groupName() const -{ - return QString("Glasses"); -} - -// Return whether the tool is enabled (appears in the GUI) -bool RingsToolPlugin::isEnabled() const -{ - return true; -} - -// Return whether the tool has a dialog -bool RingsToolPlugin::hasDialog() const -{ - return true; -} - -// Show the dialog for the tool -void RingsToolPlugin::showDialog() -{ - // Check if a dialog actually exists - if (dialog_ == NULL) - { - Messenger::error("No dialog is associated to the tool '%s'\n", qPrintable(name())); - return; - } - - // Cast the dialog_ pointer into our custom class - RingsToolDialog* testToolDialog = (RingsToolDialog*) dialog_; - if (!testToolDialog) - { - Messenger::error("Error casting tool dialog into custom class for the tool '%s'\n", qPrintable(name())); - } - testToolDialog->applyPluginOptions(); - testToolDialog->exec(); -} - -// Run the tool with the current settings -bool RingsToolPlugin::runTool() -{ - // Get the target models - RefList targets; - if (pluginOptions_.value("applyToAll") == "true") targets = allModels(); - else targets.add(currentModelOrFrame()); - - bool links = pluginOptions_.value("links") == "true"; - int linkEl = ElementMap::find(pluginOptions_.value("linkElement")); - int el = ElementMap::find(pluginOptions_.value("element")); - int maxRingSize = pluginOptions_.value("maxRingSize").toInt(); - double maxDistance = pluginOptions_.value("maxDistance").toDouble(); - - // Loop over targets - for (RefListItem* ri = targets.first(); ri != NULL; ri = ri->next) - { - Model* sourceModel = ri->item; - if (!sourceModel) continue; - - // Select all atoms of the type 'el' and 'linkEl' (if links are enabled) and copy to a working model - sourceModel->selectNone(true); - sourceModel->selectElement(el, true); - if (links) sourceModel->selectElement(linkEl, true); - Clipboard clip; - clip.copyMarked(sourceModel); - Model workingModel; - workingModel.cell().copy(&sourceModel->cell()); - clip.pasteToModel(&workingModel, false); - - // Now have a model with the el and, possible, linkEl elements in it. - // Do the linking of elements first - if (links) - { - for (Atom* i = workingModel.atoms(); i != NULL; i = i->next) - { - if (i->element() != linkEl) continue; - - // Double loop over bonds - for (RefListItem* ri = i->bonds(); ri != NULL; ri = ri->next) - { - Atom* j = ri->item->partner(i); - if (j->element() != el) continue; - - for (RefListItem* rj = ri->next; rj != NULL; rj = rj->next) - { - Atom* k = rj->item->partner(i); - if (k->element() != el) continue; - - // Create new bond between atoms j and k, since they are bridged by i - workingModel.bondAtoms(j, k, Bond::Single); - } - } - } - printf("NBONDS = %i\n", workingModel.nBonds()); - - // Finally, select and delete all linkEl - workingModel.selectNone(); - workingModel.selectElement(linkEl); - workingModel.selectionDelete(); - } - - /* - * Algorithm as suggested in Phys. Rev. B 1991, 44, 4925, section VI - * 1) Select an arbitrary vertex (atom) z - * 2) Generate each ring containing z, of max length m, and test if it is an SP ring - * 3) Delete z - * 4) Repeat 1) - 3) until no vertices remain. - * - * Since 2) is the most demanding step, here we will use a spherical distance cutoff in order to select only the atoms likely to be involved in the rings we are interested in. - * By doing this we limit the number of atoms we're dealing with, can form a full Pattern/Connectivity Matrix, and use the unimodal labelling property to check for SP rings. - */ - - // OK, here we go - Model tempModel; - tempModel.cell().copy(&workingModel.cell()); - while (Atom* z = workingModel.atoms()) - { - printf("Atoms remaining... %i\n", workingModel.nAtoms()); - // Select all atoms within maxDistance of z - workingModel.selectNone(); - workingModel.selectRadial(z, maxDistance); - clip.copySelection(&workingModel, true); - - // In another temporary model, paste these atoms - tempModel.clearAtoms(); - clip.pasteToModel(&tempModel, false); - - // Perform a tree selection from the first atom (z), and remove any that don't get selected (since they won't be part of any rings) - tempModel.selectTree(tempModel.atoms()); - tempModel.selectionInvert(); - tempModel.selectionDelete(); - - // Can now create a full pattern, with rings and connectivity matrix - Pattern pattern; - pattern.setParent(&tempModel); - pattern.initialise(0, 0, 1, tempModel.nAtoms()); - pattern.createMatrices(true); - pattern.findRingsFrom(0, maxRingSize, -1); - - // Go through the rings we've found and check for SP criteria - // We can get away with using the actual indicies of the atoms, since we copied / pasted and started from atom zero. - // Connectivity pattern must be as follows for an SP ring: - // For an even ring of size N: 0, 1, ..., N-1, N, N-1, ..., 1, (0) - // For an odd ring of size N: 0, 1, ..., N-1, N, N, N-1, ..., 1, (0) - for (Ring* ring = pattern.rings(); ring != NULL; ring = ring->next) - { - // 'Index' will contain the distance connectivity we currently expect from the atom in the ring - int n = 1, index = 1; -// QString s, t; -// s.sprintf("%2i ", ring->nAtoms()); - for (RefListItem* ri = ring->atoms()->next; ri != NULL; ri = ri->next, ++n) - { - // Check index - if (index != pattern.connectivity(0, ri->item->id())) break; - -// s += QString::number(pattern.connectivity(0, ri->item->id())); -// t += QString::number(index); - // If not yet halfway, add one to index - if (n < ring->nAtoms()/2) ++index; - if ((n == ring->nAtoms()/2) && (ring->nAtoms()%2 == 0)) --index; - else if (n > ring->nAtoms()/2) --index; - } -// printf("RING = %s (%s)\n", qPrintable(s), qPrintable(t)); - - if (n == ring->nAtoms()) printf("Accepted this ring\n."); - } - - - // Remove atom z from the working model - workingModel.deleteAtom(workingModel.atoms()); - break; - } - } - - // Update the display - emit(updateWidgets(0)); - - return true; -} - -/* - * QObject / Signals - */ - -// Return interface as QObject -QObject* RingsToolPlugin::object() -{ - return this; -} diff --git a/src/plugins/tool_springs/CMakeLists.txt b/src/plugins/tool_springs/CMakeLists.txt new file mode 100644 index 000000000..ed529790e --- /dev/null +++ b/src/plugins/tool_springs/CMakeLists.txt @@ -0,0 +1,50 @@ +# Meta-Objects +set(springstool_MOC_HDRS + springstool.hui + springstooldialog.h +) +QT5_WRAP_CPP(springstool_MOC_SRCS ${springstool_MOC_HDRS} OPTIONS -I${PROJECT_SOURCE_DIR}/src) + +SET(springstool_UIS + springstooldialog.ui +) +QT5_WRAP_UI(springstool_UIS_H ${springstool_UIS}) + +# Resources +set(springstool_RES_QRC + springstool_icons.qrc +) +QT5_ADD_RESOURCES(springstool_RES ${springstool_RES_QRC}) + +add_library(springstool MODULE + springstool_funcs.cpp + springstooldialog_funcs.cpp + ${springstool_RES} + ${springstool_MOC_SRCS} + ${springstool_UIS_H} +) +target_link_libraries(springstool + ${PLUGIN_LINK_LIBS} +) +set_target_properties(springstool PROPERTIES + LIBRARY_OUTPUT_DIRECTORY ${Aten_BINARY_DIR}/data/plugins + COMPILE_DEFINITIONS "QT_PLUGIN" + PREFIX "" +) + +# Install Targets +if(UNIX AND NOT APPLE) +install(TARGETS springstool + RUNTIME DESTINATION ${CMAKE_INSTALL_LIBDIR}/aten/plugins COMPONENT RuntimePlugins + LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}/aten/plugins COMPONENT RuntimePlugins +) +endif(UNIX AND NOT APPLE) + +# Includes +target_include_directories(springstool PRIVATE + ${PROJECT_SOURCE_DIR}/src + ${PROJECT_BINARY_DIR}/src + ${Qt5Core_INCLUDE_DIRS} + ${Qt5Gui_INCLUDE_DIRS} +) + diff --git a/src/plugins/tool_rings/Makefile.am b/src/plugins/tool_springs/Makefile.am similarity index 67% rename from src/plugins/tool_rings/Makefile.am rename to src/plugins/tool_springs/Makefile.am index 58dd6043c..c8219d17a 100644 --- a/src/plugins/tool_rings/Makefile.am +++ b/src/plugins/tool_springs/Makefile.am @@ -1,6 +1,6 @@ # Set plugin installation dir and define plugin targets pluginexecdir = @ATEN_PLUGINLIBDIR@ -pluginexec_LTLIBRARIES = ringstool.la +pluginexec_LTLIBRARIES = springstool.la SUFFIXES: .ui .hui .qrc @@ -22,14 +22,13 @@ SUFFIXES: .ui .hui .qrc # Local clean (temporary files generated from rules) clean-local: - -rm -f ringstool.cpp ringstool_icons.cpp + -rm -f springstool.cpp springstool_icons.cpp ui_* -# XYZ Model Plugin -ringstool_la_SOURCES = ringstool_icons.qrc ringstooldialog.ui ringstooldialog_funcs.cpp ringstool_funcs.cpp ringstool.hui -#ringstool_la_LIBADD = ../../gui/qcustomplot/libqcustomplot.la -ringstool_la_LDFLAGS = -module -shared -avoid-version +# SP Rings Tool Plugin +springstool_la_SOURCES = springstool_icons.qrc springstooldialog.ui springstooldialog_funcs.cpp springstool_funcs.cpp springstool.hui +springstool_la_LDFLAGS = -module -shared -avoid-version AM_CPPFLAGS = -I${top_srcdir}/src @ATEN_INCLUDES@ @ATEN_CFLAGS@ -noinst_HEADERS = ringstooldialog.h +noinst_HEADERS = springstooldialog.h diff --git a/src/plugins/tool_rings/icon.svg b/src/plugins/tool_springs/icon.svg similarity index 100% rename from src/plugins/tool_rings/icon.svg rename to src/plugins/tool_springs/icon.svg diff --git a/src/plugins/tool_rings/ringstool.hui b/src/plugins/tool_springs/springstool.hui similarity index 88% rename from src/plugins/tool_rings/ringstool.hui rename to src/plugins/tool_springs/springstool.hui index af0d2285a..7ebbd3172 100644 --- a/src/plugins/tool_rings/ringstool.hui +++ b/src/plugins/tool_springs/springstool.hui @@ -1,6 +1,6 @@ /* - *** Rings Tool Plugin - *** src/plugins/tool_rings/ringstool.hui + *** SPRings Tool Plugin + *** src/plugins/tool_springs/springstool.hui Copyright T. Youngs 2016-2017 This file is part of Aten. @@ -19,8 +19,8 @@ along with Aten. If not, see . */ -#ifndef ATEN_RINGSTOOLPLUGIN_H -#define ATEN_RINGSTOOLPLUGIN_H +#ifndef ATEN_SPRINGSTOOLPLUGIN_H +#define ATEN_SPRINGSTOOLPLUGIN_H #include "plugins/interfaces/toolplugin.h" @@ -30,7 +30,7 @@ ATEN_BEGIN_NAMESPACE /* none */ // Test Tool Plugin -class RingsToolPlugin : public QObject, public ToolPluginInterface +class SPRingsToolPlugin : public QObject, public ToolPluginInterface { Q_OBJECT Q_PLUGIN_METADATA(IID "com.projectaten.Aten.ToolPluginInterface.v1") @@ -39,9 +39,9 @@ class RingsToolPlugin : public QObject, public ToolPluginInterface public: // Constructor - RingsToolPlugin(); + SPRingsToolPlugin(); // Destructor - ~RingsToolPlugin(); + ~SPRingsToolPlugin(); /* @@ -85,7 +85,7 @@ class RingsToolPlugin : public QObject, public ToolPluginInterface // Return whether the tool has a dialog bool hasDialog() const; // Show the dialog for the tool - void showDialog(); + bool showDialog(); // Run the tool with the current settings bool runTool(); diff --git a/src/plugins/tool_springs/springstool_funcs.cpp b/src/plugins/tool_springs/springstool_funcs.cpp new file mode 100644 index 000000000..222e8f91d --- /dev/null +++ b/src/plugins/tool_springs/springstool_funcs.cpp @@ -0,0 +1,386 @@ +/* + *** SPRings Tool Functions + *** src/plugins/tool_springs/springstool_funcs.cpp + Copyright T. Youngs 2016-2017 + + This file is part of Aten. + + Aten is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + Aten is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with Aten. If not, see . +*/ + +#include "plugins/tool_springs/springstool.hui" +#include "plugins/tool_springs/springstooldialog.h" +#include "gui/qcustomplot/qcustomplot.hui" +#include "model/model.h" +#include "model/clipboard.h" +#include "base/pattern.h" +#include "base/ring.h" + +// Constructor +SPRingsToolPlugin::SPRingsToolPlugin() +{ + // Setup plugin options + pluginOptions_.add("element", "Si"); + pluginOptions_.add("linkElement", "O"); + pluginOptions_.add("links", "true"); + pluginOptions_.add("calculateForAll", "false"); + pluginOptions_.add("maxRingSize", "10"); + pluginOptions_.add("maxDistance", "8.0"); + pluginOptions_.add("debug", "false"); + + // Create dialog if the tool has one + if (hasDialog()) dialog_ = new SPRingsToolDialog(*this, pluginOptions_); + else dialog_ = NULL; +} + +// Destructor +SPRingsToolPlugin::~SPRingsToolPlugin() +{ +} + +/* + * Instance Handling + */ + +// Return a copy of the plugin object +BasePluginInterface* SPRingsToolPlugin::makeCopy() const +{ + return new SPRingsToolPlugin; +} + +/* + * Definition + */ + +// Return type of plugin +PluginTypes::PluginType SPRingsToolPlugin::type() const +{ + return PluginTypes::ToolPlugin; +} + +// Return category of plugin +int SPRingsToolPlugin::category() const +{ + return PluginTypes::GeneralToolPlugin; +} + +// Name of plugin +QString SPRingsToolPlugin::name() const +{ + return QString("SP Rings Tool Plugin"); +} + +// Nickname of plugin +QString SPRingsToolPlugin::nickname() const +{ + return QString("springs"); +} + +// Return whether the plugin is enabled +bool SPRingsToolPlugin::enabled() const +{ + return true; +} + +// Description (long name) of plugin +QString SPRingsToolPlugin::description() const +{ + return QString("Calculates shortest-path ring statistics in amorphous networks (Phys. Rev. B 1991, 44, 4925)"); +} + +/* + * Tool Definition + */ + +// Return button label to use in GUI +QString SPRingsToolPlugin::buttonLabel() const +{ + return QString("SPRings"); +} + +// Return icon for button in GUI +QIcon SPRingsToolPlugin::buttonIcon() const +{ + return QIcon(":/springstool_icons/icon.svg"); +} + +// Return group name for tool (used to group similar tools together) +QString SPRingsToolPlugin::groupName() const +{ + return QString("Glasses"); +} + +// Return whether the tool is enabled (appears in the GUI) +bool SPRingsToolPlugin::isEnabled() const +{ + return true; +} + +// Return whether the tool has a dialog +bool SPRingsToolPlugin::hasDialog() const +{ + return true; +} + +// Show the dialog for the tool +bool SPRingsToolPlugin::showDialog() +{ + // Check if a dialog actually exists + if (dialog_ == NULL) + { + Messenger::error("No dialog is associated to the tool '%s'\n", qPrintable(name())); + return false; + } + + // Cast the dialog_ pointer into our custom class + SPRingsToolDialog* testToolDialog = (SPRingsToolDialog*) dialog_; + if (!testToolDialog) + { + Messenger::error("Error casting tool dialog into custom class for the tool '%s'\n", qPrintable(name())); + return false; + } + testToolDialog->applyPluginOptions(); + testToolDialog->exec(); + + return true; +} + +// Run the tool with the current settings +bool SPRingsToolPlugin::runTool() +{ + // Get the target models + RefList targets; + if (pluginOptions_.value("applyToAll") == "true") targets = allModels(); + else targets.add(currentModelOrFrame()); + + bool links = pluginOptions_.value("links") == "true"; + int linkEl = ElementMap::find(pluginOptions_.value("linkElement")); + int el = ElementMap::find(pluginOptions_.value("element")); + int maxRingSize = pluginOptions_.value("maxRingSize").toInt(); + double maxDistance = pluginOptions_.value("maxDistance").toDouble(); + bool debug = pluginOptions_.value("debug") == "true"; + + // Grab and cast the dialog_ pointer into a SPRingsToolDialog so we can access the TPlotWidget + SPRingsToolDialog* springsToolDialog = (SPRingsToolDialog*) dialog_; + + // Loop over targets + for (RefListItem* ri = targets.first(); ri != NULL; ri = ri->next) + { + Model* sourceModel = ri->item; + if (!sourceModel) continue; + + // Select all atoms of the type 'el' and 'linkEl' (if links are enabled) and copy to a working model + sourceModel->selectNone(true); + sourceModel->selectElement(el, true); + if (links) sourceModel->selectElement(linkEl, true); + Clipboard clip; + clip.copyMarked(sourceModel); + Model workingModel; + workingModel.cell().copy(&sourceModel->cell()); + clip.pasteToModel(&workingModel, false); + + // Now have a model with the el and, possible, linkEl elements in it. + // Do the linking of elements first + if (links) + { + for (Atom* i = workingModel.atoms(); i != NULL; i = i->next) + { + if (i->element() != linkEl) continue; + + // Double loop over bonds + for (RefListItem* ri = i->bonds(); ri != NULL; ri = ri->next) + { + Atom* j = ri->item->partner(i); + if (j->element() != el) continue; + + for (RefListItem* rj = ri->next; rj != NULL; rj = rj->next) + { + Atom* k = rj->item->partner(i); + if (k->element() != el) continue; + + // Create new bond between atoms j and k, since they are bridged by i + workingModel.bondAtoms(j, k, Bond::Single); + } + } + } + if (debug) Messenger::print("Number of bonds in model after linking atoms = %i\n", workingModel.nBonds()); + + // Finally, select and delete all linkEl + workingModel.selectNone(); + workingModel.selectElement(linkEl); + workingModel.selectionDelete(); + } + + /* + * Algorithm as suggested in Phys. Rev. B 1991, 44, 4925, section VI + * 1) Select an arbitrary vertex (atom) z + * 2) Generate each ring containing z, of max length m, and test if it is an SP ring + * 3) Delete z + * 4) Repeat 1) - 3) until no vertices remain. + * + * Since 2) is the most demanding step, here we will use a spherical distance cutoff in order to select only the atoms likely to be involved in the springs we are interested in. + * By doing this we limit the number of atoms we're dealing with, can form a full Pattern/Connectivity Matrix, and use the unimodal labelling property to check for SP springs. + */ + + int nOk, ringSize, diameter, scope; + bool odd; + QString ringAtomInfo; + + // OK, here we go + Model tempModel; + tempModel.cell().copy(&workingModel.cell()); + PlotData spSPRings(sourceModel->name()); + spSPRings.x().resize(maxRingSize); + spSPRings.y().resize(maxRingSize); + for (int n = 0; nnext) + { +// // 'Index' will contain the distance connectivity we currently expect from the atom in the ring +// int n = 1, index = 1; +// QString s, t; +// if (debug) s.sprintf("%2i ", ring->nAtoms()); +// for (RefListItem* ri = ring->atoms()->next; ri != NULL; ri = ri->next, ++n) +// { +// // Check index +// if (index != pattern.connectivity(0, ri->item->id())) break; +// +// if (debug) s += QString::number(pattern.connectivity(0, ri->item->id())); +// if (debug) t += QString::number(index); +// +// // If not yet halfway, add one to index +// if (n < ring->nAtoms()/2) ++index; +// if ((n == ring->nAtoms()/2) && (ring->nAtoms()%2 == 0)) --index; +// else if (n > ring->nAtoms()/2) --index; +// } +// if (debug) Messenger::print("Checking ring %s (%s)\n", qPrintable(s), qPrintable(t)); + + // Grab some properties about the current ring + odd = ring->nAtoms()%2 != 0; + ringSize = ring->nAtoms(); + diameter = ringSize / 2; + scope = diameter + (odd ? 1 : 0); + + // Construct some debug output + if (debug) + { + ringAtomInfo.clear(); + for (RefListItem* ri = ring->atoms(); ri != NULL; ri = ri->next) + { + if (ri != ring->atoms()) ringAtomInfo += "-"; + ringAtomInfo += QString::number(ri->item->id() + 1); + } + Messenger::print(QString("Checking ring of size %1 with temporary atom indices %2").arg(ringSize).arg(ringAtomInfo)); + } + + // Loop over half the atoms in the ring (no need to check each pair twice) + RefListItem** ringItems = ring->atomArray(); + if (debug) Messenger::print(" -- Ring is %s, diameter is %i", odd ? "odd" : "even", diameter); + nOk = 0; + for (int n = 0; n < scope; ++n) + { + if (debug) Messenger::print(" Checking atom ids %i and %i, connectivity distance is %i", ringItems[n]->item->id()+1, ringItems[(n+diameter)%ringSize]->item->id()+1, pattern.connectivity(ringItems[n]->item->id(), ringItems[(n+diameter)%ringSize]->item->id())); + if (pattern.connectivity(ringItems[n]->item->id(), ringItems[(n+diameter)%ringSize]->item->id()) == diameter) ++nOk; + else break; + + if (odd) + { + if (debug) Messenger::print(" Checking atom ids %i and %i, connectivity distance is %i (odd)", ringItems[n]->item->id()+1, ringItems[(n+1+diameter)%ringSize]->item->id()+1, pattern.connectivity(ringItems[n]->item->id(), ringItems[(n+1+diameter)%ringSize]->item->id())); + if (pattern.connectivity(ringItems[n]->item->id(), ringItems[(n+1+diameter)%ringSize]->item->id()) == diameter) ++nOk; + else break; + } + } + + /* + * Check how many antipodal pairs we matched with the correct diameter. + * For an ring with an even number of atoms, nOk should be equal to the diameter. + * For an odd ring, nOk should be equal to diameter*2 (as the loop above is written) + */ + if (!odd) nOk *= 2; + if (nOk == (scope*2)) + { + spSPRings.y()[ringSize-1] += 1.0; + + if (debug) Messenger::print(" ACCEPTED as it is a SP ring."); + } + else if (debug) Messenger::print(" REJECTED."); + } + + + // Remove atom z from the working model + workingModel.deleteAtom(workingModel.atoms()); + } + + // Add our new data to the plot in the UI + springsToolDialog->ui.PlotWidget->addBarsData(spSPRings, true); + } + + // Rescale axes on plot widget + springsToolDialog->ui.PlotWidget->plot()->xAxis->rescale(); + springsToolDialog->ui.PlotWidget->plot()->yAxis->rescale(); + + // Update the display + emit(updateWidgets(0)); + + return true; +} + +/* + * QObject / Signals + */ + +// Return interface as QObject +QObject* SPRingsToolPlugin::object() +{ + return this; +} diff --git a/src/plugins/tool_rings/ringstool_icons.qrc b/src/plugins/tool_springs/springstool_icons.qrc similarity index 56% rename from src/plugins/tool_rings/ringstool_icons.qrc rename to src/plugins/tool_springs/springstool_icons.qrc index dd669eab7..fb0cd5ea7 100644 --- a/src/plugins/tool_rings/ringstool_icons.qrc +++ b/src/plugins/tool_springs/springstool_icons.qrc @@ -1,5 +1,5 @@ - + icon.svg diff --git a/src/plugins/tool_rings/ringstooldialog.h b/src/plugins/tool_springs/springstooldialog.h similarity index 83% rename from src/plugins/tool_rings/ringstooldialog.h rename to src/plugins/tool_springs/springstooldialog.h index 31b2be89e..63ada5340 100644 --- a/src/plugins/tool_rings/ringstooldialog.h +++ b/src/plugins/tool_springs/springstooldialog.h @@ -1,6 +1,6 @@ /* - *** Rings Tool Dialog - *** src/plugins/tool_rings/ringstooldialog.h + *** SPRings Tool Dialog + *** src/plugins/tool_springs/springstooldialog.h Copyright T. Youngs 2007-2017 This file is part of Aten. @@ -24,26 +24,26 @@ #include "base/kvmap.h" #include "plugins/interfaces/toolplugin.h" -#include "plugins/tool_rings/ui_ringstooldialog.h" +#include "plugins/tool_springs/ui_springstooldialog.h" ATEN_USING_NAMESPACE // Forward Declarations (Aten) /* None */ -// Rings Tool Dialog -class RingsToolDialog : public QDialog +// SPRings Tool Dialog +class SPRingsToolDialog : public QDialog { // All Qt declarations derived from QObject must include this macro Q_OBJECT public: // Constructor - RingsToolDialog(ToolPluginInterface& targetInterface, KVMap& pluginOptions); + SPRingsToolDialog(ToolPluginInterface& targetInterface, KVMap& pluginOptions); + // Main form declaration + Ui::SPRingsToolDialog ui; private: - // Main form declaration - Ui::RingsToolDialog ui; // Reference to the source plugin calling the dialog ToolPluginInterface& targetInterface_; // Reference to KVMap of plugin options stored in plugin diff --git a/src/plugins/tool_rings/ringstooldialog.ui b/src/plugins/tool_springs/springstooldialog.ui similarity index 90% rename from src/plugins/tool_rings/ringstooldialog.ui rename to src/plugins/tool_springs/springstooldialog.ui index fa4b9550d..98d0768c0 100644 --- a/src/plugins/tool_rings/ringstooldialog.ui +++ b/src/plugins/tool_springs/springstooldialog.ui @@ -1,7 +1,7 @@ - RingsToolDialog - + SPRingsToolDialog + 0 @@ -16,11 +16,11 @@ - SP Rings Tool + SP SPRings Tool - - :/ringstool_icons/icon.svg:/ringstool_icons/icon.svg + + :/springstool_icons/icon.svg:/springstool_icons/icon.svg @@ -87,7 +87,7 @@ - Element comprising rings + Element comprising springs @@ -124,7 +124,7 @@ - + @@ -173,6 +173,9 @@ + + + @@ -180,6 +183,9 @@ + + + @@ -187,12 +193,6 @@ - - - - - - @@ -200,10 +200,17 @@ + + + + Debug output + + + - + 0 @@ -261,14 +268,14 @@ - QCustomPlot + TPlotWidget QWidget -
gui/qcustomplot/qcustomplot.hui
+
gui/qcustomplot/tplotwidget.hui
1 - + diff --git a/src/plugins/tool_rings/ringstooldialog_funcs.cpp b/src/plugins/tool_springs/springstooldialog_funcs.cpp similarity index 66% rename from src/plugins/tool_rings/ringstooldialog_funcs.cpp rename to src/plugins/tool_springs/springstooldialog_funcs.cpp index 0f7bfb363..48e5efef2 100644 --- a/src/plugins/tool_rings/ringstooldialog_funcs.cpp +++ b/src/plugins/tool_springs/springstooldialog_funcs.cpp @@ -1,6 +1,6 @@ /* - *** Rings Tool Dialog Functions - *** src/gui/tool_rings/ringstooldialog_funcs.cpp + *** SPRings Tool Dialog Functions + *** src/gui/tool_springs/springstooldialog_funcs.cpp Copyright T. Youngs 2007-2017 This file is part of Aten. @@ -19,29 +19,37 @@ along with Aten. If not, see . */ -#include "plugins/tool_rings/ringstooldialog.h" +#include "plugins/tool_springs/springstooldialog.h" +#include "gui/qcustomplot/qcustomplot.hui" // Constructor -RingsToolDialog::RingsToolDialog(ToolPluginInterface& targetInterface, KVMap& pluginOptions) : QDialog(NULL), targetInterface_(targetInterface), pluginOptions_(pluginOptions) +SPRingsToolDialog::SPRingsToolDialog(ToolPluginInterface& targetInterface, KVMap& pluginOptions) : QDialog(NULL), targetInterface_(targetInterface), pluginOptions_(pluginOptions) { ui.setupUi(this); // Initialise the icon resource - Q_INIT_RESOURCE(ringstool_icons); + Q_INIT_RESOURCE(springstool_icons); + + // Set up plot + QCustomPlot* customPlot = ui.PlotWidget->plot(); + customPlot->xAxis->setLabel("Ring Size"); + customPlot->yAxis->setLabel("Frequency"); + customPlot->xAxis->setRange(1, 10); + customPlot->yAxis->setRange(0, 100); } /* * Widget Functions */ -void RingsToolDialog::on_CloseButton_clicked(bool checked) +void SPRingsToolDialog::on_CloseButton_clicked(bool checked) { // Close the dialog, storing UI options before we close setPluginOptions(); accept(); } -void RingsToolDialog::on_RunButton_clicked(bool checked) +void SPRingsToolDialog::on_RunButton_clicked(bool checked) { // Set options before we call the run method setPluginOptions(); @@ -50,7 +58,7 @@ void RingsToolDialog::on_RunButton_clicked(bool checked) } // Apply plugin options to UI controls -void RingsToolDialog::applyPluginOptions() +void SPRingsToolDialog::applyPluginOptions() { ui.LinkElementEdit->setText(pluginOptions_.value("linkElement")); ui.ElementEdit->setText(pluginOptions_.value("element")); @@ -58,10 +66,11 @@ void RingsToolDialog::applyPluginOptions() ui.CalculateForAllCheck->setChecked(pluginOptions_.value("calculateForAll") == "true"); ui.MaxRingSizeSpin->setValue(pluginOptions_.value("maxRingSize").toInt()); ui.MaxDistanceSpin->setValue(pluginOptions_.value("maxDistance").toDouble()); + ui.DebugCheck->setChecked(pluginOptions_.value("debug") == "true"); } // Set plugin options from UI controls -void RingsToolDialog::setPluginOptions() +void SPRingsToolDialog::setPluginOptions() { pluginOptions_.add("element", ui.ElementEdit->text()); pluginOptions_.add("linkElement", ui.LinkElementEdit->text()); @@ -69,4 +78,5 @@ void RingsToolDialog::setPluginOptions() pluginOptions_.add("calculateForAll", ui.CalculateForAllCheck->isChecked() ? "true" : "false"); pluginOptions_.add("maxRingSize", QString::number(ui.MaxRingSizeSpin->value())); pluginOptions_.add("maxDistance", QString::number(ui.MaxDistanceSpin->value())); + pluginOptions_.add("debug", ui.DebugCheck->isChecked() ? "true" : "false"); } diff --git a/src/plugins/tool_test/testtool.hui b/src/plugins/tool_test/testtool.hui index 450eb4237..247294e83 100644 --- a/src/plugins/tool_test/testtool.hui +++ b/src/plugins/tool_test/testtool.hui @@ -85,7 +85,7 @@ class TestToolPlugin : public QObject, public ToolPluginInterface // Return whether the tool has a dialog bool hasDialog() const; // Show the dialog for the tool - void showDialog(); + bool showDialog(); // Run the tool with the current settings bool runTool(); diff --git a/src/plugins/tool_test/testtool_funcs.cpp b/src/plugins/tool_test/testtool_funcs.cpp index e679719f6..49ba044d3 100644 --- a/src/plugins/tool_test/testtool_funcs.cpp +++ b/src/plugins/tool_test/testtool_funcs.cpp @@ -126,13 +126,13 @@ bool TestToolPlugin::hasDialog() const } // Show the dialog for the tool -void TestToolPlugin::showDialog() +bool TestToolPlugin::showDialog() { // Check if a dialog actually exists if (dialog_ == NULL) { Messenger::error("No dialog is associated to the tool '%s'\n", qPrintable(name())); - return; + return false; } // Cast the dialog_ pointer into our custom class @@ -140,6 +140,7 @@ void TestToolPlugin::showDialog() if (!testToolDialog) { Messenger::error("Error casting tool dialog into custom class for the tool '%s'\n", qPrintable(name())); + return false; } testToolDialog->applyPluginOptions(); testToolDialog->exec(); diff --git a/src/templates/reflist.h b/src/templates/reflist.h index 185a989bf..d7c53b87a 100644 --- a/src/templates/reflist.h +++ b/src/templates/reflist.h @@ -151,7 +151,7 @@ template class RefList // Swap the two items specified void swap(T* item1, T* item2); // Return array of items - RefListItem* *array(); + RefListItem** array(); }; /*!