add parser that collects info about possible variables to be set from the command line

tools/lammps-gui/CMakeLists.txt

@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.16)
 
-project(lammps-gui VERSION 1.1.6 LANGUAGES CXX)
+project(lammps-gui VERSION 1.1.7 LANGUAGES CXX)
 
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)

tools/lammps-gui/TODO.md

@@ -11,7 +11,6 @@ LAMMPS-GUI TODO list:
 - need to handle "label" and "jump" commands from within ?
 - switch processing of input to line based commands or?
 - switch input file editor to read-only while loop is running
-- add Variables menu entry where command line variables can be set
 - embed all icons/graphics
 
 # Long term ideas

tools/lammps-gui/lammpsgui.cpp

@@ -303,6 +303,60 @@ void LammpsGui::update_recents(const QString &filename)
     }
 }
 
+void LammpsGui::update_variables()
+{
+    const auto doc = ui->textEdit->toPlainText().split('\n');
+    QStringList known;
+    QRegularExpression indexvar("^\\s*variable\\s+(\\w+)\\s+index\\s+(.*)");
+    QRegularExpression anyvar("^\\s*variable\\s+(\\w+)\\s+(\\w+)\\s+(.*)");
+    QRegularExpression usevar("(\\$(\\w)|\\${(\\w+)})");
+    QRegularExpression refvar("v_(\\w+)");
+
+    // forget previously listed variables
+    variables.clear();
+
+    for (const auto &line : doc) {
+
+        // first find variable definitions.
+        // index variables are special since they can be overridden from the command line
+        auto index = indexvar.match(line);
+        auto any   = anyvar.match(line);
+
+        if (index.hasMatch()) {
+            if (index.lastCapturedIndex() >= 2) {
+                auto name = index.captured(1);
+                if (!known.contains(name)) {
+                    variables.append(qMakePair(name, index.captured(2)));
+                    known.append(name);
+                }
+            }
+        } else if (any.hasMatch()) {
+            if (any.lastCapturedIndex() >= 3) {
+                auto name = any.captured(1);
+                if (!known.contains(name)) known.append(name);
+            }
+        }
+
+        // now split line into words and search for use of undefined variables
+        auto words = line.split(' ');
+        for (const auto &word : words) {
+            auto use = usevar.match(word);
+            auto ref = refvar.match(word);
+            if (use.hasMatch()) {
+                auto name = use.captured(use.lastCapturedIndex());
+                if (!known.contains(name)) {
+                    known.append(name);
+                    variables.append(qMakePair(name, QString()));
+                }
+            }
+            if (ref.hasMatch()) {
+                auto name = ref.captured(use.lastCapturedIndex());
+                if (!known.contains(name)) known.append(name);
+            }
+        }
+    }
+}
+
 // open file and switch CWD to path of file
 void LammpsGui::open_file(const QString &fileName)
 {
@@ -351,6 +405,8 @@ void LammpsGui::open_file(const QString &fileName)
     ui->textEdit->document()->setModified(false);
     file.close();
     dirstatus->setText(QString(" Directory: ") + current_dir);
+
+    update_variables();
 }
 
 void LammpsGui::write_file(const QString &fileName)

tools/lammps-gui/lammpsgui.h

@@ -17,6 +17,7 @@
 #include <QMainWindow>
 
 #include <QList>
+#include <QPair>
 #include <QString>
 #include <vector>
 
@@ -57,6 +58,7 @@ protected:
     void open_file(const QString &filename);
     void write_file(const QString &filename);
     void update_recents(const QString &filename = "");
+    void update_variables();
     void start_lammps();
     void run_done();
 
@@ -105,6 +107,7 @@ private:
     QString current_file;
     QString current_dir;
     QList<QString> recent;
+    QList<QPair<QString, QString>> variables;
 
     LammpsWrapper lammps;
     std::string plugin_path;

tools/lammps-gui/lammpsgui.ui

@@ -70,6 +70,8 @@
     <addaction name="actionRun_Buffer"/>
     <addaction name="actionStop_LAMMPS"/>
     <addaction name="separator"/>
+    <addaction name="actionSet_Variables"/>
+    <addaction name="separator"/>
     <addaction name="actionImage"/>
    </widget>
    <widget class="QMenu" name="menuAbout">
@@ -296,10 +298,10 @@
      <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
-    <string>&amp;View Snapshot</string>
+    <string>View &amp;Image</string>
    </property>
    <property name="toolTip">
-    <string>View Snapshot of current LAMMPS state</string>
+    <string>View Snapshot image of current LAMMPS state</string>
    </property>
    <property name="shortcut">
     <string>Ctrl+I</string>
@@ -407,12 +409,21 @@
   </action>
   <action name="actionView_Image_Window">
    <property name="icon">
-    <iconset theme="emblem-photos"/>
+    <iconset theme="emblem-photos">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Image Window</string>
    </property>
   </action>
+  <action name="actionSet_Variables">
+   <property name="icon">
+    <iconset theme="preferences-desktop-personal"/>
+   </property>
+   <property name="text">
+    <string>Set &amp;Variables</string>
+   </property>
+  </action>
  </widget>
  <customwidgets>
   <customwidget>