molovol · BSVogler · Jan 10, 2025 · Jan 10, 2025 · Jan 10, 2025 · Jan 10, 2025
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -31,9 +31,11 @@ if(MOLOVOL_OSX_FAT_FILE)
 endif()
 
 # wxWidgets
-set(wxWidgets_USE_STATIC=ON)
-find_package(wxWidgets REQUIRED core base OPTIONAL_COMPONENTS net)
-include(${wxWidgets_USE_FILE})
+if(MOLOVOL_BUILD_GUI)
+  set(wxWidgets_USE_STATIC=ON)
+  find_package(wxWidgets REQUIRED core base OPTIONAL_COMPONENTS net)
+  include(${wxWidgets_USE_FILE})
+endif()
 
 #find_package(OpenMP)
 
@@ -76,7 +78,9 @@ add_executable(${EXE_NAME} ${SOURCES} ${OSX_RESOURCE_FILES})
 # XCode, app bundle and libtiff
 include(MacSpecific)
 
-target_link_libraries(${EXE_NAME} ${wxWidgets_LIBRARIES})
+if(MOLOVOL_BUILD_GUI)
+  target_link_libraries(${EXE_NAME} ${wxWidgets_LIBRARIES})
+endif()
   # Add custom flag
 if(MOLOVOL_ABS_RESOURCE_PATH)
   target_compile_definitions(${EXE_NAME} PUBLIC -DABS_PATH)

diff --git a/cmake/DebInstall.cmake b/cmake/DebInstall.cmake
@@ -1,10 +1,8 @@
-
 include(GNUInstallDirs)
 
-# Compress changelog
+# Compress changelog and man pages (needed for both GUI and non-GUI)
 set(DEB_CHANGELOG_COMPRESSED "${CMAKE_CURRENT_BINARY_DIR}/changelog.gz")
 set(DEB_MAN_COMPRESSED "${CMAKE_CURRENT_BINARY_DIR}/molovol.1.gz")
-set(HICOLOR_DIR "${CMAKE_CURRENT_BINARY_DIR}/hicolor")
 
 add_custom_command(
   OUTPUT ${DEB_CHANGELOG_COMPRESSED} ${DEB_MAN_COMPRESSED}
@@ -15,39 +13,46 @@ add_custom_command(
   COMMENT "Compressing changelog and manual file"
 )
 
-add_custom_command(
-  OUTPUT ${HICOLOR_DIR}
-  COMMAND bash ${DEB_RES_DIR}/shell/resize_icon ${DEB_ICON} ./
-  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-  DEPENDS ${DEB_ICON}
-  COMMENT "Resizing icon to supported sizes"
-)
-
 add_custom_target(compress ALL DEPENDS ${DEB_CHANGELOG_COMPRESSED} ${DEB_MAN_COMPRESSED})
 
-add_custom_target(resize_icon ALL DEPENDS ${HICOLOR_DIR})
-
-# 
-execute_process(COMMAND dpkg --print-architecture COMMAND tr -d '\n' OUTPUT_VARIABLE LINUX_ARCHITECTURE)
+if(MOLOVOL_BUILD_GUI)
+  # GUI-specific icon processing
+  set(HICOLOR_DIR "${CMAKE_CURRENT_BINARY_DIR}/hicolor")
+
+  add_custom_command(
+    OUTPUT ${HICOLOR_DIR}
+    COMMAND bash ${DEB_RES_DIR}/shell/resize_icon ${DEB_ICON} ./
+    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+    DEPENDS ${DEB_ICON}
+    COMMENT "Resizing icon to supported sizes"
+  )
+
+  add_custom_target(resize_icon ALL DEPENDS ${HICOLOR_DIR})
+endif()
 
 # Set directory permissions to 0755
-# Must come before install commands
 set(
   CPACK_INSTALL_DEFAULT_DIRECTORY_PERMISSIONS
   OWNER_READ OWNER_WRITE OWNER_EXECUTE
   GROUP_READ GROUP_EXECUTE
   WORLD_READ WORLD_EXECUTE
 )
 
-# Install commands so that these files get added to the deb file
+# Install commands for both GUI and non-GUI
 install(TARGETS ${EXE_NAME} RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
 install(FILES ${ELEM_FILE} ${SPACEGROUP_FILE} 
   DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/${EXE_NAME})
 install(FILES ${DEB_COPYRIGHT_FILE} ${DEB_CHANGELOG_COMPRESSED} 
   DESTINATION ${CMAKE_INSTALL_DATADIR}/doc/${EXE_NAME})
-install(FILES ${DEB_DESKTOP_FILE} 
-  DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications)
-install(FILES ${DEB_MAN_COMPRESSED} DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)
-install(FILES ${DEB_ICON} DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/pixmaps)
-install(DIRECTORY ${HICOLOR_DIR} DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/icons)
-
+install(FILES ${DEB_MAN_COMPRESSED} 
+  DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)
+
+# GUI-specific install commands
+if(MOLOVOL_BUILD_GUI)
+  install(FILES ${DEB_DESKTOP_FILE} 
+    DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications)
+  install(FILES ${DEB_ICON} 
+    DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/pixmaps)
+  install(DIRECTORY ${HICOLOR_DIR} 
+    DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/icons)
+endif()
diff --git a/cmake/MacSpecific.cmake b/cmake/MacSpecific.cmake
@@ -1,19 +1,20 @@
+if(MOLOVOL_BUILD_GUI)
+  # XCode compatibility
+  set_target_properties(${EXE_NAME} PROPERTIES
+    XCODE_GENERATE_SCHEME TRUE
+    XCODE_SCHEME_WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+  )
 
-# XCode compatibility
-set_target_properties(${EXE_NAME} PROPERTIES
-  XCODE_GENERATE_SCHEME TRUE
-  XCODE_SCHEME_WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-)
+  # macOS Bundle
+  set_target_properties(${EXE_NAME} PROPERTIES
+    MACOSX_BUNDLE_BUNDLE_NAME ${PROJECT_NAME}
+    MACOSX_BUNDLE_EXECUTABLE_NAME ${PROJECT_NAME}
+    MACOSX_BUNDLE_BUNDLE_VERSION ${CMAKE_PROJECT_VERSION}
+    MACOSX_BUNDLE_ICON_FILE icon
+  )
 
-# macOS Bundle
-set_target_properties(${EXE_NAME} PROPERTIES
-  MACOSX_BUNDLE_BUNDLE_NAME ${PROJECT_NAME}
-  MACOSX_BUNDLE_EXECUTABLE_NAME ${PROJECT_NAME}
-  MACOSX_BUNDLE_BUNDLE_VERSION ${CMAKE_PROJECT_VERSION}
-  MACOSX_BUNDLE_ICON_FILE icon
-)
-
-# Library shenanigans
-if(APPLE)
-  string(REPLACE "-ltiff" "/usr/local/opt/libtiff/lib/libtiff.a" wxWidgets_LIBRARIES "${wxWidgets_LIBRARIES}")
-endif()
+  # Library shenanigans for wxWidgets
+  if(APPLE)
+    string(REPLACE "-ltiff" "/usr/local/opt/libtiff/lib/libtiff.a" wxWidgets_LIBRARIES "${wxWidgets_LIBRARIES}")
+  endif()
+endif()
diff --git a/cmake/Options.cmake b/cmake/Options.cmake
@@ -20,3 +20,9 @@ if (CMAKE_MACOSX_BUNDLE AND NOT MOLOVOL_ABS_RESOURCE_PATH)
   message(WARNING "The executable inside a macOS application bundle is always compiled with MOLOVOL_ABS_RESOURCE_PATH enabled")
   set(MOLOVOL_ABS_RESOURCE_PATH TRUE)
 endif()
+
+option(
+  MOLOVOL_BUILD_GUI
+  "Build MoloVol with GUI support (requires wxWidgets)" 
+  ON
+)
diff --git a/cmake/Resources.cmake b/cmake/Resources.cmake
@@ -1,26 +1,35 @@
 # RESOURCE FILES
-# Universal resource files
+# Universal resource files (needed for both GUI and non-GUI)
 set(ELEM_FILE "${CMAKE_CURRENT_SOURCE_DIR}/inputfile/elements.txt")
 set(SPACEGROUP_FILE "${CMAKE_CURRENT_SOURCE_DIR}/inputfile/space_groups.txt")
 set(LICENSE_FILE "${CMAKE_CURRENT_SOURCE_DIR}/LICENSE")
 set(README_FILE "${CMAKE_CURRENT_SOURCE_DIR}/README.md")
 
-# Resource files for macOS Bundle
-set(OSX_RES_DIR "${CMAKE_CURRENT_SOURCE_DIR}/res/macOS")
-set(OSX_ICON_FILE "${OSX_RES_DIR}/icon.icns")
-set(OSX_LICENSE_RTF "${OSX_RES_DIR}/LICENSE.rtf")
-set(OSX_DMG_BACKGROUND "${OSX_RES_DIR}/background.png")
-set(OSX_DMG_DSSTORE "${OSX_RES_DIR}/DS_Store/.DS_Store")
-set_source_files_properties(${OSX_ICON_FILE} PROPERTIES MACOSX_PACKAGE_LOCATION "Resources")
-set_source_files_properties(${ELEM_FILE} PROPERTIES MACOSX_PACKAGE_LOCATION "Resources")
-set_source_files_properties(${SPACEGROUP_FILE} PROPERTIES MACOSX_PACKAGE_LOCATION "Resources")
-set(OSX_RESOURCE_FILES ${OSX_ICON_FILE} ${ELEM_FILE} ${SPACEGROUP_FILE})
+if(MOLOVOL_BUILD_GUI)
+  # Resource files for macOS Bundle (GUI only)
+  set(OSX_RES_DIR "${CMAKE_CURRENT_SOURCE_DIR}/res/macOS")
+  set(OSX_ICON_FILE "${OSX_RES_DIR}/icon.icns")
+  set(OSX_LICENSE_RTF "${OSX_RES_DIR}/LICENSE.rtf")
+  set(OSX_DMG_BACKGROUND "${OSX_RES_DIR}/background.png")
+  set(OSX_DMG_DSSTORE "${OSX_RES_DIR}/DS_Store/.DS_Store")
+
+  if(APPLE)
+    set_source_files_properties(${OSX_ICON_FILE} PROPERTIES MACOSX_PACKAGE_LOCATION "Resources")
+    set_source_files_properties(${ELEM_FILE} PROPERTIES MACOSX_PACKAGE_LOCATION "Resources")
+    set_source_files_properties(${SPACEGROUP_FILE} PROPERTIES MACOSX_PACKAGE_LOCATION "Resources")
+    set(OSX_RESOURCE_FILES ${OSX_ICON_FILE} ${ELEM_FILE} ${SPACEGROUP_FILE})
+  endif()
 
-# Resource files for Debian package
-set(DEB_RES_DIR "${CMAKE_CURRENT_SOURCE_DIR}/res/linux")
-set(DEB_COPYRIGHT_FILE "${DEB_RES_DIR}/copyright")
-set(DEB_CHANGELOG_FILE "${DEB_RES_DIR}/changelog")
-file(STRINGS ${DEB_RES_DIR}/MoloVol.desktop DEB_DESKTOP_FILE)
-set(DEB_DESKTOP_FILE ${DEB_RES_DIR}/MoloVol.desktop)
-set(DEB_MAN_FILE ${DEB_RES_DIR}/molovol.1)
-set(DEB_ICON ${DEB_RES_DIR}/molovol.png)
+  # GUI-specific Debian package resources
+  set(DEB_RES_DIR "${CMAKE_CURRENT_SOURCE_DIR}/res/linux")
+  set(DEB_DESKTOP_FILE ${DEB_RES_DIR}/MoloVol.desktop)
+  set(DEB_ICON ${DEB_RES_DIR}/molovol.png)
+endif()
+
+# Debian package resources needed for both GUI and non-GUI
+if(UNIX AND NOT APPLE)
+  set(DEB_RES_DIR "${CMAKE_CURRENT_SOURCE_DIR}/res/linux")
+  set(DEB_COPYRIGHT_FILE "${DEB_RES_DIR}/copyright")
+  set(DEB_CHANGELOG_FILE "${DEB_RES_DIR}/changelog")
+  set(DEB_MAN_FILE "${DEB_RES_DIR}/molovol.1")
+endif()
diff --git a/cmake/Sources.cmake b/cmake/Sources.cmake
@@ -1,16 +1,9 @@
-
-# List of source files
-set(SOURCES
+# Base sources (non-GUI)
+set(BASE_SOURCES
   src/atom.cpp
   src/atomtree.cpp
-  src/base_guicontrol.cpp
   src/base_cmdline.cpp
-  src/base_constr.cpp
-  src/base_event.cpp
-  src/base_guicontrol.cpp
-  src/base_init.cpp
   src/cavity.cpp
-  src/controller.cpp
   src/crystallographer.cpp
   src/griddata.cpp
   src/importmanager.cpp
@@ -22,4 +15,24 @@ set(SOURCES
   src/special_chars.cpp
   src/vector.cpp
   src/voxel.cpp
+  src/controller.cpp
+)
+
+# GUI-specific sources
+set(GUI_SOURCES
+  src/base_guicontrol.cpp
+  src/base_constr.cpp
+  src/base_event.cpp
+  src/base_init.cpp
 )
+
+set(CLI_SOURCES
+    src/base_cmdline.cpp
+)
+
+if(MOLOVOL_BUILD_GUI)
+    set(SOURCES ${BASE_SOURCES} ${GUI_SOURCES})
+else()
+    set(SOURCES ${BASE_SOURCES} ${CLI_SOURCES})
+endif()
+
diff --git a/container/Dockerfile b/container/Dockerfile
@@ -1,11 +1,11 @@
 # builds molovol and installs the webapp
-FROM bsvogler/wxwidgets
-# hack to create a headless x server, cmake for building
-RUN apt update && apt upgrade -y
-RUN apt-get install xvfb cmake -y
-# does not work when set in dockerfile?
-ENV DISPLAY=:1.0
-
+FROM alpine:latest
+RUN apk add --no-cache \
+    cmake \
+    make \
+    gcc \
+    g++ \
+    musl-dev
 # compile molovol, for some reason some less important files like the readme are needed for cmake
 WORKDIR /build
 COPY cmake/ cmake/
@@ -16,24 +16,26 @@ COPY include/ include/
 COPY LICENSE ./
 COPY README.md ./
 COPY inputfile/ inputfile/
-RUN cmake . -DCMAKE_BUILD_TYPE=RELEASE -DMOLOVOL_ABS_RESOURCE_PATH=ON && make
+RUN cmake . -DCMAKE_BUILD_TYPE=RELEASE -DMOLOVOL_ABS_RESOURCE_PATH=ON -DMOLOVOL_BUILD_GUI=OFF && make
+RUN apk add --no-cache \
+    file \
+    dpkg
 RUN cpack -G DEB && dpkg -i MoloVol_*.deb
 WORKDIR /
 
 # add flask webserver
-#RUN apt install software-properties-common -y
-RUN apt install python3.11 curl -y && apt-get clean && rm -rf /var/lib/apt/lists/*
+RUN apk add --no-cache python3 py3-pip curl
+
 # install poetry
-RUN curl -sSL https://install.python-poetry.org | POETRY_HOME=/usr/local/ python3 - --version 1.6.1
+RUN curl -sSL https://install.python-poetry.org | POETRY_HOME=/usr/local/ python3 - --version 1.8.1
 RUN poetry config virtualenvs.create false
 RUN poetry config virtualenvs.options.system-site-packages true
-ENV PYTHONPATH=$PYTHONPATH:/usr/local/lib/python3.12/site-packages/
+
 # install dependencies
 COPY webserver/ ./
 RUN poetry install --no-root --only main
+
 WORKDIR /
 
-COPY launch_headless.sh /launch_headless.sh
-RUN chmod +x launch_headless.sh
 ENV FLASK_APP=/webserver/app.py
-CMD [ "python3", "-m" , "flask", "run", "--host=0.0.0.0"]
+CMD [ "python3", "-m" , "flask", "run", "--host=0.0.0.0"]
diff --git a/container/alpine_wip.Dockerfile b/container/alpine_wip.Dockerfile
diff --git a/container/headless.Dockerfile b/container/headless.Dockerfile