build: Generate VMD dependency file automatically

Author: giacomofiorin

.github/workflows/backend-template.yml

@@ -121,9 +121,6 @@ jobs:
           ref: 'master'
           path: 'devel-tools/packages'
 
-      - name: Test build recipes
-        run: bash devel-tools/check_build_recipes
-
       - name: Build and test standalone library
         run: cmake -P devel-tools/build_test_library.cmake
 

.github/workflows/test-library.yml

@@ -39,9 +39,6 @@ jobs:
       #   run: |
       #     sudo apt -y install ccache
 
-      - name: Test build recipes
-        run: bash devel-tools/check_build_recipes
-
       - name: Convert BibTeX references to code
         shell: bash
         working-directory: doc

devel-tools/check_build_recipes

@@ -1,9 +1,11 @@
 #!/bin/bash
 
+set -e
+
 # Generate a file suitable for inclusion by the NAMD Makefile
 
 if [ -f "${2}" ] ; then
-    echo "Usage: ${0} <sources_var_name> <sources_path> <objs_var_name> <obj_path> [... source files ...]" >& 1
+    echo "Usage: ${0} <sources_var_name> <sources_path> <objs_var_name> <obj_path> [... source files ...]" >& 2
     exit 1
 fi
 

devel-tools/generate-namd-makefile.sh

@@ -0,0 +1,87 @@
+#!/bin/bash
+
+set -e
+
+# Generate the file colvars_files.pl used by VMD (i.e. a poor person's version of a dependency file)
+
+if [ ! -f "${1}" ] ; then
+    echo "Usage: ${0} [... source files ...] [... header files ...]" >& 2
+    exit 1
+fi
+
+all_files=("${@}")
+
+
+canonize_filename() {
+    local file=$1
+    if [ "${file%.cpp}" != "${file}" ] ; then
+        basename "${file%.cpp}.C"
+    else
+        basename "${file}"
+    fi
+}
+
+source_files=()
+header_files=()
+cuda_files=()
+for file in "${all_files[@]}" ; do
+    if [ "${file%.cpp}" != "${file}" ] ; then
+        source_files+=($(canonize_filename "${file}"))
+    elif [ "${file%.C}" != "${file}" ] ; then
+        source_files+=($(canonize_filename "${file}"))
+    elif [ "${file%.h}" != "${file}" ] ; then
+        header_files+=($(canonize_filename "${file}"))
+    elif [ "${file%.cu}" != "${file}" ] ; then
+        echo "Error: building of Colvars CUDA files with VMD is not supported yet" >&2
+        # cuda_files+=($(canonize_filename "${file}"))
+    else
+        echo "Error: file ${file} has an unsupported extension" >&2
+        exit 1
+    fi
+done
+
+cat <<EOF
+# List of files for the Colvars module
+
+our ( \$colvars_defines );
+
+our ( @colvars_cc );
+our ( @colvars_cu );
+our ( @colvars_ccpp );
+our ( @colvars_h );
+
+\$colvars_defines = " -DVMDCOLVARS";
+
+@colvars_cc = ();
+EOF
+
+
+print_list() {
+    local var_name=$1
+    shift
+    local -a files=($(echo "${@}" | tr ' ' '\n' | sort | xargs))
+    echo "@${var_name} = ("
+    for file in "${files[@]:0:${#files[@]}-1}" ; do
+        echo "    '${file}',"
+    done
+    echo "    '${files[${#files[@]}-1]}'"
+    echo "    );"
+}
+
+if [ -n "${cuda_files}" ] ; then
+    print_list "colvars_cu" "${cuda_files[@]}"
+else
+    echo "@colvars_cu = ();"
+fi
+
+if [ -n "${source_files}" ] ; then
+    print_list "colvars_ccpp" "${source_files[@]}"
+else
+    echo "@colvars_ccpp = ();"
+fi
+
+if [ -n "${header_files}" ] ; then
+    print_list "colvars_h" "${header_files[@]}"
+else
+    echo "@colvars_h = ();"
+fi

devel-tools/generate-vmd-makefile.sh

@@ -494,7 +494,12 @@ then
     condcopy "${src}" "${target}/src/${tgt}"
   done
 
-  condcopy "${source}/vmd/src/colvars_files.pl" "${target}/src/colvars_files.pl"
+  bash "${source}/devel-tools/generate-vmd-makefile.sh" \
+       "${source}/src/"*.cpp \
+       "${source}/src/"*.h \
+       "${source}/vmd/src/"*.C \
+       "${source}/vmd/src/"*.h \
+       > "${target}/src/colvars_files.pl"
 
   echo ' done.'