Automatically generate NAMD makefile

devel-tools/check_build_recipes

@@ -16,10 +16,6 @@ for f in src/colvar*.cpp src/colvar*.h ; do
         if ! grep -q "obj/${prefix}.o" namd/colvars/Make.depends ; then
             echo "Warning: obj/${prefix}.o missing from namd/colvars/Make.depends" >&2
         fi
-        if ! grep -q "\$(DSTDIR)/${prefix}.o" namd/colvars/src/Makefile.namd ; then
-            echo "Error: ${prefix}.o entry missing from namd/colvars/src/Makefile.namd" >&2
-            retcode=1
-        fi
     else
         prefix=${f%.h}
         vmd_source=${f}

devel-tools/compile-namd.sh

@@ -77,6 +77,27 @@ EOF
         cmd+=(--charm-arch multicore-linux-${charm_arch_string})
     fi
 
+    if [ "${label}" = "multicore-cuda" ] ; then
+        cmd+=(--charm-arch multicore-linux-${charm_arch_string})
+        if ! hash nvcc >& /dev/null ; then
+            if [ -x /usr/local/cuda/bin/nvcc ] ; then
+                export PATH=/usr/local/cuda/bin:${PATH}
+            fi
+        fi
+        if hash nvcc >& /dev/null ; then
+            CUDA_HOME=$(which nvcc)
+            export CUDA_HOME=${CUDA_HOME%/bin/nvcc}
+            cmd+=(--with-cuda --cuda-prefix ${CUDA_HOME})
+            if [ -f src/SequencerCUDA.C ] ; then
+                # NAMD >= 3.0
+                cmd+=(--with-single-node-cuda)
+            fi
+        else
+            echo "Error: Missing CUDA compiler." >& 2
+            return 1
+        fi
+    fi
+
     if [ "${label}" = "mpi" ] ; then
         cmd+=(--charm-arch mpi-linux-${charm_arch_string}-smp)
     fi

devel-tools/generate-namd-makefile.sh

@@ -0,0 +1,44 @@
+#!/bin/bash
+
+# Generate a file suitable for inclusion by the NAMD Makefile
+
+if [ -f "${2}" ] ; then
+    echo "Usage: ${0} <sources_var_name> <sources_path> <objs_var_name> <obj_path> [... source files ...]" >& 1
+    exit 1
+fi
+
+SRC_VAR_NAME=${1}
+shift
+SRC_PREFIX=${1}
+shift
+OBJ_VAR_NAME=${1}
+shift
+OBJ_PREFIX=${1}
+shift
+
+files=($(echo "${@}" | sort))
+
+echo "${SRC_VAR_NAME} = \\"
+for file in "${files[@]}" ; do
+    if [ ! -f "${file}" ] ; then
+        echo "Error: file ${file} is missing" >&2
+        echo "Usage: ${0} <variable_name> <destination_path> [... source files ...]" >&2
+        exit 1
+    fi
+    file=$(basename ${file})
+    echo "	${SRC_PREFIX}/${file} \\"
+done
+echo ""
+echo ""
+
+
+echo "${OBJ_VAR_NAME} = \\"
+for file in "${files[@]}" ; do
+    file=$(basename ${file})
+    prefix=${file%.C}
+    prefix=${prefix%.cpp}
+    prefix=${prefix%.cu}
+    echo "	${OBJ_PREFIX}/${prefix}.o \\"
+done
+echo ""
+echo ""