configure

#!/bin/bash

if [[ $1 = "--help"  || $1 = "-h" ]] ; then
    cat <<EOF 
Usage ./configure <OPTIONS>
  OPTIONS
    --help                    : Display this message
    --with-nlopt=<DIRECTORY>  : Path to NLOpt directory
    --cxx=<PATH>              : C++ compiler
    --cxxflags=<FLAGS>        : Extra flags to pass to compiler
    --ldflags=<FLAGS>         : Extra flafs to pass to linker
EOF
    exit 0
fi

WHICH_PSI4=$(which psi4)
WHICH_PYTHON=$(which python)
WHICH_PSI4CONFIG=$(which psi4-config)
if [[ "$WHICH_PSI4" = "" ]]; then
    echo "Error: psi4: command not found"
    exit 1
fi
if [[ "$WHICH_PYTHON" = "" ]]; then
    echo "Error: python: command not found"
    exit 1
fi
if [[ "$WHICH_PSI4CONFIG" = "" ]]; then
    echo "Error: psi4-config: command not found"
    echo "You might have too old of a version of psi4"
    echo "Upgrade to the latest version with conda"
    exit 1
fi

PSI4ROOTDIR="$(dirname ${WHICH_PSI4})/.."
CXX="g++"
CXXFLAGS="$(psi4-config --defines 2>&1 >/dev/null) -D_GLIBCXX_USE_CXX11_ABI=0 -DRESTRICT=__restrict__ -fPIC -std=c++11 -Wno-deprecated-declarations"
LDFLAGS="-lnlopt -Wl,-export-dynamic"
INCLUDES="-Iinclude -I${PSI4ROOTDIR}/include/ -I${PSI4ROOTDIR}/include/psi4 -I${PSI4ROOTDIR}/include/python2.7/ "

while [[ $# > 0 ]]
do
    VALUE=""
    POS=`echo $1 | awk 'match($0,"="){print RSTART}'`
    if [[ $POS -eq 1 ]] ; then
      echo "Error: '=' cannot be first character in an argument." > /dev/stderr ; exit 1
    elif [[ $POS -gt 1 ]] ; then
      ((PM1 = $POS - 1))
      KEY=${1:0:$PM1}
      VALUE=${1:$POS}
      if [[ $VALUE = "" ]] ; then
        echo "Error: '$1': Expected <var>=<value>, missing <value>." > /dev/stderr ; exit 1
      fi
      eval VALUE=$VALUE 2> /dev/null
    else
      KEY=$1
    fi

    case $KEY in
        --cxx)
            CXX="${VALUE}"
            ;;
        --cxxflags)
            CXXFLAGS="${CXXFLAGS} ${VALUE}"
            ;;
        --ldflags)
            LDFLAGS="${LDFLAGS} ${VALUE}"
            ;;
        --with-nlopt)
            INCLUDES="${INCLUDES} -I${VALUE}/include"
            LDFLAGS="-L${VALUE}/lib ${LDFLAGS}"
            ;;
        *)
            echo "Unrecognized OPTION: $1"
            exit 1
            ;;
    esac
    shift # past argument or value
done


MAKEFILE_CONTENTS=$(cat <<'EOF'
# The name of your plugin. Taken from the directory name.
NAME := $(shell basename `pwd`)

# Used to determine linking flags.
UNAME = $(shell uname)

PSITARGET = $(NAME).so

# Start the compilation rules
default:: $(PSITARGET)

# Add the flags needed for shared library creation
ifeq ($(UNAME), Darwin)
    CXXFLAGS += -fno-common
endif

CXXSRC := $(wildcard src/*.cc)
BINOBJ := $(addprefix obj/, $(notdir $(CXXSRC:%.cc=%.o)))

src/gitversion.hpp: .git/HEAD .git/index
	echo "const char *GIT_VERSION = \"$(shell git rev-parse --short HEAD)\";" > $@
obj/dotsphere.o: src/dotsphere.cc
	$(CXX) $(CXXFLAGS) $(INCLUDES) -c $< -o $@
obj/potential.o: src/potential.cc
	$(CXX) $(CXXFLAGS) $(INCLUDES) -c $< -o $@
obj/resp2.o: src/resp2.cc src/gitversion.hpp
	$(CXX) $(CXXFLAGS) $(INCLUDES) -c $< -o $@
obj/vdwsurface.o: src/vdwsurface.cc
	$(CXX) $(CXXFLAGS) $(INCLUDES) -c $< -o $@
obj/respfit.o: src/respfit.cc
	$(CXX) $(CXXFLAGS) $(INCLUDES) -c $< -o $@

$(PSITARGET): $(BINOBJ)
	$(CXX) -shared -o $@ $^ $(CXXDEFS) $(LDFLAGS)

clean: psiclean
	rm -f $(BINOBJ) $(PSITARGET) *.d *.pyc *.test output.dat psi.timer.dat

psiclean:
	rm -f `cat psi.*.clean | xargs`
	rm -f psi.*.clean  psi.*.clean.out timer.dat psi.timer.dat

print-%:
	@echo '$*=$($*)'
EOF
)


# rm -f Makefile
cat <<EOF > Makefile
CXX := ${CXX}
CXXFLAGS := ${CXXFLAGS}
LDFLAGS := ${LDFLAGS}
INCLUDES := ${INCLUDES}

${MAKEFILE_CONTENTS}
EOF
echo "Writing Makefile"
mkdir -p obj