编译smina | 易学教程

BASE=/usr/local/
C_PLATFORM= 
GPP=icpc
C_OPTIONS= -O3 -DNDEBUG -O3 -fPIC -unroll -ip -axavx -xsse4.2 -qopenmp  -Wno-deprecated 
#-vec-report -par-report -openmp-report
#C_OPTIONS= -O3 -DNDEBUG -g -flto

BOOST_INCLUDE = $(BASE)/include/boost

LIBOBJ = builtinscoring.o cache.o coords.o  custom_terms.o everything.o flexinfo.o grid.o szv_grid.o model.o monte_carlo.o mutate.o my_pid.o naive_non_cache.o non_cache.o obmolopener.o parallel_mc.o parse_pdbqt.o pdb.o quasi_newton.o quaternion.o random.o ssd.o terms.o weighted_terms.o molgetter.o result_info.o PDBQTUtilities.o SminaConverter.o
MAINOBJ = main.o
TOSMINAOBJ = tosmina.o CommandLine.o 
FROMSMINAOBJ = fromsmina.o CommandLine.o 
SERVEROBJ = server.o CommandLine.o MinimizationQuery.o QueryManager.o
INCFLAGS = -I /usr/local/include/boost -I /usr/local/include/openbabel-2.0 -I /usr/local/include -I /usr/local/cuda-9.0/include -L /usr/local/lib/libopenbabel.so  -L /usr/local/lib/openbabel/2.4.1 -L /usr/local/lib -L /usr/local/cuda-9.0/lib64

CC = ${GPP} ${C_PLATFORM} -ansi  ${C_OPTIONS} $(INCFLAGS)

LDFLAGS :=  $(LDFLAGS)

LIBS = -l openbabel -l boost_iostreams${BOOST_LIB_VERSION} -l boost_timer${BOOST_LIB_VERSION} -lz -l boost_system${BOOST_LIB_VERSION} -l boost_regex${BOOST_LIB_VERSION} -l boost_thread${BOOST_LIB_VERSION} -l boost_serialization${BOOST_LIB_VERSION} -l boost_filesystem${BOOST_LIB_VERSION} -l boost_program_options${BOOST_LIB_VERSION} -l boost_date_time${BOOST_LIB_VERSION} -l pthread

.SUFFIXES: .cpp .o

%.o : ../../../src/*/%.cpp 
	$(CC) $(CFLAGS) -I ../../../src/lib -o $@ -c $< 
	
%.o : ../../../src/lib/CommandLine2/%.cpp 
	$(CC) $(CFLAGS) -I ../../../src/lib -o $@ -c $< 
		
	
all: smina  tosmina server libsmina.a

include dependencies

smina: $(MAINOBJ) $(LIBOBJ)
	$(CC) $(LDFLAGS) -o $@ $^ $(LIBS)
	@echo "Done"

tosmina: $(TOSMINAOBJ) $(LIBOBJ)
	$(CC) $(LDFLAGS) -o $@ $^ $(LIBS)
	@echo "Done"
	
fromsmina: $(FROMSMINAOBJ) $(LIBOBJ)
	$(CC) $(LDFLAGS) -o $@ $^ $(LIBS)
	@echo "Done"	
	
server: $(SERVEROBJ) $(LIBOBJ)
	$(CC) $(LDFLAGS) -o $@ $^ $(LIBS)
	@echo "Done"	
    	
libsmina.a: $(LIBOBJ)
	 ar rcs libsmina.a $^

clean:
	rm -f *.o

depend:
	rm -f dependencies_tmp dependencies_tmp.bak
	touch dependencies_tmp
	makedepend -f dependencies_tmp -Y -I ../../../src/lib ../../../src/lib/*.cpp   ../../../src/main/*.cpp ../../../src/server/*.cpp  ../../../src/tosmina/*.cpp
	sed -e "s/^\.\.\/\.\.\/\.\.\/src\/[a-z]*\//.\//" dependencies_tmp > dependencies
	rm -f dependencies_tmp dependencies_tmp.bak

sudo cp /home/tqc/anaconda3/lib/libiomp5.so /usr/lib

来源：CSDN

作者：数学工具构造器

链接：https://blog.csdn.net/TQCAI666/article/details/103754280

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