X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2FCMakeLists.txt;fp=source%2Funres%2Fsrc_MD-M-newcorr%2FCMakeLists.txt;h=29291da20bb2b8371531d719204f409e9a36f2c2;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/unres/src_MD-M-newcorr/CMakeLists.txt b/source/unres/src_MD-M-newcorr/CMakeLists.txt
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+#
+# CMake project file for UNRES with MD for single chains
+# 
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_MDM_SRC0 
+	add.f 
+	arcos.f
+	banach.f
+	bank.F 
+	blas.f 
+	bond_move.f 
+	cartder.F 
+	cartprint.f 
+	chainbuild.F 
+	check_bond.f 
+	checkder_p.F 
+	check_sc_distr.f
+	compare_s1.F 
+	contact.f 
+	convert.f 
+	cored.f
+	csa.f 
+	dihed_cons.F
+	diff12.f
+	distfit.f 
+	djacob.f
+	econstr_local.F
+	eigen.f 
+	elecont.f 
+	energy_split-sep.F 
+	entmcm.F
+	fitsq.f 
+	gauss.f 
+	gen_rand_conf.F
+	geomout.F 
+	gnmr1.f
+	indexx.f 
+	initialize_p.F 
+	intcartderiv.F
+	intcor.f 
+	intlocal.f 
+	int_to_cart.f 
+	kinetic_lesyng.f 
+	lagrangian_lesyng.F
+	local_move.f 
+	map.f 
+	matmult.f 
+	mc.F 
+	mcm.F 
+	MD_A-MTS.F 
+	minimize_p.F
+	minim_jlee.F 
+	minim_mcmf.F 
+	misc.f 
+	moments.f
+	MP.F 
+	MREMD.F 
+	muca_md.f 
+	newconf.f
+	parmread.F 
+	permut.F
+	pinorm.f 
+	printmat.f 
+	prng_32.F
+	q_measure.F 
+	ran.f
+	randgens.f 
+	rattle.F 
+	readpdb.F
+	readrtns_CSA.F 
+	refsys.f 
+	regularize.F
+	rescode.f 
+	rmdd.f 
+	rmsd.F 
+	sc_move.F 
+	shift.F
+	sort.f 
+	stochfric.F 
+	sumsld.f 
+	surfatom.f 
+	test.F 
+	thread.F 
+	timing.F
+	together.F
+	unres.F
+	ssMD.F
+)
+
+set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
+
+set(UNRES_MDM_PP_SRC
+	bank.F 
+	cartder.F 
+	chainbuild.F 
+	checkder_p.F 
+	compare_s1.F
+	cored.f
+	csa.f 
+	dihed_cons.F
+	diff12.f 
+	econstr_local.F 
+	energy_p_new.F
+	energy_p_new_barrier.F 
+	energy_p_new-sep_barrier.F 
+	energy_split-sep.F 
+	entmcm.F 
+	gen_rand_conf.F
+	geomout.F 
+	gradient_p.F 
+	intcor.f
+	initialize_p.F 
+	intcartderiv.F 
+	lagrangian_lesyng.F 
+	matmult.f
+	mc.F 
+	mcm.F 
+	MD_A-MTS.F
+	minimize_p.F 
+	minim_jlee.F
+	minim_mcmf.F 
+	MP.F 
+	MREMD.F
+	newconf.f 
+	parmread.F 
+	permut.F
+	prng_32.F
+	q_measure1.F 
+	q_measure3.F 
+	q_measure.F
+	ran.f
+	rattle.F 
+	readpdb.F 
+	readrtns_CSA.F 
+	regularize.F
+	rmdd.f 
+	rmsd.F 
+	sc_move.F
+	shift.F 
+	stochfric.F
+	sumsld.f 
+	test.F 
+	thread.F 
+	timing.F
+	together.F
+	unres.F
+	proc_proc.c
+) 
+
+
+if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
+  set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F") 
+endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+#================================================
+# Set comipiler flags for different sourcefiles  
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  set(FFLAGS0 "-ip -w" ) 
+  set(FFLAGS1 "-w -g -d2 -CA -CB" ) 
+  set(FFLAGS2 "-w -g -00 ")
+  set(FFLAGS3 "-w -ipo " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  set(FFLAGS0 "-std=legacy -I. " ) 
+  set(FFLAGS1 "-std=legacy -g -I. " ) 
+  set(FFLAGS2 "-std=legacy -I. ")
+  set(FFLAGS3 "-std=legacy -I. " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+#set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+#set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+
+#=========================================
+# Settings for GAB force field 
+#=========================================
+if(UNRES_MD_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB -DTIMING -DTIMING_ENE" )
+
+#=========================================
+#  Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB -DNEWCORR" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+  set(CPPFLAGS "${CPPFLAGS} -DLINUX") 
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+
+
+#=========================================
+# Compiler specific flags
+#=========================================
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  # Add ifort preprocessor flags
+  set(CPPFLAGS "${CPPFLAGS} -DPGI") 
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+  # Add new gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  # Add old gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+else (Fortran_COMPILER_NAME STREQUAL "ifort")
+  # Default preprocessor flags
+  set(CPPFLAGS "${CPPFLAGS} -DPGI")
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+#=========================================
+# Add MPI preprocessor flags
+#=========================================
+if (UNRES_WITH_MPI)
+  set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
+endif(UNRES_WITH_MPI)
+
+
+#=========================================
+# add 64-bit specific preprocessor flags
+#=========================================
+if (architektura STREQUAL "64")
+  set(CPPFLAGS "${CPPFLAGS} -DAMD64")
+endif (architektura STREQUAL "64")
+
+
+
+# Apply preprocesor flags to *.F files
+set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+
+# Apply preprocesor flags to proc_proc.c
+set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )  
+
+
+#========================================
+#  Setting binary name
+#========================================
+if(UNRES_WITH_MPI) 
+  # binary with mpi
+  set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
+else(UNRES_WITH_MPI)
+  # binary without mpi
+  set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+endif(UNRES_WITH_MPI)  
+
+#=========================================
+# cinfo.f workaround for cmake
+#=========================================
+# get the current date  
+TODAY(DATE)
+# generate cinfo.f
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
+"C CMake generated file
+       subroutine cinfo
+       include 'COMMON.IOUNITS'
+       write(iout,*)'++++ Compile info ++++'
+       write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
+")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
+
+# add include path
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
+
+#=========================================
+# Set full unres MD-M sources
+#=========================================
+set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
+set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
+#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)  
+if(UNRES_WITH_MPI)
+  target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
+endif(UNRES_WITH_MPI)
+# link libxdrf.a 
+#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
+target_link_libraries( UNRES_BIN-MD-M xdrf )
+
+#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX})
+
+#=========================================
+# TESTS 
+#=========================================
+
+#-- Copy all the data files from the test directory into the source directory
+#SET(UNRES_TEST_FILES
+#	ala10.inp
+#    )
+
+#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+#      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
+#      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
+#      ADD_CUSTOM_COMMAND (
+#          TARGET     ${UNRES_BIN}
+#          POST_BUILD
+#          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
+#      )
+#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+
+#=========================================
+# Generate data test files
+#=========================================
+
+#if(NOT UNRES_WITH_MPI)
+
+#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+
+#endif(NOT UNRES_WITH_MPI)
+