X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCMakeLists.txt;fp=source%2Funres%2Fsrc_MD-M%2FCMakeLists.txt;h=8307560acc5aa8141abec95b4141aa52096edbd2;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=0000000000000000000000000000000000000000;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt new file mode 100644 index 0000000..8307560 --- /dev/null +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -0,0 +1,343 @@ +# +# CMake project file for UNRES with MD for single chains +# + +enable_language (Fortran) + +#================================ +# build the xdrf library +#================================ +#add_subdirectory(xdrf) + +#================================ +# 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 + 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 +) + +if (Fortran_COMPILER_NAME STREQUAL "ifort") + set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f ) +else() + set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng_32.F ) +endif (Fortran_COMPILER_NAME STREQUAL "ifort") + + +set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F ) + +set(UNRES_MDM_PP_SRC + bank.F + cartder.F + chainbuild.F + checkder_p.F + compare_s1.F + cored.f + csa.f + dihed_cons.F + diff12.f + econstr_local.F + energy_p_new.F + energy_p_new_barrier.F + energy_p_new-sep_barrier.F + energy_split-sep.F + entmcm.F + gen_rand_conf.F + geomout.F + gradient_p.F + intcor.f + initialize_p.F + intcartderiv.F + lagrangian_lesyng.F + matmult.f + mc.F + mcm.F + MD_A-MTS.F + minimize_p.F + minim_jlee.F + minim_mcmf.F + MP.F + MREMD.F + newconf.f + parmread.F + permut.F + q_measure1.F + q_measure3.F + q_measure.F + ran.f + rattle.F + readpdb.F + readrtns_CSA.F + regularize.F + rmdd.f + rmsd.F + sc_move.F + shift.F + stochfric.F + sumsld.f + test.F + thread.F + timing.F + together.F + unres.F + proc_proc.c +) + + +if(NOT Fortran_COMPILER_NAME STREQUAL "ifort") + set(UNRES_MDM_PP_SRC "${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 "-c -w -O3 -ipo -ipo_obj -opt_report" ) + set(FFLAGS3 "-w -ipo " ) +elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") + set(FFLAGS0 "-I. " ) + set(FFLAGS1 "-g -I. " ) + set(FFLAGS2 "-I. ") + #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) + set(FFLAGS3 "-I. " ) +endif (Fortran_COMPILER_NAME STREQUAL "ifort") + + +# Add MPI compiler flags +if(UNRES_WITH_MPI) + set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}") + set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}") + set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}") + set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}") +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 ${FFLAGS3} ) + +#========================================= +# Settings for GAB force field +#========================================= +if(UNRES_MD_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) +endif(UNRES_MD_FF STREQUAL "GAB") + + +#========================================= +# System specific flags +#========================================= +if(${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 "${CPPFLAGS} -DG77") +endif (Fortran_COMPILER_NAME STREQUAL "ifort") + + +#========================================= +# Add MPI preprocessor flags +#========================================= +if (UNRES_WITH_MPI) + set(CPPFLAGS "${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 ${CPPFLAGS} ) + +# Apply preprocesor flags to proc_proc.c +set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" ) + + +#======================================== +# Setting binary name +#======================================== +if(UNRES_WITH_MPI) + # binary with mpi + set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") +else(UNRES_WITH_MPI) + # binary without mpi + set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") +endif(UNRES_WITH_MPI) + +#========================================= +# cinfo.f stupid workaround for cmake +# - shame on me ]:) +#========================================= +set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" ) +add_executable(compinfo-mdm compinfo.c) +set_target_properties(compinfo-mdm PROPERTIES OUTPUT_NAME compinfo) + +set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" ) +add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f + COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f + COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS + COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true + DEPENDS compinfo-mdm ) +set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} ) + +#========================================= +# Set full unres MD-M sources +#========================================= +set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${UNRES_CINFO_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} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) +#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) + +#========================================= +# Link libraries +#========================================= +# link MPI library (libmpich.a) +if(UNRES_WITH_MPI) + target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} ) +endif(UNRES_WITH_MPI) +# link libxdrf.a +#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") +target_link_libraries( UNRES_BIN-MD-M xdrf ) + +#========================================= +# 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) +