X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=30b3e7157131bd25357eeec33196324c1015f9d5;hb=956b6f4cdb70d03f3a732f774a9242872745f4b9;hp=4e763ba477a35fb94f5fe2607f636cd3cca99882;hpb=154f05b81b221aecfb80de0cc515c23b65909c85;p=unres.git diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index 4e763ba..30b3e71 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -1,13 +1,17 @@ # -# CMake project file for UNRES -# +# CMake project file for UNRES with MD for single chains +# enable_language (Fortran) -# xdrf library +#================================ +# build the xdrf library +#================================ add_subdirectory(xdrf) -# Set sources +#================================ +# Set source file lists +#================================ set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f initialize_p.F matmult.f readrtns.F parmread.F gen_rand_conf.F printmat.f map.f pinorm.f randgens.f rescode.f intcor.f timing.F @@ -20,37 +24,231 @@ set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f int_to_cart.f surfatom.f sort.f muca_md.f MREMD.F rattle.F gauss.f energy_split-sep.F q_measure.F gnmr1.f test.F ) - set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F ) - -# Set compiler flags for different sourcefiles -set(FFLAGS0 -c -O3 -ip -w ) -set(FFLAGS1 -c -w -g -d2 -CA -CB ) -set(FFLAGS2 -c -w -g -00 ) -set(FFLAGS3 -c -w -O3 -ipo -ipo_obj -opt_report ) - -set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY CMAKE_Fortran_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_MD_SRC3} PROPERTY CMAKE_Fortran_FLAGS ${FFLAGS3} ) - -# Compile code - -if(UNRES_FF STREQUAL "GAB") - - set(CMAKE_CXX_FLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC ) - set(UNRES_BIN unres_ifort_MPICH_GAB.exe ) - -else(UNRES_FF strequal "E0LL2Y") - - set(CMAKE_CXX__FLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 ) - -endif() - - -add_executable(compinfo compinfo.c) -add_custom_command(OUTPUT cinfo.f COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true ) -add_executable(${UNRES_BIN} ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} cinfo.f ) +set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.F econstr_local.F + energy_p_new_barrier.F energy_p_new-sep_barrier.F energy_split-sep.F entmcm.F gen_rand_conf.F + geomout.F gradient_p.F initialize_p.F intcartderiv.F lagrangian_lesyng.F mc.F mcm.F MD_A-MTS.F + minimize_p.F minim_mcmf.F MP.F MREMD.F parmread.F prng_32.F q_measure1.F q_measure3.F q_measure.F + rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F + unres.F proc_proc.c ) + + +#================================================ +# Set comipiler flags for different sourcefiles +#================================================ +if (Fortran_COMPILER_NAME STREQUAL "ifort") + set(FFLAGS0 "-ip -w" ) + set(FFLAGS1 "-w -g -d2 -CA -CB" ) + set(FFLAGS2 "-w -g -00 ") + #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) + set(FFLAGS3 "-w -ipo " ) +elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") + set(FFLAGS0 "-I. " ) + set(FFLAGS1 "-g -I. " ) + set(FFLAGS2 "-I. ") + #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) + set(FFLAGS3 "-I. " ) +endif (Fortran_COMPILER_NAME STREQUAL "ifort") + + +# Add MPI compiler flags +if(UNRES_WITH_MPI) + set(FFLAGS0 "${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_MD_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_MD_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) + +# Apply preprocesor flags to *.F files +set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) + + +#======================================== +# Setting binary name +#======================================== +if(UNRES_WITH_MPI) + # binary with mpi + set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe") +else(UNRES_WITH_MPI) + # binary without mpi + set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe") +endif(UNRES_WITH_MPI) + +#========================================= +# cinfo.f stupid workaround for cmake +# - shame on me ]:) +#========================================= +set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" ) +add_executable(compinfo-md compinfo.c) +set_target_properties(compinfo-md PROPERTIES OUTPUT_NAME compinfo) + +set(UNRES_CINFO_DIR "${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-md ) +set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} ) + +#========================================= +# Set full unres MD sources +#========================================= +set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f ) + + +#========================================= +# Build the binary +#========================================= +add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} ) +set_target_properties(UNRES_BIN-MD 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 ${MPIF_LIBRARIES} ) +endif(UNRES_WITH_MPI) +# link libxdrf.a +#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") +target_link_libraries( UNRES_BIN-MD 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 +#========================================= +# test_single_ala.sh +#========================================= + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh +"#!/bin/sh +export POT=GB +export PREFIX=ala10 +#----------------------------------------------------------------------------- +UNRES_BIN=./${UNRES_BIN} +#----------------------------------------------------------------------------- +DD=${CMAKE_SOURCE_DIR}/PARAM +export BONDPAR=$DD/bond.parm +export THETPAR=$DD/thetaml.5parm +export ROTPAR=$DD/scgauss.parm +export TORPAR=$DD/torsion_631Gdp.parm +export TORDPAR=$DD/torsion_double_631Gdp.parm +export ELEPAR=$DD/electr_631Gdp.parm +export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 +export SCPPAR=$DD/scp.parm +export SCCORPAR=$DD/rotcorr_AM1.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +$UNRES_BIN +") + +#========================================= +# ala10.inp +#========================================= + +file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp +"ala10 unblocked +SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT +nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & +reset_moment=1000 reset_vel=1000 MDPDB +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 +12 +XAAAAAAAAAAX + 0 + 0 + 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 + 90.0000 90.0000 + 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 + 180.0000 + 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 + 110.0000 110.0000 + -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 + -120.0000 -120.0000 +") + + +# Add tests + +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)