X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2FCMakeLists.txt;fp=source%2Funres%2Fsrc_CSA_DiL%2FCMakeLists.txt;h=5ce2b000333993b2b57f8032a7fcbea41d84567f;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git diff --git a/source/unres/src_CSA_DiL/CMakeLists.txt b/source/unres/src_CSA_DiL/CMakeLists.txt new file mode 100644 index 0000000..5ce2b00 --- /dev/null +++ b/source/unres/src_CSA_DiL/CMakeLists.txt @@ -0,0 +1,340 @@ +# +# CMake project file for UNRES CSA DiL version +# + +enable_language (Fortran) + +#================================ +# Set source file lists +#================================ +set(UNRES_CSA_DiL_SRC0 + arcos.f + banach.f + bank.F + cartder.F + cartprint.f + chainbuild.F + checkder_p.F + contact.f + convert.f + cored.f + csa.F + dfa.F + diff12.f + distfit.f + djacob.f + econstr_local.F + elecont.f + energy_p_new_barrier.F + fitsq.f + gen_rand_conf.F + geomout_min.F + gradient_p.F + indexx.f + initialize_p.F + intcartderiv.F + intcor.f + intlocal.f + int_to_cart.f + local_move.f + matmult.f + minimize_p.F + minim_jlee.F + minim_mult.F + misc.f + MP.F + newconf.F + parmread.F + pinorm.f + printmat.f + prng_32.F + randgens.f + ran.f + readpdb.F + readrtns_csa.F + refsys.f + rescode.f + rmdd.f + rmsd.F + sc_move.F + shift.F + sumsld.f + test.F + timing.F + TMscore_subroutine.f + together.F + unres_csa.F +) + +set(UNRES_CSA_DiL_SRC3 energy_p_new_barrier.F gradient_p.F ) + +set(UNRES_CSA_DiL_PP_SRC + bank.F + cartder.F + chainbuild.F + checkder_p.F + csa.F + dfa.F + econstr_local.F + energy_p_new_barrier.F + gen_rand_conf.F + geomout_min.F + gradient_p.F + initialize_p.F + intcartderiv.F + minimize_p.F + minim_jlee.F + minim_mult.F + MP.F + newconf.F + parmread.F + prng_32.F + readpdb.F + readrtns_csa.F + rmsd.F + sc_move.F + shift.F + test.F + timing.F + together.F + unres_csa.F +) + + +#================================================ +# Set comipiler flags for different sourcefiles +#================================================ +if (Fortran_COMPILER_NAME STREQUAL "ifort") + set(FFLAGS0 "-c -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(FFLAGS3 "-c -w -ipo " ) +elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") + set(FFLAGS0 "-std=legacy -cpp -c -I. ") + set(FFLAGS1 "-std=legacy -cpp -c -g -I. " ) + set(FFLAGS2 "-std=legacy -cpp -c -I. ") + set(FFLAGS3 "-std=legacy -cpp -c -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_CSA_DiL_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) +set_property(SOURCE ${UNRES_CSA_DiL_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) +set_property(SOURCE ${UNRES_CSA_DiL_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) +set_property(SOURCE ${UNRES_CSA_DiL_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) + +#========================================= +# Settings for CSA force fields +#========================================= + +if(UNRES_CSA_FF STREQUAL "CASP3" ) + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" ) +elseif(UNRES_CSA_FF STREQUAL "ALPHA") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "BETA") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "ALPHABETA") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "CASP5") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "3P") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +elseif(UNRES_CSA_FF STREQUAL "4P") + set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +endif(UNRES_CSA_FF STREQUAL "CASP3") + +#========================================= +# System specific flags +#========================================= +if(${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 "${CPPFLAGS} -DG77") +endif (Fortran_COMPILER_NAME STREQUAL "ifort") + +#========================================= +# Add MPI preprocessor flags +#========================================= +set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") + +#========================================= +# 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_CSA_DiL_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) + + +#======================================== +# Setting binary name +#======================================== +set(UNRES_BIN "unresCSA_DiL_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe") + +#========================================= +# cinfo.f workaround for CMake +#========================================= +# get the current date +TODAY(DATE) +# generate cinfo.f + +set(CINFO "${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 ") + +## set include path +set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" ) + +#========================================= +# Set full unres CSA sources +#========================================= +set(UNRES_CSA_DiL_SRCS ${UNRES_CSA_DiL_SRC0} ${UNRES_CSA_DiL_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f ) + +#========================================= +# Build the binary +#========================================= +add_executable(UNRES_BIN-CSA-DIL ${UNRES_CSA_DiL_SRCS} ) +set_target_properties(UNRES_BIN-CSA-DIL PROPERTIES OUTPUT_NAME ${UNRES_BIN}) +set_property(TARGET UNRES_BIN-CSA-DIL PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) + +#========================================= +# Link libraries +#========================================= +# link MPI libraries +target_link_libraries( UNRES_BIN-CSA-DIL ${MPI_Fortran_LIBRARIES} ) + +#========================================= +# Install Path +#========================================= +install(TARGETS UNRES_BIN-CSA-DIL 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 +#========================================= +# 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) +