#
-# CMake project file for UNRES with MD for single chains
+# CMake project file for UNRES CSA version
#
enable_language (Fortran)
#================================
# Set source file lists
#================================
-set(UNRES_CSA_SRC0 unres_csa.F arcos.f cartprint.f chainbuild.F convert.f
- initialize_p.F matmult.f parmread.F gen_rand_conf.F
- printmat.f pinorm.f randgens.f rescode.f intcor.f timing.F
- misc.f intlocal.f cartder.F checkder_p.F econstr_local.F
- minimize_p.F sumsld.f cored.f rmdd.f readpdb.F
- fitsq.f
- contact.f djacob.f
- MP.F prng_32.F banach.f rmsd.F elecont.f sc_move.F
- local_move.f intcartderiv.F
- int_to_cart.f test.F )
+set(UNRES_CSA_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_SRC3 energy_p_new_barrier.F gradient_p.F )
-set(UNRES_CSA_PP_SRC cartder.F chainbuild.F checkder_p.F econstr_local.F
- energy_p_new_barrier.F gen_rand_conf.F
- gradient_p.F initialize_p.F intcartderiv.F
- minimize_p.F MP.F parmread.F prng_32.F q_measure1.F q_measure3.F
- readpdb.F rmsd.F sc_move.F test.F timing.F
- unresi_csa.F )
+set(UNRES_CSA_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(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-c -w -ipo " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-c -I. " )
- set(FFLAGS1 "-c -g -I. " )
- set(FFLAGS2 "-c -I. ")
- #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-c -I. " )
+ set(FFLAGS0 "-std=legacy -cpp -c -I. ")
+ set(FFLAGS1 "-std=legacy -cpp -c -g -I. " )
+ set(FFLAGS2 "-std=legacy -cpp -c -I. ")
+ set(FFLAGS3 "-cpp -c -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}")
+ 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_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_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
#=========================================
-# Settings for GAB force field
+# Settings for CSA force fields
#=========================================
-if(UNRES_FF STREQUAL "GAB" )
- # set preprocesor flags
- set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
- if (Fortran_COMPILER_NAME STREQUAL "ifort")
- # Add ifort preprocessor flags
- set(CPPFLAGS "${CPPFLAGS} -DPGI")
- elseif (Fortran_COMPILER_NAME STREQUAL "f95")
- # Add gfortran flags
- set(CPPFLAGS "${CPPFLAGS} -DG77")
- elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- # Add gfortran flags
- set(CPPFLAGS "${CPPFLAGS} -DG77")
- endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+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 -DSCCORPDB" )
+elseif(UNRES_CSA_FF STREQUAL "4P")
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+elseif(UNRES_CSA_FF STREQUAL "GAB" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+endif(UNRES_CSA_FF STREQUAL "CASP3")
#=========================================
-# Settings for E0LL2Y force field
+# System specific flags
#=========================================
-elseif(UNRES_FF STREQUAL "E0LL2Y")
- # set preprocesor flags
- set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} -DLINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
- if (Fortran_COMPILER_NAME STREQUAL "ifort")
- # Add ifort preprocessor flags
- set(CPPFLAGS "${CPPFLAGS} -DPGI")
- endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+#=========================================
+# Compiler specific flags
+#=========================================
-endif(UNRES_FF STREQUAL "GAB")
+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)
+#=========================================
+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_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_${UNRES_FF}.exe")
-endif(UNRES_WITH_MPI)
+set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe")
#=========================================
-# cinfo.f stupid workaround for cmake
-# - shame on me ]:)
+# cinfo.f workaround for CMake
#=========================================
-set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-add_executable(compinfo-csa compinfo.c)
-set_target_properties(compinfo-csa PROPERTIES OUTPUT_NAME compinfo)
-
-set(UNRES_CINFO_DIR "${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 ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
-set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+# get the current date
+TODAY(DATE)
+# generate cinfo.f
+
+set(CINFO "${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 MD sources
+# Set full unres CSA sources
#=========================================
-set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
-
-
+set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
#=========================================
# Build the binary
#=========================================
add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
-
-#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+set_property(TARGET UNRES_BIN-CSA 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-CSA ${MPIF_LIBRARIES} )
-endif(UNRES_WITH_MPI)
+target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} )
# link libxdrf.a
#target_link_libraries( ${UNRES_BIN} xdrf )
#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
+
+
+#=========================================
# TESTS
#=========================================
projects / unres.git / blobdiff