cartprint.f
chainbuild.F
checkder_p.F
- cinfo.f
contact.f
convert.f
cored.f
- csa.f
+ csa.F
dfa.F
diff12.f
distfit.f
minim_mult.F
misc.f
MP.F
- newconf.f
+ newconf.F
parmread.F
pinorm.f
printmat.f
ran.f
readpdb.F
readrtns_csa.F
+ refsys.f
rescode.f
rmdd.f
rmsd.F
cartder.F
chainbuild.F
checkder_p.F
+ csa.F
dfa.F
econstr_local.F
energy_p_new_barrier.F
minim_jlee.F
minim_mult.F
MP.F
+ newconf.F
parmread.F
prng_32.F
readpdb.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} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
#=========================================
if(UNRES_CSA_FF STREQUAL "CASP3" )
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_TOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMOMENT" )
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" )
elseif(UNRES_CSA_FF STREQUAL "ALPHA")
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
elseif(UNRES_CSA_FF STREQUAL "BETA")
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
elseif(UNRES_CSA_FF STREQUAL "CASP5")
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
elseif(UNRES_CSA_FF STREQUAL "3P")
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ 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")
#=========================================
#=========================================
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 ${CPPFLAGS} )
#========================================
# Setting binary name
#========================================
-set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
+set(UNRES_BIN "unresCSA_${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 compinfo-csa )
-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 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)
-target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} )
+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