#
-# CMake project file for UNRES CSA version
+# CMake project file for UNRES CSA DiL version
#
enable_language (Fortran)
#================================
# Set source file lists
#================================
-set(UNRES_CSA_SRC0
+set(UNRES_CSA_DiL_SRC0
arcos.f
banach.f
bank.F
ran.f
readpdb.F
readrtns_csa.F
+ refsys.f
rescode.f
rmdd.f
rmsd.F
unres_csa.F
)
-set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
+set(UNRES_CSA_DiL_SRC3 energy_p_new_barrier.F gradient_p.F )
-set(UNRES_CSA_PP_SRC
+set(UNRES_CSA_DiL_PP_SRC
bank.F
cartder.F
chainbuild.F
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-c -w -ipo " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-cpp -c -I. ")
- set(FFLAGS1 "-cpp -c -g -I. " )
- set(FFLAGS2 "-cpp -c -I. ")
- #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-cpp -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 "-std=legacy -cpp -c -I. " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
endif(UNRES_WITH_MPI)
-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} )
+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 ${FFLAGS3} )
#=========================================
# Settings for CSA force fields
set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
# Apply preprocesor flags to *.F files
-set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+set_property(SOURCE ${UNRES_CSA_DiL_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}_${UNRES_CSA_FF}_DiL.exe")
#=========================================
# cinfo.f workaround for CMake
#=========================================
-# get current time
+# get the current date
TODAY(DATE)
# generate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+
+set(CINFO "${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}'
- write(iout,*)'Compiled ${DATE}'
- write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
- write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
- write(iout,*)'OS release: ${CMAKE_SYSTEM}'
- write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
- write(iout,*)'CSA Force field: ${UNRES_CSA_FF}'
- write(iout,*)'++++ End of compile info ++++'
- return
- end
")
-# set include path
+
+CINFO_FORMAT(${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} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
+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 ${UNRES_CSA_SRCS} )
-set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+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} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
#add_dependencies (${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-DIL ${MPIF_LIBRARIES} )
# link libxdrf.a
#target_link_libraries( ${UNRES_BIN} xdrf )