enable_language (Fortran)
#================================
-# build the xdrf library
-#================================
-#add_subdirectory(xdrf)
-
-#================================
# Set source file lists
#================================
set(UNRES_MDM_SRC0
permut.F
pinorm.f
printmat.f
+ prng_32.F
q_measure.F
ran.f
randgens.f
sc_move.F
shift.F
sort.f
+ ssMD.F
stochfric.F
sumsld.f
surfatom.f
unres.F
)
-if (Fortran_COMPILER_NAME STREQUAL "ifort")
- set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f )
-elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
- set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f )
-else()
- set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng_32.F )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
set(UNRES_MDM_PP_SRC
newconf.f
parmread.F
permut.F
+ prng_32.F
q_measure1.F
q_measure3.F
q_measure.F
rmsd.F
sc_move.F
shift.F
+ ssMD.F
stochfric.F
sumsld.f
test.F
set(FFLAGS0 "-ip -w" )
set(FFLAGS1 "-w -g -d2 -CA -CB" )
set(FFLAGS2 "-w -g -00 ")
- #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-w -ipo " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-I. " )
- set(FFLAGS1 "-g -I. " )
- set(FFLAGS2 "-I. ")
- #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-I. " )
+ set(FFLAGS0 "-std=legacy -I. " )
+ set(FFLAGS1 "-std=legacy -g -I. " )
+ set(FFLAGS2 "-std=legacy -I. ")
+ set(FFLAGS3 "-std=legacy -I. " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
# Add MPI compiler flags
if(UNRES_WITH_MPI)
- set(FFLAGS0 "${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_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DTIMING -DTIMING_ENE" )
#=========================================
# Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add old gfortran flags
set(CPPFLAGS "${CPPFLAGS} -DG77")
+else (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Default preprocessor flags
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
endif(UNRES_WITH_MPI)
+#=========================================
# add 64-bit specific preprocessor flags
+#=========================================
if (architektura STREQUAL "64")
set(CPPFLAGS "${CPPFLAGS} -DAMD64")
endif (architektura STREQUAL "64")
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+ set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
else(UNRES_WITH_MPI)
# binary without mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+ set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
endif(UNRES_WITH_MPI)
#=========================================
#=========================================
add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
set_target_properties(UNRES_BIN-MD-M 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-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
#=========================================
#=========================================
# link MPI library (libmpich.a)
if(UNRES_WITH_MPI)
- target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} )
+ target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
target_link_libraries( UNRES_BIN-MD-M xdrf )
#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
+
+#=========================================
# TESTS
#=========================================