set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
+set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.F econstr_local.F
+ energy_p_new_barrier.F energy_p_new-sep_barrier.F energy_split-sep.F entmcm.F gen_rand_conf.F
+ geomout.F gradient_p.F initialize_p.F intcartderiv.F lagrangian_lesyng.F mc.F mcm.F MD_A-MTS.F
+ minimize_p.F minim_mcmf.F MP.F MREMD.F parmread.F prng_32.F q_measure1.F q_measure3.F q_measure.F
+ rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F
+ unres.F )
# Set compiler flags for different sourcefiles
-set(FFLAGS0 -c -O3 -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(FFLAGS0 "-O3 -ip -w -I${MPIF_INCLUDE_DIRECTORIES}" )
+set(FFLAGS1 "-c -w -g -d2 -CA -CB -I${MPIF_INCLUDE_DIRECTORIES}" )
+set(FFLAGS2 "-c -w -g -00 -I${MPIF_INCLUDE_DIRECTORIES} ")
+set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report -I${MPIF_INCLUDE_DIRECTORIES}" )
-set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY CMAKE_Fortran_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_MD_SRC3} PROPERTY CMAKE_Fortran_FLAGS ${FFLAGS3} )
+set_property(SOURCE ${UNRES_MD_SRC0} 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_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
# Compile code
if(UNRES_FF STREQUAL "GAB")
+# GAB forcefield compile Conditions
- set(CMAKE_CXX_FLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC )
- set(UNRES_BIN unres_ifort_MPICH_GAB.exe )
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+# do ifort specific stuff
+# set preprocesor flags
+ set(CPPFLAGS "-DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+# Apply them to *.F sources
+#add_definitions( ${CPPFLAGS} )
-else(UNRES_FF strequal "E0LL2Y")
+#SET(CMAKE_Fortran_COMPILE_OBJECT "<CMAKE_Fortran_COMPILER> ${CMAKE_START_TEMP_FILE} <FLAGS> -DLINUX -c <SOURCE> -o <OBJECT> ${CMAKE_END_TEMP_FILE}")
+# set_property(SOURCE readrtns.F PROPERTY COMPILE_DEFINITIONS "-DMPI" )
+# Set output binary
+ set(UNRES_BIN "unres_ifort_MPICH_GAB.exe" )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
- set(CMAKE_CXX__FLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 )
+else(UNRES_FF strequal "E0LL2Y")
+ set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 )
endif()
-
+set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "" )
add_executable(compinfo compinfo.c)
add_custom_command(OUTPUT cinfo.f COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true )
+#set_property(TARGET ${UNRES_BIN} PROPERTY COMPILE_DEFINITIONS MPI )
add_executable(${UNRES_BIN} ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} cinfo.f )