X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=e3aa9a0086261616f68ce9a2dda30c6df78bc538;hb=2a7068fbf70afd77575a4971eb5206f2dca9ee50;hp=4e763ba477a35fb94f5fe2607f636cd3cca99882;hpb=9908061af10bd3dc61c19f73807d9771106573a4;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 4e763ba..e3aa9a0 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -23,34 +23,50 @@ set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f
 
 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 )