X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=30b3e7157131bd25357eeec33196324c1015f9d5;hb=956b6f4cdb70d03f3a732f774a9242872745f4b9;hp=ecc2d6c60e6dc68228c87067ebc122769379fe3e;hpb=db6e754dd69eabe7d97fe6a183b989e7d5a0db21;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index ecc2d6c..30b3e71 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -31,24 +31,24 @@ set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.
 	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 ) 
+	unres.F proc_proc.c ) 
 
 
 #================================================
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-c -ip -w" ) 
-  set(FFLAGS1 "-c -w -g -d2 -CA -CB" ) 
-  set(FFLAGS2 "-c -w -g -00 ")
+  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 "-c -w -ipo " )
+  set(FFLAGS3 "-w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-c -I. " ) 
-  set(FFLAGS1 "-c -g -I. " ) 
-  set(FFLAGS2 "-c -I. ")
+  set(FFLAGS0 "-I. " ) 
+  set(FFLAGS1 "-g -I. " ) 
+  set(FFLAGS2 "-I. ")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-c -I. " )
+  set(FFLAGS3 "-I. " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -68,36 +68,43 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 # Settings for GAB force field 
 #=========================================
-if(UNRES_FF STREQUAL "GAB" )
+if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-
-  if (Fortran_COMPILER_NAME STREQUAL "ifort")
-    # Add ifort preprocessor flags
-    set(CPPFLAGS "${CPPFLAGS} -DPGI") 
-  elseif (Fortran_COMPILER_NAME STREQUAL "f95")
-    # Add gfortran flags
-    set(CPPFLAGS "${CPPFLAGS} -DG77") 
-  elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-    # Add gfortran flags
-    set(CPPFLAGS "${CPPFLAGS} -DG77") 
-  endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
-elseif(UNRES_FF STREQUAL "E0LL2Y")
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+endif(UNRES_MD_FF STREQUAL "GAB")
 
-  if (Fortran_COMPILER_NAME STREQUAL "ifort")
-    # Add ifort preprocessor flags
-    set(CPPFLAGS "${CPPFLAGS} -DPGI")
-  endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+  set(CPPFLAGS "${CPPFLAGS} -DLINUX") 
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 
-endif(UNRES_FF STREQUAL "GAB")
+#=========================================
+# Compiler specific flags
+#=========================================
 
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  # Add ifort preprocessor flags
+  set(CPPFLAGS "${CPPFLAGS} -DPGI") 
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+  # Add new gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  # Add old gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+#=========================================
 # Add MPI preprocessor flags
+#=========================================
 if (UNRES_WITH_MPI)
   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
 endif(UNRES_WITH_MPI)
@@ -122,13 +129,15 @@ endif(UNRES_WITH_MPI)
 #  - shame on me ]:)
 #=========================================
 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-add_executable(compinfo compinfo.c)
+add_executable(compinfo-md compinfo.c)
+set_target_properties(compinfo-md 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 ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
+	DEPENDS compinfo-md )
 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
 #=========================================
@@ -137,24 +146,25 @@ set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0}
 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
 
 
-
 #=========================================
 # Build the binary
 #=========================================
-add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} )
+add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN-MD 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)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( ${UNRES_BIN} ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( ${UNRES_BIN} xdrf )
+target_link_libraries( UNRES_BIN-MD xdrf )
 
 #=========================================
 # TESTS 
@@ -186,7 +196,7 @@ FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
 export POT=GB
 export PREFIX=ala10
 #-----------------------------------------------------------------------------
-UNRES_BIN=${UNRES_BIN}
+UNRES_BIN=./${UNRES_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
 export BONDPAR=$DD/bond.parm
@@ -239,5 +249,6 @@ if(NOT UNRES_WITH_MPI)
 
   add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
+
 endif(NOT UNRES_WITH_MPI)