1) Threading cleanup in src_CSA & src_CSA_DiL

[unres.git] / source / cluster / wham / src / CMakeLists.txt

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index ec0b67e..32f25a7 100644 (file)
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -16,6 +16,7 @@ set(UNRES_CLUSTER_WHAM_SRC0
        energy_p_new.F
        fitsq.f
        geomout.F
+       gnmr1.f
        hc.f
        icant.f
        initialize_p.F
@@ -27,6 +28,7 @@ set(UNRES_CLUSTER_WHAM_SRC0
        noyes.f
        parmread.F
        pinorm.f
+       printmat.f
        probabl.F
        read_coords.F
        readpdb.f
@@ -34,6 +36,7 @@ set(UNRES_CLUSTER_WHAM_SRC0
        rescode.f
        setup_var.f
        srtclust.f
+       ssMD.F
        timing.F
        track.F
        wrtclust.f
@@ -49,10 +52,10 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
        probabl.F
        read_coords.F
        readrtns.F
+       ssMD.F
        timing.F
        track.F
        work_partition.F
-       proc_proc.c
 ) 
 
 
@@ -62,18 +65,43 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/inlude_unres " ) 
+  set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+else ()
+  set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
+#=========================================
 # Add MPI compiler flags
+#=========================================
 if(UNRES_WITH_MPI)
-  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
-set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+#=========================================
+#  Settings for GAB force field
+#=========================================
+if(UNRES_MD_FF STREQUAL "GAB" )
+   # set preprocesor flags   
+   set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND  -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 
+#=========================================
+#  Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+   # set preprocesor flags   
+   set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+#=========================================
+# Additional flags
+#=========================================
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
+
+#=========================================
+# Compiler specific flags
+#=========================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   # Add ifort preprocessor flags
   set(CPPFLAGS "${CPPFLAGS} -DPGI") 
@@ -128,10 +156,16 @@ set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
 #      DEPENDS compinfo-wham-m )
 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
+set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )  
+
+
+
 #=========================================
 # Set full unres CLUSTER sources
 #=========================================
-set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_SOURCE_DIR}/proc_proc.c)
+set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
+
+
 
 #=========================================
 # Build the binary
@@ -142,9 +176,9 @@ set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUS
 #=========================================
 # Link libraries
 #=========================================
-# link MPI library (libmpich.a)  
+# link MPI libraries
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )