switched to CMake FindMPI module in all source files that use MPI

[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 120d163..83e34ad 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
@@ -34,6 +35,7 @@ set(UNRES_CLUSTER_WHAM_SRC0
        rescode.f
        setup_var.f
        srtclust.f
+       ssMD.F
        timing.F
        track.F
        wrtclust.f
@@ -49,6 +51,7 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
        probabl.F
        read_coords.F
        readrtns.F
+       ssMD.F
        timing.F
        track.F
        work_partition.F
@@ -61,18 +64,43 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  set(FFLAGS0 "-std=legacy -I. -I${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") 
@@ -147,9 +175,9 @@ 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 )