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

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

diff --git a/source/cluster/wham/src-M/CMakeLists.txt b/source/cluster/wham/src-M/CMakeLists.txt
index ddd438c..7642654 100644 (file)
--- a/source/cluster/wham/src-M/CMakeLists.txt
+++ b/source/cluster/wham/src-M/CMakeLists.txt
@@ -65,17 +65,42 @@ 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_M_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 "${CPPFLAGS} -DUNRES -DISNAN") 
+
+#=========================================
+# Compiler specific flags
+#=========================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   # Add ifort preprocessor flags
   set(CPPFLAGS "${CPPFLAGS} -DPGI") 
@@ -145,9 +170,9 @@ set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CL
 #=========================================
 # Link libraries
 #=========================================
-# link MPI library (libmpich.a)  
+# link MPI libraries
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )