X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=6b25fa0d03cb60395189194866b0d9b45fe60f9e;hb=200da3496cad2ab08207e94aa56b1e2a431ff112;hp=17a7ef666e3aa4b7a6afb612bffd6af199839172;hpb=8ce9e96be545527b8ea993e1a30cee51f98a06b8;p=unres.git

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index 17a7ef6..6b25fa0 100644
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -35,6 +35,7 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	rescode.f
 	setup_var.f
 	srtclust.f
+	ssMD.F
 	timing.F
 	track.F
 	wrtclust.f
@@ -50,6 +51,7 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
 	probabl.F
 	read_coords.F
 	readrtns.F
+	ssMD.F
 	timing.F
 	track.F
 	work_partition.F
@@ -65,15 +67,38 @@ elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 "-std=legacy -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") 
@@ -148,9 +173,9 @@ 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 )