X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2FCMakeLists.txt;h=22b77569d10645fc804f0fe4aab797864ca13b7b;hb=fc28ced95540ff82bc797dd8cd0f47ba844d93f6;hp=5565fff9a96bc1b2394d65875d457a150c97cba6;hpb=e309a0d255ec43e58ebb6b26446e2845cc8bba91;p=unres.git

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index 5565fff..22b7756 100644
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -21,7 +21,7 @@ set(UNRES_WHAM_SRC0
 	arcos.f
 	cartder.f
 	cartprint.f
-	chainbuild.f
+	chainbuild.F
 	geomout.F
 	gnmr1.f
 	icant.f
@@ -37,11 +37,12 @@ set(UNRES_WHAM_SRC0
 	rescode.f
 	setup_var.f
 	slices.F
+	ssMD.F
 	store_parm.F
 	timing.F
 	wham_calc1.F
         readrtns_compar.F
-	readpdb.f
+	readpdb.F
 	fitsq.f 
 	contact.f
 	elecont.f
@@ -59,6 +60,7 @@ set(UNRES_WHAM_SRC0
 	proc_cont.f
 	define_pairs.f
 	mysort.f
+	dfa.F
 )
 
 set(UNRES_WHAM_PP_SRC
@@ -79,6 +81,7 @@ set(UNRES_WHAM_PP_SRC
 	readrtns_compar.F
 	readrtns.F
 	slices.F
+	ssMD.F
 	store_parm.F
 	timing.F
 	wham_calc1.F
@@ -94,7 +97,9 @@ set(UNRES_WHAM_PP_SRC
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+  set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+else ()
+  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -102,16 +107,35 @@ 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_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
 #=========================================
-# WHAM preprocesor flags
+#  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" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+
+#=========================================
+# Additional flags
 #=========================================
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM ") 
 
-set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 
 #=========================================
 # System specific flags
@@ -156,7 +180,7 @@ set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 
 #=========================================
 # cinfo.f workaround for CMake
@@ -200,19 +224,24 @@ set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_
 #=========================================
 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
-
-#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
 #=========================================
 # Link libraries
 #=========================================
-# link MPI library (libmpich.a)  
-target_link_libraries( UNRES_WHAM_BIN ${MPIF_LIBRARIES} )
+# link MPI libraries
+target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
 # link libxdrf.a 
 target_link_libraries( UNRES_WHAM_BIN xdrf )
 
 #=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
+
+
+#=========================================
 # TESTS 
 #=========================================