X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2FCMakeLists.txt;h=09848dba9b263c37529282abd38f20f856525244;hb=4accfa519c60f8cddfec0f16135342c1ea672fe9;hp=c929a443a2b8577ad590af5838d82d982a706f65;hpb=656ee3d88bc976ae9f7830160a393e72ee33aa48;p=unres.git

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index c929a44..09848db 100644
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -37,6 +37,7 @@ set(UNRES_WHAM_SRC0
 	rescode.f
 	setup_var.f
 	slices.F
+	ssMD.F
 	store_parm.F
 	timing.F
 	wham_calc1.F
@@ -79,6 +80,7 @@ set(UNRES_WHAM_PP_SRC
 	readrtns_compar.F
 	readrtns.F
 	slices.F
+	ssMD.F
 	store_parm.F
 	timing.F
 	wham_calc1.F
@@ -94,7 +96,9 @@ 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 +106,33 @@ 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
 #=========================================
 
-set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+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 -DWHAM ") 
+
 
 #=========================================
 # System specific flags
@@ -161,25 +182,32 @@ set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================
-# get current date
+# get the current date  
 TODAY(DATE)
 # generate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'MD Force field: ${UNRES_MD_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return 
-       end
 ")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
 # set include path
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
 
@@ -193,19 +221,24 @@ 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 
 #=========================================