X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=7bdb6793f15ac21341889343877d2246d8e0df4a;hb=249fceea00b8557c7ac38ee380fec0405b431ab2;hp=32f25a7db4c62a737cb77fb6eaafaed1d6881b34;hpb=3f16a05d6bbc10aed9cb1f1c6fe5299139a400d6;p=unres.git

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index 32f25a7..7bdb679 100644
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -21,17 +21,16 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	icant.f
 	initialize_p.F
 	intcor.f
-	int_from_cart1.f
+	int_from_cart1.F
 	main_clust.F
 	matmult.f
 	misc.f
 	noyes.f
 	parmread.F
 	pinorm.f
-	printmat.f
 	probabl.F
 	read_coords.F
-	readpdb.f
+	readpdb.F
 	readrtns.F
 	rescode.f
 	setup_var.f
@@ -41,6 +40,7 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	track.F
 	wrtclust.f
 	work_partition.F
+	dfa.F
 )
 
 set(UNRES_CLUSTER_WHAM_PP_SRC
@@ -67,12 +67,10 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
 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 " ) 
+  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
-#=========================================
 # Add MPI compiler flags
-#=========================================
 if(UNRES_WITH_MPI)
   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 endif(UNRES_WITH_MPI)
@@ -141,20 +139,37 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${
 set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
 
 #=========================================
-# cinfo.f stupid workaround for cmake
-#  - shame on me ]:)
+# cinfo.f workaround for CMake
 #=========================================
-#set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-#add_executable(compinfo-wham-m compinfo.c)
-#set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
-
-#set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
-#add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f 
-#	COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
-#	COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS 
-#	COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true	
-#	DEPENDS compinfo-wham-m )
-#set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+# get the current date  
+TODAY(DATE)
+# generate cinfo.f
+
+set(CINFO "${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 ${UNRES_PATCH}'
+")
+
+CINFO_FORMAT(${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}" )
+
 
 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )  
 
@@ -163,7 +178,7 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 #=========================================
 # Set full unres CLUSTER sources
 #=========================================
-set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
+set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
 
 
 
@@ -176,9 +191,9 @@ set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUS
 #=========================================
 # Link libraries
 #=========================================
-# link MPI libraries
+# link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
+  target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )