X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=3c14090e2e48a1a4e9bc2de4edd6619cb8f1e224;hb=1ffd73d9e35f7523df8dd472e0a3dcdab00910b2;hp=243626097896f38a2c9e7c27ad216173a683aeb0;hpb=8ca80e88c3aaf3974fef6d7ea574c26a4f0ca7da;p=unres.git

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index 2436260..3c14090 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 +40,8 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	track.F
 	wrtclust.f
 	work_partition.F
+	dfa.F
+	printmat.f
 )
 
 set(UNRES_CLUSTER_WHAM_PP_SRC
@@ -67,7 +68,7 @@ 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")
 
 #=========================================
@@ -92,6 +93,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 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")
 
 #=========================================
@@ -138,14 +141,49 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+
+#=========================================
+# cinfo.f workaround for CMake
+#=========================================
+# 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" )  
 
 #=========================================
 # 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)
+
+
 
 #=========================================
 # Build the binary
@@ -167,6 +205,6 @@ target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)