X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=63fa1fedbc026063e6460819eda1fd084aea548f;hb=98ab6f62b288476b57cf515d4d04ddafda983979;hp=ec0b67ea927ac21431503e464ef76f3b5caadedb;hpb=c4d3af184529909554ad0472e52ca8987de91ca9;p=unres.git

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index ec0b67e..63fa1fe 100644
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -16,11 +16,12 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	energy_p_new.F
 	fitsq.f
 	geomout.F
+	gnmr1.f
 	hc.f
 	icant.f
 	initialize_p.F
 	intcor.f
-	int_from_cart1.f
+	int_from_cart1.F
 	main_clust.F
 	matmult.f
 	misc.f
@@ -29,15 +30,18 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	pinorm.f
 	probabl.F
 	read_coords.F
-	readpdb.f
+	readpdb.F
 	readrtns.F
 	rescode.f
 	setup_var.f
 	srtclust.f
+	ssMD.F
 	timing.F
 	track.F
 	wrtclust.f
 	work_partition.F
+	dfa.F
+	printmat.f
 )
 
 set(UNRES_CLUSTER_WHAM_PP_SRC
@@ -49,10 +53,10 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
 	probabl.F
 	read_coords.F
 	readrtns.F
+	ssMD.F
 	timing.F
 	track.F
 	work_partition.F
-	proc_proc.c
 ) 
 
 
@@ -62,18 +66,41 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/inlude_unres " ) 
+  set(FFLAGS0 "-std=legacy -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")
 
 # 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") 
@@ -113,25 +140,48 @@ 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)
+# 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(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} )
 
 #=========================================
 # Set full unres CLUSTER sources
 #=========================================
-set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_SOURCE_DIR}/proc_proc.c)
+set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
+
+
 
 #=========================================
 # Build the binary