X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2FCMakeLists.txt;h=540872ae8b4a9cd6fce8da2079f6cb0274745953;hb=f38a5bce43e7aa0071f0a3862eff6e9866ff03a1;hp=0de3d7126fc7abbc69ea04279cd9f7c5712ad390;hpb=2053461d65548eb82cfd56ae09ec456dceb00ec4;p=unres.git

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index 0de3d71..540872a 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 +107,33 @@ 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
+#=========================================
+
+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 ") 
 
-set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 
 #=========================================
 # System specific flags
@@ -159,25 +181,41 @@ set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS
 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.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 compinfo.c)
-set_target_properties(compinfo-wham 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 )
-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 full unres CSA sources
 #=========================================
-set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c)
+set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
 
 #=========================================
 # Build the binary