cmake for unres4 cluster

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5016506..584d1d7 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -171,4 +171,4 @@ message("Detected ${architektura}-bit architecture")
 add_subdirectory(source/xdrf)
 add_subdirectory(source/unres)
 add_subdirectory(source/wham)
-#add_subdirectory(source/cluster)
+add_subdirectory(source/cluster)

diff --git a/source/cluster/CMakeLists.txt b/source/cluster/CMakeLists.txt
index 5feee37..1f39d0f 100644 (file)
--- a/source/cluster/CMakeLists.txt
+++ b/source/cluster/CMakeLists.txt
@@ -8,6 +8,36 @@ enable_language (Fortran)
 # Set source file lists
 #================================
 set(UNRES_CLUSTER_WHAM_SRC0 
+ clust_data.f90
+ ../wham/wham_data.f90
+ ../unres/data/names.f90
+ ../unres/data/io_units.f90
+ ../unres/data/calc_data.f90
+ ../unres/data/compare_data.f90
+ ../unres/data/control_data.f90
+ ../unres/data/energy_data.f90
+ ../unres/data/geometry_data.f90
+ ../unres/data/map_data.f90
+ ../unres/data/MCM_data.f90
+ ../unres/data/MD_data.f90
+ ../unres/data/minim_data.f90
+ ../unres/data/MPI_data.f90
+ ../unres/data/comm_local.f90
+ ../unres/math.f90
+ ../unres/geometry.f90
+ ../unres/io_base.f90
+ ../unres/energy.f90
+ ../unres/control.F90
+ ../unres/io_config.f90
+ ../unres/regularize.f90
+ ../wham/io_wham.f90
+ ../wham/conform_compar.f90
+ ../wham/work_partition.f90
+ probabl.f90
+ track.f90
+ hc.f90
+ io_clust.f90
+ cluster.f90
 )
 
 
@@ -15,13 +45,15 @@ set(UNRES_CLUSTER_WHAM_SRC0
 # Set compiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+  set (CMAKE_Fortran_FLAGS_RELEASE " ")
+  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")     
+  set(FFLAGS0 "-fpp -mcmodel=medium -shared-intel -ip " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+  set(FFLAGS0 "-std=legacy -mcmodel=medium " )
 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
-  set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
+  set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays " )
 else ()
-  set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+  set(FFLAGS0 "-mcmodel=medium " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -53,7 +85,7 @@ endif(UNRES_MD_FF STREQUAL "GAB")
 #=========================================
 # Additional flags
 #=========================================
-set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUSTER" )
 
 #=========================================
 # Compiler specific flags
@@ -93,7 +125,7 @@ endif(UNRES_WITH_MPI)
 #=========================================
 # Apply preprocesor flags to *.F files
 #=========================================
-set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
+set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
 
 
 #========================================
@@ -101,12 +133,12 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${
 #========================================
 set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 
-set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )  
+#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})
 
 #=========================================
 # Build the binary
@@ -128,7 +160,7 @@ target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
+install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
 
 
 #=========================================

diff --git a/source/cluster/Makefile b/source/cluster/Makefile
index 7c6499b..f76a4f8 100644 (file)
--- a/source/cluster/Makefile
+++ b/source/cluster/Makefile
@@ -128,8 +128,8 @@ io_base.o: ${UNRES_FILE}/io_base.f90
 energy.o: ${UNRES_FILE}/energy.f90
        ${FC} ${FFLAGSE} ${CPPFLAGS} ${UNRES_FILE}/energy.f90
 
-control.o: ${UNRES_FILE}/control.f90
-       ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/control.f90
+control.o: ${UNRES_FILE}/control.F90
+       ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/control.F90
 
 io_config.o: ${UNRES_FILE}/io_config.f90
        ${FC} ${FFLAGS2} ${CPPFLAGS} ${UNRES_FILE}/io_config.f90

diff --git a/source/wham/CMakeLists.txt b/source/wham/CMakeLists.txt
index de978d3..dd0cb28 100644 (file)
--- a/source/wham/CMakeLists.txt
+++ b/source/wham/CMakeLists.txt
@@ -119,7 +119,7 @@ elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(CPPFLAGS "${CPPFLAGS} -DG77") 
 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
   set(CPPFLAGS "${CPPFLAGS} -DPGI")
-  FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+  FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
   list(APPEND UNRES_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
   set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")