energy_p_new.F
fitsq.f
geomout.F
+ gnmr1.f
hc.f
icant.f
initialize_p.F
rescode.f
setup_var.f
srtclust.f
+ ssMD.F
timing.F
track.F
wrtclust.f
probabl.F
read_coords.F
readrtns.F
+ ssMD.F
timing.F
track.F
work_partition.F
- proc_proc.c
)
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
+else ()
set(FFLAGS0 "-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")
# DEPENDS compinfo-wham-m )
#set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+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} ${CMAKE_CURRENT_SOURCE_DIR}/proc_proc.c)
+set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
+
+
#=========================================
# Build the binary
#=========================================
# Link libraries
#=========================================
-# link MPI library (libmpich.a)
+# link MPI libraries
if(UNRES_WITH_MPI)
- target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
+ target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a
target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )