arcos.f
cartder.f
cartprint.f
- chainbuild.f
+ chainbuild.F
geomout.F
gnmr1.f
icant.f
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
proc_cont.f
define_pairs.f
mysort.f
+ dfa.F
)
set(UNRES_WHAM_PP_SRC
readrtns_compar.F
readrtns.F
slices.F
+ ssMD.F
store_parm.F
timing.F
wham_calc1.F
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")
# 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