# dummy library for automatic dependency
set(UNRES_WHAM_SRC_DATA
- wham_data.f90
- w_compar_data.f90
- w_comm_local.f90
+ wham_data.F90
+ w_compar_data.F90
+ w_comm_local.F90
)
set(UNRES_WHAM_SRC0
- ../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/CSA_data.f90
- ../unres/data/energy_data.f90
- ../unres/data/geometry_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/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/CSA_data.F90
+ ../unres/data/energy_data.F90
+ ../unres/data/geometry_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
+ ../unres/io_config.F90
+ ../unres/regularize.F90
../unres/compare.F90
- io_database.f90
- io_wham.f90
- conform_compar.f90
- enecalc.f90
- wham_calc.f90
- work_partition.f90
- wham.f90
+ io_database.F90
+ io_wham.F90
+ conform_compar.F90
+ enecalc.F90
+ wham_calc.F90
+ work_partition.F90
+ wham.F90
)
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set (CMAKE_Fortran_FLAGS_RELEASE " -CB -g")
- set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
+ set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
set(FFLAGS0 "-fpp -mcmodel=medium -shared-intel " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
set(FFLAGS0 "-fpp -std=legacy -mcmodel=medium -g ")
-elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
set(FFLAGS0 "-fpp -mcmodel=medium -Mlarge_arrays ")
else ()
set(FFLAGS0 "-fpp -g -mcmodel=medium " )
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
elseif(UNRES_MD_FF STREQUAL "4P")
set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add old gfortran flags
set(CPPFLAGS "${CPPFLAGS} -DG77")
-elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
set(CPPFLAGS "${CPPFLAGS} -DPGI")
FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
list(APPEND UNRES_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
TODAY(DATE)
# generate cinfo.f
-set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
FILE(WRITE ${CINFO}
-"! CMake generated file cinfo.f90
+"! CMake generated file cinfo.F90
subroutine cinfo
use io_units
write(iout,*)'++++ Compile info ++++'
end ")
# set include path
-set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
#set_property(SOURCE proc_proc.c PROPERTY COMPILE_FLAGS "-D${CPPFLAGS}")
#=========================================
# Set full unres CSA sources
#=========================================
-set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
+set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
#=========================================
# Build the binary