# 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
)
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} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
#=========================================
# Build the binary
WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond_AM1_ext.parm
-export THETPAR=$DD/theta_abinitio_old_ext.parm
-export THETPARPDB=$DD/thetaml_ext.5parm
-export ROTPARPDB=$DD/scgauss_ext.parm
-export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
-export TORPAR=$DD/torsion_631Gdp_old_ext.parm
-export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
-export ELEPAR=$DD/electr_631Gdp_ext.parm
-export SIDEPAR=$DD/scinter_GB_ext.parm
-export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
-export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
-export SCPPAR=$DD/scp_ext.parm
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
export PATTERN=$DD/patterns.cart
export CONTFUNC=GB
-export SIDEP=$DD/contact_ext.3.parm
+export SIDEP=$DD/contact.3.parm
export SCRATCHDIR=.
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT