ran.f
randgens.f
rattle.F
- readpdb.F
+ readpdb-mult.F
readrtns_CSA.F
refsys.f
regularize.F
search.f optsave_dum.f
fdisy.f fdiag.f machpd.f kinetic_CASC.F
contact_cp.F
+ make_xx_list.F
+ int_from_cart.F
)
set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
q_measure.F
ran.f
rattle.F
- readpdb.F
+ readpdb-mult.F
readrtns_CSA.F
regularize.F
rmdd.f
moments.F
muca_md.F
contact_cp.F
+ make_xx_list.F
+ int_from_cart.F
)
if(UNRES_DFA)
elseif(UNRES_MD_FF STREQUAL "4P")
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
elseif(UNRES_MD_FF STREQUAL "NEWCORR")
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_DFA)
set(CPPFLAGS "${CPPFLAGS} -DDFA")
endif(UNRES_DFA)
+if(UNRES_5D)
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
+endif()
#=========================================
# System specific flags
#========================================
# Setting binary name
#========================================
+
+set(DFA "")
+set(HCD-5D "")
+if(UNRES_DFA)
+ set(DFA "_DFA")
+endif()
+if(UNRES_5D)
+ set(HCD-5D "_HCD-5D")
+endif()
+
if(UNRES_WITH_MPI)
# binary with mpi
- if(UNRES_DFA)
- set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D_DFA.exe")
- else(UNRES_DFA)
- set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
- endif(UNRES_DFA)
+ set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
else(UNRES_WITH_MPI)
# binary without mpi
- set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_HCD-5D.exe")
+ set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
endif(UNRES_WITH_MPI)
#=========================================
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
target_link_libraries( UNRES_BIN-MD-M xdrf )
+#
+set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
#=========================================
# Install Path
DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
+ add_test(NAME UNRES_CHECKGRAD2_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
endif()