bank.F
blas.f
bond_move.f
- cartder.F
cartprint.f
chainbuild.F
check_bond.f
initialize_p.F
intcartderiv.F
intcor.f
- intlocal.f
int_to_cart.f
- kinetic_lesyng.f
+ kinetic_lesyng.F
lagrangian_lesyng.F
local_move.f
- map.f
+ map.F
matmult.f
mc.F
mcm.F
minim_jlee.F
minim_mcmf.F
misc.f
- moments.f
+ moments.F
MP.F
MREMD.F
- muca_md.f
+ muca_md.F
newconf.f
parmread.F
permut.F
ran.f
randgens.f
rattle.F
- readpdb.F
+ readpdb-mult.F
readrtns_CSA.F
refsys.f
regularize.F
stochfric.F
sumsld.f
surfatom.f
- test.F
thread.F
timing.F
together.F
seq2chains.f
iperm.f
PMFprocess.F
+ cart2intgrad.F
+ inform.f iounit.f keys.f linmin.f math.f
+ minima.f scales.f output.f lbfgs.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 )
set(UNRES_MDM_PP_SRC
bank.F
- cartder.F
chainbuild.F
checkder_p.F
compare_s1.F
q_measure.F
ran.f
rattle.F
- readpdb.F
+ readpdb-mult.F
readrtns_CSA.F
regularize.F
rmdd.f
shift.F
stochfric.F
sumsld.f
- test.F
thread.F
timing.F
together.F
rmscalc.F
chain_symmetry.F
PMFprocess.F
+ cart2intgrad.F
+ lbfgs.F
+ kinetic_CASC.F
+ kinetic_lesyng.F
+ map.F
+ moments.F
+ muca_md.F
+ contact_cp.F
+ make_xx_list.F
+ int_from_cart.F
)
if(UNRES_DFA)
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
#=========================================
# Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
elseif(UNRES_MD_FF STREQUAL "4P")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+ 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" )
endif(UNRES_MD_FF STREQUAL "GAB")
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}_DFA.exe")
- else(UNRES_DFA)
- set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.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}.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()