PMFprocess.F
)
+if(UNRES_DFA)
+ set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
+ set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
+endif(UNRES_DFA)
+
#================================================
# Set compiler flags for different sourcefiles
set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
endif(UNRES_MD_FF STREQUAL "GAB")
+if(UNRES_DFA)
+ set(CPPFLAGS "${CPPFLAGS} -DDFA")
+endif(UNRES_DFA)
+
#=========================================
# System specific flags
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+ 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)
else(UNRES_WITH_MPI)
# binary without mpi
set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)
+if(UNRES_DFA)
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+endif()
+
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)
+
+
+
+
endif(UNRES_CSA_FF STREQUAL "NEWCORR")
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
#=========================================
# test_prota_E0LL2Y.sh
#=========================================
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)
+if(UNRES_DFA)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
+
+endif(UNRES_DFA)
+
+
endif(UNRES_MD_FF STREQUAL "NEWCORR")
# add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
# add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
# add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
+ if(UNRES_DFA)
+ FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
+ 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_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()
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
if(UNRES_MD_FF STREQUAL "NEWCORR")
# add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
# add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
# add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
+
+ if(UNRES_DFA)
+ FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
+ 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_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()
+
endif(UNRES_MD_FF STREQUAL "NEWCORR")
endif(NOT UNRES_WITH_MPI)